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source: trunk/GSASIIplot.py @ 1459

Last change on this file since 1459 was 1459, checked in by vondreele, 9 years ago
add instrument parameters (flight path & detector 2-theta) needed for TOF rework reflection list for TOF change default diff curve & reflection marker offsets change weighting to instrument constants calibration to be 1/esd2 from peak fit positions - works a lot better 1st shot at TOF Rietveld refinement with derivatives - need to be checked for correctness (some are wrong)
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File size: 208.8 KB

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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2014-08-08 19:59:09 +0000 (Fri, 08 Aug 2014) $
9	# $Author: vondreele $
10	# $Revision: 1459 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1459 2014-08-08 19:59:09Z 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: 1459 $")
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	FoMax = math.sqrt(FosqMax)
361	xlabel = ['k, h=','h, k=','h, l=']
362	ylabel = ['l','l','k']
363	zones = ['100','010','001']
364	pzone = [[1,2],[0,2],[0,1]]
365	izone = zones.index(Data['Zone'])
366	Plot.set_title(Data['Type']+' for '+Title)
367	HKL = []
368	HKLF = []
369	time0 = time.time()
370	for refl in hklRef:
371	H = np.array(refl[:3])
372	if 'HKLF' in Name:
373	Fosq,sig,Fcsq = refl[5:8]
374	else:
375	Fosq,sig,Fcsq = refl[8],1.0,refl[9]
376	HKL.append(H)
377	HKLF.append([Fosq,sig,Fcsq])
378	if H[izone] == Data['Layer']:
379	A = 0
380	B = 0
381	if Type == 'Fosq':
382	A = scale*Fosq/FosqMax
383	B = scale*Fcsq/FosqMax
384	C = abs(A-B)
385	elif Type == 'Fo':
386	A = scale*math.sqrt(max(0,Fosq))/FoMax
387	B = scale*math.sqrt(max(0,Fcsq))/FoMax
388	C = abs(A-B)
389	elif Type == 'Unit Fc':
390	A = scale/2
391	B = scale/2
392	C = 0.0
393	if Fcsq and Fosq > 0:
394	A *= min(1.0,Fosq/Fcsq)
395	C = abs(A-B)
396	elif Type == '\|DFsq\|/sig':
397	if sig > 0.:
398	A = (Fosq-Fcsq)/(3*sig)
399	B = 0
400	elif Type == '\|DFsq\|>sig':
401	if sig > 0.:
402	A = (Fosq-Fcsq)/(3*sig)
403	if abs(A) < 1.0: A = 0
404	B = 0
405	elif Type == '\|DFsq\|>3sig':
406	if sig > 0.:
407	A = (Fosq-Fcsq)/(3*sig)
408	if abs(A) < 3.0: A = 0
409	B = 0
410	xy = (H[pzone[izone][0]],H[pzone[izone][1]])
411	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
412	if A > 0.0:
413	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
414	else:
415	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w'))
416	else:
417	if A > 0.0 and A > B:
418	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
419	if B:
420	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
421	if A < B:
422	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
423	radius = C
424	if radius > 0:
425	if A > B:
426	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
427	else:
428	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
429	# print 'plot time: %.3f'%(time.time()-time0)
430	HKL = np.array(HKL,dtype=np.int)
431	HKLF = np.array(HKLF)
432	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
433	Plot.set_ylabel(ylabel[izone],fontsize=12)
434	if not newPlot:
435	Page.toolbar.push_current()
436	Plot.set_xlim(xylim[0])
437	Plot.set_ylim(xylim[1])
438	# xylim = []
439	Page.toolbar.push_current()
440	Page.toolbar.draw()
441	else:
442	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
443	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
444	Page.canvas.draw()
445
446	################################################################################
447	##### Plot3DSngl
448	################################################################################
449
450	def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=''):
451	'''3D Structure factor plotting package - displays reflections as rings proportional
452	to F, F**2, etc. as requested as 3D array
453	'''
454
455	def OnKeyBox(event):
456	mode = cb.GetValue()
457	if mode in ['jpeg','bmp','tiff',]:
458	try:
459	import Image as Im
460	except ImportError:
461	try:
462	from PIL import Image as Im
463	except ImportError:
464	print "PIL/pillow Image module not present. Cannot save images without this"
465	raise Exception("PIL/pillow Image module not found")
466	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
467	size = Page.canvas.GetSize()
468	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
469	if mode in ['jpeg',]:
470	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
471	im = Image.new("RGBA", (size[0],size[1]))
472	else:
473	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
474	im = Image.new("RGB", (size[0],size[1]))
475	im.fromstring(Pix)
476	im.save(Fname,mode)
477	cb.SetValue(' save as/key:')
478	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
479	else:
480	event.key = cb.GetValue()[0]
481	cb.SetValue(' save as/key:')
482	wx.CallAfter(OnKey,event)
483	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
484
485	def OnKey(event): #on key UP!!
486	Choice = {'F':'Fo','S':'Fosq','U':'Unit','D':'dFsq','W':'dFsq/sig'}
487	try:
488	keyCode = event.GetKeyCode()
489	if keyCode > 255:
490	keyCode = 0
491	key = chr(keyCode)
492	except AttributeError: #if from OnKeyBox above
493	key = str(event.key).upper()
494	if key in ['C']:
495	drawingData['viewPoint'][0] = drawingData['default']
496	drawingData['viewDir'] = [0,0,1]
497	drawingData['oldxy'] = []
498	V0 = np.array([0,0,1])
499	V = np.inner(Amat,V0)
500	V /= np.sqrt(np.sum(V**2))
501	A = np.arccos(np.sum(V*V0))
502	Q = G2mth.AV2Q(A,[0,1,0])
503	drawingData['Quaternion'] = Q
504	Q = drawingData['Quaternion']
505	elif key == '+':
506	Data['Scale'] *= 1.25
507	elif key == '-':
508	Data['Scale'] /= 1.25
509	elif key == '0':
510	Data['Scale'] = 1.0
511	elif key == 'I':
512	Data['Iscale'] = not Data['Iscale']
513	elif key in Choice:
514	Data['Type'] = Choice[key]
515	Draw('key')
516
517	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
518	if Title != 'no phase':
519	generalData = G2frame.GetPhaseData()[Title]['General']
520	cell = generalData['Cell'][1:7]
521	else:
522	cell = [10,10,10,90,90,90]
523	drawingData = Data['Drawing']
524	defaultViewPt = copy.copy(drawingData['viewPoint'])
525	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
526	Gmat,gmat = G2lat.cell2Gmat(cell)
527	invcell = G2lat.Gmat2cell(Gmat)
528	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
529	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
530	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
531	Wt = np.array([255,255,255])
532	Rd = np.array([255,0,0])
533	Gr = np.array([0,255,0])
534	wxGreen = wx.Colour(0,255,0)
535	Bl = np.array([0,0,255])
536	Or = np.array([255,128,0])
537	wxOrange = wx.Colour(255,128,0)
538	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]])
539	uEdges = np.array([
540	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]]])
541	uColors = [Rd,Gr,Bl]
542
543	def FillHKLRC():
544	R = np.zeros(len(hklRef))
545	C = []
546	HKL = []
547	RC = []
548	for i,refl in enumerate(hklRef):
549	H = np.array(refl[:3])
550	if 'HKLF' in Name:
551	Fosq,sig,Fcsq = refl[5:8]
552	else:
553	Fosq,sig,Fcsq = refl[8],1.0,refl[9]
554	HKL.append(H)
555	if Data['Type'] == 'Unit':
556	R[i] = 0.1
557	C.append(Gr)
558	elif Data['Type'] == 'Fosq':
559	if Fosq > 0:
560	R[i] = Fosq
561	C.append(Gr)
562	else:
563	R[i] = -Fosq
564	C.append(Rd)
565	elif Data['Type'] == 'Fo':
566	if Fosq > 0:
567	R[i] = np.sqrt(Fosq)
568	C.append(Gr)
569	else:
570	R[i] = np.sqrt(-Fosq)
571	C.append(Rd)
572	elif Data['Type'] == 'dFsq/sig':
573	dFsig = (Fosq-Fcsq)/sig
574	if dFsig > 0:
575	R[i] = dFsig
576	C.append(Gr)
577	else:
578	R[i] = -dFsig
579	C.append(Rd)
580	elif Data['Type'] == 'dFsq':
581	dF = Fosq-Fcsq
582	if dF > 0:
583	R[i] = dF
584	C.append(Gr)
585	else:
586	R[i] = -dF
587	C.append(Rd)
588	R /= np.max(R)
589	R *= Data['Scale']
590	if Data['Iscale']:
591	R = np.where(R<=1.,R,1.)
592	C = np.array(C)
593	C = (C.T*R).T
594	R = np.ones_like(R)*0.1
595	return HKL,zip(list(R),C)
596
597	def SetTranslation(newxy):
598	#first get translation vector in screen coords.
599	oldxy = drawingData['oldxy']
600	if not len(oldxy): oldxy = list(newxy)
601	dxy = newxy-oldxy
602	drawingData['oldxy'] = list(newxy)
603	V = np.array([-dxy[0],dxy[1],0.])
604	#then transform to rotated crystal coordinates & apply to view point
605	Q = drawingData['Quaternion']
606	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
607	Tx,Ty,Tz = drawingData['viewPoint'][0]
608	Tx += V[0]*0.1
609	Ty += V[1]*0.1
610	Tz += V[2]*0.1
611	drawingData['viewPoint'][0] = Tx,Ty,Tz
612
613	def SetRotation(newxy):
614	'Perform a rotation in x-y space due to a left-mouse drag'
615	#first get rotation vector in screen coords. & angle increment
616	oldxy = drawingData['oldxy']
617	if not len(oldxy): oldxy = list(newxy)
618	dxy = newxy-oldxy
619	drawingData['oldxy'] = list(newxy)
620	V = np.array([dxy[1],dxy[0],0.])
621	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
622	if not A: return # nothing changed, nothing to do
623	# next transform vector back to xtal coordinates via inverse quaternion
624	# & make new quaternion
625	Q = drawingData['Quaternion']
626	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
627	DQ = G2mth.AVdeg2Q(A,V)
628	Q = G2mth.prodQQ(Q,DQ)
629	drawingData['Quaternion'] = Q
630	# finally get new view vector - last row of rotation matrix
631	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
632	VD /= np.sqrt(np.sum(VD**2))
633	drawingData['viewDir'] = VD
634
635	def SetRotationZ(newxy):
636	#first get rotation vector (= view vector) in screen coords. & angle increment
637	View = glGetIntegerv(GL_VIEWPORT)
638	cent = [View[2]/2,View[3]/2]
639	oldxy = drawingData['oldxy']
640	if not len(oldxy): oldxy = list(newxy)
641	dxy = newxy-oldxy
642	drawingData['oldxy'] = list(newxy)
643	V = drawingData['viewDir']
644	A = [0,0]
645	A[0] = dxy[1]*.25
646	A[1] = dxy[0]*.25
647	if newxy[0] > cent[0]:
648	A[0] *= -1
649	if newxy[1] < cent[1]:
650	A[1] *= -1
651	# next transform vector back to xtal coordinates & make new quaternion
652	Q = drawingData['Quaternion']
653	V = np.inner(Amat,V)
654	Qx = G2mth.AVdeg2Q(A[0],V)
655	Qy = G2mth.AVdeg2Q(A[1],V)
656	Q = G2mth.prodQQ(Q,Qx)
657	Q = G2mth.prodQQ(Q,Qy)
658	drawingData['Quaternion'] = Q
659
660	def OnMouseDown(event):
661	xy = event.GetPosition()
662	drawingData['oldxy'] = list(xy)
663
664	def OnMouseMove(event):
665	if event.ShiftDown(): #don't want any inadvertant moves when picking
666	return
667	newxy = event.GetPosition()
668
669	if event.Dragging():
670	if event.LeftIsDown():
671	SetRotation(newxy)
672	Q = drawingData['Quaternion']
673	elif event.RightIsDown():
674	SetTranslation(newxy)
675	Tx,Ty,Tz = drawingData['viewPoint'][0]
676	elif event.MiddleIsDown():
677	SetRotationZ(newxy)
678	Q = drawingData['Quaternion']
679	Draw('move')
680
681	def OnMouseWheel(event):
682	if event.ShiftDown():
683	return
684	drawingData['cameraPos'] += event.GetWheelRotation()/120.
685	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
686	Draw('wheel')
687
688	def SetBackground():
689	R,G,B,A = Page.camera['backColor']
690	glClearColor(R,G,B,A)
691	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
692
693	def SetLights():
694	glEnable(GL_DEPTH_TEST)
695	glShadeModel(GL_SMOOTH)
696	glEnable(GL_LIGHTING)
697	glEnable(GL_LIGHT0)
698	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
699	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
700	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
701
702	def RenderUnitVectors(x,y,z):
703	xyz = np.array([x,y,z])
704	glEnable(GL_COLOR_MATERIAL)
705	glLineWidth(1)
706	glPushMatrix()
707	glTranslate(x,y,z)
708	glBegin(GL_LINES)
709	for line,color in zip(uEdges,uColors):
710	glColor3ubv(color)
711	glVertex3fv(-line[1])
712	glVertex3fv(line[1])
713	glEnd()
714	glPopMatrix()
715	glColor4ubv([0,0,0,0])
716	glDisable(GL_COLOR_MATERIAL)
717
718	def RenderDots(XYZ,RC):
719	glEnable(GL_COLOR_MATERIAL)
720	XYZ = np.array(XYZ)
721	glPushMatrix()
722	for xyz,rc in zip(XYZ,RC):
723	x,y,z = xyz
724	r,c = rc
725	glColor3ubv(c)
726	glPointSize(r*50)
727	glBegin(GL_POINTS)
728	glVertex3fv(xyz)
729	glEnd()
730	glPopMatrix()
731	glColor4ubv([0,0,0,0])
732	glDisable(GL_COLOR_MATERIAL)
733
734	def Draw(caller=''):
735	#useful debug?
736	# if caller:
737	# print caller
738	# end of useful debug
739	G2frame.G2plotNB.status.SetStatusText('Plot type = %s for %s'%(Data['Type'],Name),1)
740	VS = np.array(Page.canvas.GetSize())
741	aspect = float(VS[0])/float(VS[1])
742	cPos = drawingData['cameraPos']
743	Zclip = drawingData['Zclip']*cPos/20.
744	Q = drawingData['Quaternion']
745	Tx,Ty,Tz = drawingData['viewPoint'][0]
746	G,g = G2lat.cell2Gmat(cell)
747	GS = G
748	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
749	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
750	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
751
752	HKL,RC = FillHKLRC()
753
754	SetBackground()
755	glInitNames()
756	glPushName(0)
757
758	glMatrixMode(GL_PROJECTION)
759	glLoadIdentity()
760	glViewport(0,0,VS[0],VS[1])
761	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
762	gluLookAt(0,0,cPos,0,0,0,0,1,0)
763	SetLights()
764
765	glMatrixMode(GL_MODELVIEW)
766	glLoadIdentity()
767	matRot = G2mth.Q2Mat(Q)
768	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
769	glMultMatrixf(matRot.T)
770	glMultMatrixf(B4mat.T)
771	glTranslate(-Tx,-Ty,-Tz)
772	x,y,z = drawingData['viewPoint'][0]
773	RenderUnitVectors(x,y,z)
774	RenderUnitVectors(0,0,0)
775	RenderDots(HKL,RC)
776	time0 = time.time()
777	# glEnable(GL_BLEND)
778	# glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
779	# glDisable(GL_BLEND)
780	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
781	Page.canvas.SwapBuffers()
782
783	# PlotStructure execution starts here (N.B. initialization above)
784	try:
785	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
786	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
787	except ValueError:
788	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
789	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
790	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
791	Page.views = False
792	view = False
793	altDown = False
794	Font = Page.GetFont()
795	Page.SetFocus()
796	Page.Choice = None
797	choice = [' save as/key:','jpeg','tiff','bmp','c: recenter to default','+: increase scale',
798	'-: decrease scale','f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
799	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
800	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
801	cb.SetValue(' save as/key:')
802	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
803	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
804	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
805	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
806	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
807	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
808	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
809	Page.camera['position'] = drawingData['cameraPos']
810	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
811	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
812	try:
813	Page.canvas.SetCurrent()
814	except:
815	pass
816	Draw('main')
817	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
818
819
820	################################################################################
821	##### PlotPatterns
822	################################################################################
823
824	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
825	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
826	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
827	plotting available.
828	'''
829	global HKL
830	global exclLines
831	global DifLine
832	global Ymax
833	plottype = plotType
834
835	def OnPlotKeyPress(event):
836	try: #one way to check if key stroke will work on plot
837	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
838	except TypeError:
839	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
840	return
841	newPlot = False
842	if event.key == 'w':
843	G2frame.Weight = not G2frame.Weight
844	if not G2frame.Weight and 'PWDR' in plottype:
845	G2frame.SinglePlot = True
846	newPlot = True
847	elif event.key == 'e' and 'SASD' in plottype:
848	G2frame.ErrorBars = not G2frame.ErrorBars
849	elif event.key == 'b':
850	G2frame.SubBack = not G2frame.SubBack
851	if not G2frame.SubBack:
852	G2frame.SinglePlot = True
853	elif event.key == 'n':
854	if G2frame.Contour:
855	pass
856	else:
857	G2frame.logPlot = not G2frame.logPlot
858	if not G2frame.logPlot:
859	G2frame.Offset[0] = 0
860	newPlot = True
861	elif event.key == 's' and 'PWDR' in plottype:
862	if G2frame.Contour:
863	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
864	choice.sort()
865	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
866	if dlg.ShowModal() == wx.ID_OK:
867	sel = dlg.GetSelection()
868	G2frame.ContourColor = choice[sel]
869	else:
870	G2frame.ContourColor = 'Paired'
871	dlg.Destroy()
872	elif G2frame.SinglePlot:
873	G2frame.SqrtPlot = not G2frame.SqrtPlot
874	if G2frame.SqrtPlot:
875	G2frame.delOffset = .002
876	G2frame.refOffset = -1.0
877	G2frame.refDelt = .001
878	else:
879	G2frame.delOffset = .02
880	G2frame.refOffset = -1.0
881	G2frame.refDelt = .01
882	newPlot = True
883	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
884	if G2frame.Contour:
885	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
886	elif G2frame.Offset[0] < 100.:
887	G2frame.Offset[0] += 1.
888	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
889	if G2frame.Contour:
890	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
891	elif G2frame.Offset[0] > 0.:
892	G2frame.Offset[0] -= 1.
893	elif event.key == 'l' and not G2frame.SinglePlot:
894	G2frame.Offset[1] -= 1.
895	elif event.key == 'r' and not G2frame.SinglePlot:
896	G2frame.Offset[1] += 1.
897	elif event.key == 'o' and not G2frame.SinglePlot:
898	G2frame.Cmax = 1.0
899	G2frame.Offset = [0,0]
900	elif event.key == 'c' and 'PWDR' in plottype:
901	newPlot = True
902	if not G2frame.Contour:
903	G2frame.SinglePlot = False
904	G2frame.Offset = [0.,0.]
905	else:
906	G2frame.SinglePlot = True
907	G2frame.Contour = not G2frame.Contour
908	elif event.key == 'q':
909	if 'PWDR' in plottype:
910	newPlot = True
911	G2frame.qPlot = not G2frame.qPlot
912	elif 'SASD' in plottype:
913	newPlot = True
914	G2frame.sqPlot = not G2frame.sqPlot
915	elif event.key == 'm':
916	G2frame.SqrtPlot = False
917	G2frame.SinglePlot = not G2frame.SinglePlot
918	newPlot = True
919	elif event.key == '+':
920	if G2frame.PickId:
921	G2frame.PickId = False
922	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
923	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
924	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
925	'mitchell','sinc','lanczos']
926	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
927	if dlg.ShowModal() == wx.ID_OK:
928	sel = dlg.GetSelection()
929	G2frame.Interpolate = choice[sel]
930	else:
931	G2frame.Interpolate = 'nearest'
932	dlg.Destroy()
933
934	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
935
936	def OnMotion(event):
937	xpos = event.xdata
938	if xpos: #avoid out of frame mouse position
939	ypos = event.ydata
940	Page.canvas.SetCursor(wx.CROSS_CURSOR)
941	try:
942	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
943	if 'C' in Parms['Type'][0]:
944	wave = G2mth.getWave(Parms)
945	if G2frame.qPlot and 'PWDR' in plottype:
946	try:
947	xpos = 2.0asind(xposwave/(4*math.pi))
948	except ValueError: #avoid bad value in asin beyond upper limit
949	pass
950	dsp = 0.0
951	if abs(xpos) > 0.: #avoid possible singularity at beam center
952	if 'PWDR' in plottype:
953	dsp = wave/(2.*sind(abs(xpos)/2.0))
954	q = 2.*np.pi/dsp
955	elif 'SASD' in plottype:
956	dsp = 2*np.pi/xpos
957	q = xpos
958	if G2frame.Contour:
959	if 'PWDR' in plottype:
960	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
961	elif 'SASD' in plottype:
962	G2frame.G2plotNB.status.SetStatusText('d =%9.5f q = %9.5f pattern ID =%5d'%(dsp,q,int(ypos)),1)
963	else:
964	if 'PWDR' in plottype:
965	if G2frame.SqrtPlot:
966	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
967	else:
968	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
969	elif 'SASD' in plottype:
970	G2frame.G2plotNB.status.SetStatusText('d =%9.5f q = %9.5f Intensity =%12.5g'%(dsp,q,ypos),1)
971	else: #TOF neutrons
972	dsp = 0.0
973	difC = Parms['difC'][1]
974	dsp = xpos/difC #rough approx.!
975	q = 2.*np.pi/dsp
976	if G2frame.Contour:
977	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
978	else:
979	if G2frame.SqrtPlot:
980	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
981	else:
982	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
983	if G2frame.itemPicked:
984	Page.canvas.SetToolTipString('%9.5f'%(xpos))
985	if G2frame.PickId:
986	found = []
987	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
988	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
989	if len(HKL):
990	view = Page.toolbar._views.forward()[0][:2]
991	wid = view[1]-view[0]
992	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
993	if len(found):
994	h,k,l = found[0][:3]
995	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
996	else:
997	Page.canvas.SetToolTipString('')
998
999	except TypeError:
1000	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1001
1002	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1003	olderr = np.seterr(invalid='ignore')
1004
1005	def OnPick(event):
1006	if G2frame.itemPicked is not None: return
1007	PatternId = G2frame.PatternId
1008	try:
1009	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1010	except TypeError:
1011	return
1012	if 'C' in Parms['Type'][0]:
1013	wave = G2mth.getWave(Parms)
1014	else:
1015	difC = Parms['difC'][1]
1016	PickId = G2frame.PickId
1017	pick = event.artist
1018	mouse = event.mouseevent
1019	xpos = pick.get_xdata()
1020	ypos = pick.get_ydata()
1021	ind = event.ind
1022	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1023	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1024	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1025	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1026	if 'C' in Parms['Type'][0]: #CW data - TOF later in an elif
1027	if G2frame.qPlot: #qplot - convert back to 2-theta
1028	xy[0] = 2.0asind(xy[0]wave/(4*math.pi))
1029	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1030	data['peaks'].append(XY)
1031	data['sigDict'] = {} #now invalid
1032	G2pdG.UpdatePeakGrid(G2frame,data)
1033	PlotPatterns(G2frame,plotType=plottype)
1034	else: #picked a peak list line
1035	G2frame.itemPicked = pick
1036	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1037	if ind.all() != [0]: #picked a data point
1038	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1039	data = G2frame.PatternTree.GetItemPyData(LimitId)
1040	if 'C' in Parms['Type'][0]: #CW data - TOF later in an elif
1041	if G2frame.qPlot and 'PWDR' in plottype: #qplot - convert back to 2-theta
1042	xy[0] = 2.0asind(xy[0]wave/(4*math.pi))
1043	if G2frame.ifGetExclude:
1044	excl = [0,0]
1045	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1046	excl[1] = excl[0]+0.1
1047	data.append(excl)
1048	G2frame.ifGetExclude = False
1049	else:
1050	if mouse.button==1:
1051	data[1][0] = min(xy[0],data[1][1])
1052	if mouse.button==3:
1053	data[1][1] = max(xy[0],data[1][0])
1054	G2frame.PatternTree.SetItemPyData(LimitId,data)
1055	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1056	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1057	else: #picked a limit line
1058	G2frame.itemPicked = pick
1059	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1060	if ind.all() != [0]: #picked a data point
1061	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1062	data = G2frame.PatternTree.GetItemPyData(LimitId)
1063	if mouse.button==1:
1064	data[1][0] = min(xy[0],data[1][1])
1065	if mouse.button==3:
1066	data[1][1] = max(xy[0],data[1][0])
1067	G2frame.PatternTree.SetItemPyData(LimitId,data)
1068	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1069	else: #picked a limit line
1070	G2frame.itemPicked = pick
1071	elif G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1072	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1073	G2frame.itemPicked = pick
1074	pick = str(pick)
1075
1076	def OnRelease(event):
1077	if G2frame.itemPicked is None: return
1078	if DifLine[0] and DifLine[0].get_label() in str(G2frame.itemPicked):
1079	ypos = event.ydata
1080	G2frame.delOffset = -ypos/Ymax
1081	G2frame.itemPicked = None
1082	PlotPatterns(G2frame,plotType=plottype)
1083	return
1084	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1085	if 'C' in Parms['Type'][0]:
1086	wave = G2mth.getWave(Parms)
1087	else:
1088	difC = Parms['difC'][1]
1089	xpos = event.xdata
1090	PickId = G2frame.PickId
1091	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1092	lines = []
1093	for line in G2frame.Lines:
1094	lines.append(line.get_xdata()[0])
1095	try:
1096	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1097	except ValueError:
1098	lineNo = -1
1099	if lineNo in [0,1] or lineNo in exclLines:
1100	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1101	data = G2frame.PatternTree.GetItemPyData(LimitId)
1102	id = lineNo/2+1
1103	id2 = lineNo%2
1104	if G2frame.qPlot and 'PWDR' in plottype:
1105	if 'C' in Parms['Type'][0]:
1106	data[id][id2] = 2.0asind(wavexpos/(4*math.pi))
1107	else:
1108	data[id][id2] = 2math.piParms['difC'][1]/xpos
1109	else:
1110	data[id][id2] = xpos
1111	if id > 1 and data[id][0] > data[id][1]:
1112	data[id].reverse()
1113	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1114	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1115	G2frame.PatternTree.SetItemPyData(LimitId,data)
1116	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1117	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1118	elif lineNo > 1:
1119	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1120	data = G2frame.PatternTree.GetItemPyData(PeakId)
1121	if event.button == 3:
1122	del data['peaks'][lineNo-2]
1123	else:
1124	if G2frame.qPlot:
1125	data['peaks'][lineNo-2][0] = 2.0asind(wavexpos/(4*math.pi))
1126	else:
1127	data['peaks'][lineNo-2][0] = xpos
1128	data['sigDict'] = {} #no longer valid
1129	G2frame.PatternTree.SetItemPyData(PeakId,data)
1130	G2pdG.UpdatePeakGrid(G2frame,data)
1131	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1132	lines = []
1133	for line in G2frame.Lines:
1134	lines.append(line.get_xdata()[0])
1135	try:
1136	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1137	except ValueError:
1138	lineNo = -1
1139	if lineNo in [0,1]:
1140	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1141	data = G2frame.PatternTree.GetItemPyData(LimitId)
1142	data[1][lineNo] = xpos
1143	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1144	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1145	G2frame.PatternTree.SetItemPyData(LimitId,data)
1146	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1147	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1148	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1149	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1150	if 'line' not in pick: #avoid data points, etc.
1151	num = Phases.keys().index(pick)
1152	if num:
1153	G2frame.refDelt = -(event.ydata-G2frame.refOffset)/(num*Ymax)
1154	else: #1st row of refl ticks
1155	G2frame.refOffset = event.ydata
1156	PlotPatterns(G2frame,plotType=plottype)
1157	G2frame.itemPicked = None
1158
1159	try:
1160	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1161	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1162	if not newPlot:
1163	Plot = Page.figure.gca() #get previous powder plot & get limits
1164	xylim = Plot.get_xlim(),Plot.get_ylim()
1165	Page.figure.clf()
1166	Plot = Page.figure.gca() #get a fresh plot after clf()
1167	except ValueError:
1168	if plottype == 'SASD':
1169	G2frame.logPlot = True
1170	G2frame.ErrorBars = True
1171	newPlot = True
1172	G2frame.Cmax = 1.0
1173	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1174	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1175	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1176	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1177	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1178	Page.canvas.mpl_connect('pick_event', OnPick)
1179	Page.canvas.mpl_connect('button_release_event', OnRelease)
1180	Page.canvas.mpl_connect('button_press_event',OnPress)
1181	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1182	Page.SetFocus()
1183	G2frame.G2plotNB.status.DestroyChildren()
1184	if G2frame.Contour:
1185	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1186	'i: interpolation method','s: color scheme','c: contour off')
1187	else:
1188	if G2frame.logPlot:
1189	if 'PWDR' in plottype:
1190	if G2frame.SinglePlot:
1191	Page.Choice = (' key press','n: log(I) off',
1192	'c: contour on','q: toggle q plot','m: toggle multidata plot','w: toggle divide by sig','+: no selection')
1193	else:
1194	Page.Choice = (' key press','n: log(I) off',
1195	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1196	'c: contour on','q: toggle q plot','m: toggle multidata plot','w: toggle divide by sig','+: no selection')
1197	elif 'SASD' in plottype:
1198	if G2frame.SinglePlot:
1199	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1200	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1201	else:
1202	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1203	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1204	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1205	else:
1206	if 'PWDR' in plottype:
1207	if G2frame.SinglePlot:
1208	Page.Choice = (' key press',
1209	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1210	'q: toggle q plot','m: toggle multidata plot','w: toggle divide by sig','+: no selection')
1211	else:
1212	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1213	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1214	'q: toggle q plot','m: toggle multidata plot','w: toggle divide by sig','+: no selection')
1215	elif 'SASD' in plottype:
1216	if G2frame.SinglePlot:
1217	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1218	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1219	else:
1220	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1221	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1222	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1223
1224	Page.keyPress = OnPlotKeyPress
1225	PickId = G2frame.PickId
1226	PatternId = G2frame.PatternId
1227	colors=['b','g','r','c','m','k']
1228	Lines = []
1229	exclLines = []
1230	if G2frame.SinglePlot:
1231	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1232	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1233	PlotList = [Pattern,]
1234	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1235	G2frame.PatternId, 'Instrument Parameters'))
1236	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1237	ParmList = [Parms,]
1238	SampleList = [Sample,]
1239	Title = Pattern[-1]
1240	else:
1241	Title = os.path.split(G2frame.GSASprojectfile)[1]
1242	PlotList = []
1243	ParmList = []
1244	SampleList = []
1245	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1246	while item:
1247	if plottype in G2frame.PatternTree.GetItemText(item):
1248	Pattern = G2frame.PatternTree.GetItemPyData(item)
1249	if len(Pattern) < 3: # put name on end if needed
1250	Pattern.append(G2frame.PatternTree.GetItemText(item))
1251	PlotList.append(Pattern)
1252	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1253	item,'Instrument Parameters'))[0])
1254	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1255	item, 'Sample Parameters')))
1256	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1257	lenX = 0
1258	if PickId:
1259	if G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
1260	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1261	HKL = []
1262	if Phases:
1263	try:
1264	for peak in Phases[G2frame.RefList]['RefList']:
1265	HKL.append(peak[:6])
1266	except TypeError:
1267	for peak in Phases[G2frame.RefList]:
1268	HKL.append(peak[:6])
1269	HKL = np.array(HKL)
1270	else:
1271	HKL = np.array(G2frame.HKL)
1272	Ymax = None
1273	for Pattern in PlotList:
1274	xye = Pattern[1]
1275	if xye[1] is None: continue
1276	if Ymax is None: Ymax = max(xye[1])
1277	Ymax = max(Ymax,max(xye[1]))
1278	if Ymax is None: return # nothing to plot
1279	offset = G2frame.Offset[0]*Ymax/100.0
1280	if G2frame.logPlot:
1281	Title = 'log('+Title+')'
1282	Plot.set_title(Title)
1283	if G2frame.qPlot or 'SASD' in plottype:
1284	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1285	else:
1286	if 'C' in ParmList[0]['Type'][0]:
1287	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1288	else:
1289	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1290	if G2frame.Weight:
1291	if 'PWDR' in plottype:
1292	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1293	elif 'SASD' in plottype:
1294	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1295	else:
1296	if 'C' in ParmList[0]['Type'][0]:
1297	if 'PWDR' in plottype:
1298	if G2frame.SqrtPlot:
1299	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1300	else:
1301	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1302	elif 'SASD' in plottype:
1303	if G2frame.sqPlot:
1304	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1305	else:
1306	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1307	else:
1308	if G2frame.SqrtPlot:
1309	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1310	else:
1311	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1312	if G2frame.Contour:
1313	ContourZ = []
1314	ContourY = []
1315	Nseq = 0
1316	for N,Pattern in enumerate(PlotList):
1317	Parms = ParmList[N]
1318	Sample = SampleList[N]
1319	if 'C' in Parms['Type'][0]:
1320	wave = G2mth.getWave(Parms)
1321	else:
1322	difC = Parms['difC'][1]
1323	ifpicked = False
1324	LimitId = 0
1325	if Pattern[1] is None: continue # skip over uncomputed simulations
1326	xye = ma.array(ma.getdata(Pattern[1]))
1327	Zero = Parms.get('Zero',[0.,0.])[1]
1328	if PickId:
1329	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1330	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1331	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1332	excls = limits[2:]
1333	for excl in excls:
1334	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1335	if G2frame.qPlot and 'PWDR' in plottype:
1336	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1337	if 'C' in Parms['Type'][0]:
1338	X = 4np.pinpsind((xye[0]-Zero)/2.0)/wave
1339	else:
1340	X = 2np.piParms['difC'][1]/(xye[0]-Zero)
1341	else:
1342	X = xye[0]-Zero
1343	if not lenX:
1344	lenX = len(X)
1345	if 'PWDR' in plottype:
1346	if G2frame.SqrtPlot:
1347	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1348	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1349	np.seterr(invalid=olderr['invalid'])
1350	else:
1351	Y = xye[1]+offset*N
1352	elif 'SASD' in plottype:
1353	B = xye[5]
1354	if G2frame.sqPlot:
1355	Y = xye[1]Sample['Scale'][0](1.005)*(offsetN)X*4
1356	else:
1357	Y = xye[1]Sample['Scale'][0](1.005)*(offsetN)
1358	if LimitId and ifpicked:
1359	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1360	if G2frame.qPlot and 'PWDR' in plottype:
1361	if 'C' in Parms['Type'][0]:
1362	limits = 4np.pinpsind(limits/2.0)/wave
1363	else:
1364	limits = 2np.pidifC/limits
1365	Lines.append(Plot.axvline(limits[1][0],color='g',dashes=(5,5),picker=3.))
1366	Lines.append(Plot.axvline(limits[1][1],color='r',dashes=(5,5),picker=3.))
1367	for i,item in enumerate(limits[2:]):
1368	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1369	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1370	exclLines += [2i+2,2i+3]
1371	if G2frame.Contour:
1372
1373	if lenX == len(X):
1374	ContourY.append(N)
1375	ContourZ.append(Y)
1376	ContourX = X
1377	Nseq += 1
1378	Plot.set_ylabel('Data sequence',fontsize=12)
1379	else:
1380	if 'SASD' in plottype and G2frame.logPlot:
1381	X = (1.01)(G2frame.Offset[1]N)
1382	else:
1383	X += G2frame.Offset[1].005N
1384	Xum = ma.getdata(X)
1385	DifLine = ['']
1386	if ifpicked:
1387	if G2frame.SqrtPlot:
1388	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1389	else:
1390	Z = xye[3]+offset*N
1391	if 'PWDR' in plottype:
1392	if G2frame.SqrtPlot:
1393	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1394	D = np.where(xye[5],(Y-Z),0.)-Ymax*G2frame.delOffset
1395	else:
1396	W = xye[4]+offset*N
1397	D = xye[5]-Ymax*G2frame.delOffset #powder background
1398	elif 'SASD' in plottype:
1399	if G2frame.sqPlot:
1400	W = xye[4]X*4
1401	Z = xye[3]X*4
1402	B = BX*4
1403	else:
1404	W = xye[4]
1405	if G2frame.SubBack:
1406	YB = Y-B
1407	ZB = Z
1408	else:
1409	YB = Y
1410	ZB = Z+B
1411	Plot.set_yscale("log",nonposy='mask')
1412	if np.any(W>0.):
1413	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1414	else:
1415	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1416	if G2frame.logPlot:
1417	if 'PWDR' in plottype:
1418	Plot.set_yscale("log",nonposy='mask')
1419	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1420	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1421	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1422	elif 'SASD' in plottype:
1423	Plot.set_xscale("log",nonposx='mask')
1424	Ibeg = np.searchsorted(X,limits[1][0])
1425	Ifin = np.searchsorted(X,limits[1][1])
1426	if G2frame.Weight:
1427	Plot.set_yscale("linear")
1428	DS = (YB-ZB)*np.sqrt(xye[2])
1429	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1430	Plot.axhline(0.,color=wx.BLACK)
1431	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1432	else:
1433	Plot.set_yscale("log",nonposy='mask')
1434	if G2frame.ErrorBars:
1435	if G2frame.sqPlot:
1436	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1437	ecolor=colors[N%6],picker=3.,clip_on=False)
1438	else:
1439	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1440	ecolor=colors[N%6],picker=3.,clip_on=False)
1441	else:
1442	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1443	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1444	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1445	elif G2frame.Weight and 'PWDR' in plottype:
1446	DY = xye[1]*np.sqrt(xye[2])
1447	Ymax = max(DY)
1448	DZ = xye[3]*np.sqrt(xye[2])
1449	DS = xye[5]np.sqrt(xye[2])-YmaxG2frame.delOffset
1450	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1451	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1452	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1453	Plot.axhline(0.,color=wx.BLACK)
1454	else:
1455	if G2frame.SubBack:
1456	if 'PWDR' in plottype:
1457	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1458	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1459	else:
1460	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1461	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1462	else:
1463	if 'PWDR' in plottype:
1464	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1465	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1466	else:
1467	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1468	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1469	if 'PWDR' in plottype:
1470	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1471	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1472	Plot.axhline(0.,color=wx.BLACK)
1473	Page.canvas.SetToolTipString('')
1474	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1475	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1476	Page.canvas.SetToolTipString(tip)
1477	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1478	for item in data['peaks']:
1479	if G2frame.qPlot:
1480	if 'C' in Parms['Type'][0]:
1481	Lines.append(Plot.axvline(4math.pisind(item[0]/2.)/wave,color=colors[N%6],picker=2.))
1482	else:
1483	Lines.append(Plot.axvline(2math.pidifC/item[0],color=colors[N%6],picker=2.))
1484	else:
1485	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1486	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1487	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1488	Page.canvas.SetToolTipString(tip)
1489	data = G2frame.LimitsTable.GetData()
1490
1491	else: #not picked
1492	if G2frame.logPlot:
1493	if 'PWDR' in plottype:
1494	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1495	elif 'SASD' in plottype:
1496	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1497	else:
1498	if 'PWDR' in plottype:
1499	Plot.plot(X,Y,colors[N%6],picker=False)
1500	elif 'SASD' in plottype:
1501	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1502	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1503
1504	if G2frame.logPlot and 'PWDR' in plottype:
1505	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1506	if PickId and not G2frame.Contour:
1507	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1508	if 'C' in Parms['Type'][0]:
1509	wave = G2mth.getWave(Parms)
1510	else:
1511	difC = Parms['difC'][1]
1512	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1513	peaks = np.array((G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))))[0]
1514	for peak in peaks:
1515	if G2frame.qPlot:
1516	Plot.axvline(4np.pisind(peak[0]/2.0)/wave,color='b')
1517	else:
1518	Plot.axvline(peak[0],color='b')
1519	for hkl in G2frame.HKL:
1520	if G2frame.qPlot:
1521	Plot.axvline(4np.pisind(hkl[5]/2.0)/wave,color='r',dashes=(5,5))
1522	else:
1523	Plot.axvline(hkl[5],color='r',dashes=(5,5))
1524	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1525	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1526	refColors=['b','r','c','g','m','k']
1527	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1528	for pId,phase in enumerate(Phases):
1529	try: #patch for old style reflection lists
1530	peaks = Phases[phase]['RefList']
1531	except TypeError:
1532	peaks = Phases[phase]
1533	if not len(peaks):
1534	continue
1535	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1536	pos = G2frame.refOffset-pIdYmaxG2frame.refDelt*np.ones_like(peak)
1537	if G2frame.qPlot:
1538	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1539	else:
1540	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1541	if len(Phases):
1542	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1543	if handles:
1544	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1545
1546	if G2frame.Contour:
1547	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1548	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1549	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1550	Page.figure.colorbar(Img)
1551	else:
1552	G2frame.Lines = Lines
1553	if not newPlot:
1554	Page.toolbar.push_current()
1555	Plot.set_xlim(xylim[0])
1556	Plot.set_ylim(xylim[1])
1557	# xylim = []
1558	Page.toolbar.push_current()
1559	Page.toolbar.draw()
1560	else:
1561	Page.canvas.draw()
1562	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1563	# and sqrt(-ve) in np.where usage
1564	# G2frame.Pwdr = True
1565
1566	################################################################################
1567	##### PlotDeltSig
1568	################################################################################
1569
1570	def PlotDeltSig(G2frame,kind):
1571	'needs a doc string'
1572	try:
1573	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1574	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1575	Page.figure.clf()
1576	Plot = Page.figure.gca() #get a fresh plot after clf()
1577	except ValueError:
1578	newPlot = True
1579	G2frame.Cmax = 1.0
1580	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1581	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1582	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1583	Page.Choice = None
1584	PatternId = G2frame.PatternId
1585	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1586	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1587	wtFactor = Pattern[0]['wtFactor']
1588	if kind == 'PWDR':
1589	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1590	xye = np.array(Pattern[1])
1591	xmin = np.searchsorted(xye[0],limits[0])
1592	xmax = np.searchsorted(xye[0],limits[1])
1593	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1594	elif kind == 'HKLF':
1595	refl = Pattern[1]
1596	DS = []
1597	for ref in refl:
1598	if ref[6] > 0.:
1599	DS.append((ref[5]-ref[7])/ref[6])
1600	Page.SetFocus()
1601	G2frame.G2plotNB.status.DestroyChildren()
1602	DS.sort()
1603	EDS = np.zeros_like(DS)
1604	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1605	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1606	T = np.sqrt(np.log(1.0/DX**2))
1607	top = 2.515517+0.802853T+0.010328T**2
1608	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1609	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1610	low1 = np.searchsorted(EDS,-1.)
1611	hi1 = np.searchsorted(EDS,1.)
1612	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1613	frac = 100.*(hi1-low1)/len(DS)
1614	G2frame.G2plotNB.status.SetStatusText( \
1615	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1616	Plot.set_title('Normal probability for '+Pattern[-1])
1617	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1618	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1619	Plot.plot(EDS,DS,'r+',label='result')
1620	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
1621	Plot.legend(loc='upper left')
1622	np.seterr(invalid='warn')
1623	Page.canvas.draw()
1624
1625	################################################################################
1626	##### PlotISFG
1627	################################################################################
1628
1629	def PlotISFG(G2frame,newPlot=False,type=''):
1630	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
1631	or multiple plots with waterfall and contour plots as options
1632	'''
1633	if not type:
1634	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
1635	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
1636	return
1637	superMinusOne = unichr(0xaf)+unichr(0xb9)
1638
1639	def OnPlotKeyPress(event):
1640	newPlot = False
1641	if event.key == 'u':
1642	if G2frame.Contour:
1643	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1644	elif G2frame.Offset[0] < 100.:
1645	G2frame.Offset[0] += 1.
1646	elif event.key == 'd':
1647	if G2frame.Contour:
1648	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1649	elif G2frame.Offset[0] > 0.:
1650	G2frame.Offset[0] -= 1.
1651	elif event.key == 'l':
1652	G2frame.Offset[1] -= 1.
1653	elif event.key == 'r':
1654	G2frame.Offset[1] += 1.
1655	elif event.key == 'o':
1656	G2frame.Offset = [0,0]
1657	elif event.key == 'c':
1658	newPlot = True
1659	G2frame.Contour = not G2frame.Contour
1660	if not G2frame.Contour:
1661	G2frame.SinglePlot = False
1662	G2frame.Offset = [0.,0.]
1663	elif event.key == 's':
1664	if G2frame.Contour:
1665	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1666	choice.sort()
1667	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1668	if dlg.ShowModal() == wx.ID_OK:
1669	sel = dlg.GetSelection()
1670	G2frame.ContourColor = choice[sel]
1671	else:
1672	G2frame.ContourColor = 'Paired'
1673	dlg.Destroy()
1674	else:
1675	G2frame.SinglePlot = not G2frame.SinglePlot
1676	elif event.key == 'i': #for smoothing contour plot
1677	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1678	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1679	'mitchell','sinc','lanczos']
1680	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1681	if dlg.ShowModal() == wx.ID_OK:
1682	sel = dlg.GetSelection()
1683	G2frame.Interpolate = choice[sel]
1684	else:
1685	G2frame.Interpolate = 'nearest'
1686	dlg.Destroy()
1687	elif event.key == 't' and not G2frame.Contour:
1688	G2frame.Legend = not G2frame.Legend
1689	PlotISFG(G2frame,newPlot=newPlot,type=type)
1690
1691	def OnKeyBox(event):
1692	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
1693	event.key = cb.GetValue()[0]
1694	cb.SetValue(' key press')
1695	wx.CallAfter(OnPlotKeyPress,event)
1696	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
1697
1698	def OnMotion(event):
1699	xpos = event.xdata
1700	if xpos: #avoid out of frame mouse position
1701	ypos = event.ydata
1702	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1703	try:
1704	if G2frame.Contour:
1705	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
1706	else:
1707	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
1708	except TypeError:
1709	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
1710
1711	xylim = []
1712	try:
1713	plotNum = G2frame.G2plotNB.plotList.index(type)
1714	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1715	if not newPlot:
1716	Plot = Page.figure.gca() #get previous plot & get limits
1717	xylim = Plot.get_xlim(),Plot.get_ylim()
1718	Page.figure.clf()
1719	Plot = Page.figure.gca()
1720	except ValueError:
1721	newPlot = True
1722	G2frame.Cmax = 1.0
1723	Plot = G2frame.G2plotNB.addMpl(type).gca()
1724	plotNum = G2frame.G2plotNB.plotList.index(type)
1725	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1726	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1727	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1728
1729	Page.SetFocus()
1730	G2frame.G2plotNB.status.DestroyChildren()
1731	if G2frame.Contour:
1732	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
1733	'i: interpolation method','s: color scheme','c: contour off')
1734	else:
1735	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
1736	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
1737	Page.keyPress = OnPlotKeyPress
1738	PatternId = G2frame.PatternId
1739	PickId = G2frame.PickId
1740	Plot.set_title(type)
1741	if type == 'G(R)':
1742	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
1743	else:
1744	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
1745	Plot.set_ylabel(r''+type,fontsize=14)
1746	colors=['b','g','r','c','m','k']
1747	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
1748	Pattern = []
1749	if G2frame.SinglePlot:
1750	name = G2frame.PatternTree.GetItemText(PatternId)
1751	name = type+name[4:]
1752	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
1753	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1754	if Pattern:
1755	Pattern.append(name)
1756	PlotList = [Pattern,]
1757	else:
1758	PlotList = []
1759	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1760	while item:
1761	if 'PDF' in G2frame.PatternTree.GetItemText(item):
1762	name = type+G2frame.PatternTree.GetItemText(item)[4:]
1763	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
1764	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1765	if Pattern:
1766	Pattern.append(name)
1767	PlotList.append(Pattern)
1768	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1769	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
1770	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
1771	Xb = [0.,10.]
1772	Yb = [0.,-40.np.pinumbDen]
1773	Ymax = 1.0
1774	lenX = 0
1775	for Pattern in PlotList:
1776	xye = Pattern[1]
1777	Ymax = max(Ymax,max(xye[1]))
1778	offset = G2frame.Offset[0]*Ymax/100.0
1779	if G2frame.Contour:
1780	ContourZ = []
1781	ContourY = []
1782	Nseq = 0
1783	for N,Pattern in enumerate(PlotList):
1784	xye = Pattern[1]
1785	if PickId:
1786	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1787	X = xye[0]
1788	if not lenX:
1789	lenX = len(X)
1790	Y = xye[1]+offset*N
1791	if G2frame.Contour:
1792	if lenX == len(X):
1793	ContourY.append(N)
1794	ContourZ.append(Y)
1795	ContourX = X
1796	Nseq += 1
1797	Plot.set_ylabel('Data sequence',fontsize=12)
1798	else:
1799	X = xye[0]+G2frame.Offset[1].005N
1800	if ifpicked:
1801	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1802	Page.canvas.SetToolTipString('')
1803	else:
1804	if G2frame.Legend:
1805	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
1806	else:
1807	Plot.plot(X,Y,colors[N%6],picker=False)
1808	if type == 'G(R)':
1809	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
1810	elif type == 'F(Q)':
1811	Plot.axhline(0.,color=wx.BLACK)
1812	elif type == 'S(Q)':
1813	Plot.axhline(1.,color=wx.BLACK)
1814	if G2frame.Contour:
1815	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1816	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1817	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1818	Page.figure.colorbar(Img)
1819	elif G2frame.Legend:
1820	Plot.legend(loc='best')
1821	if not newPlot:
1822	Page.toolbar.push_current()
1823	Plot.set_xlim(xylim[0])
1824	Plot.set_ylim(xylim[1])
1825	xylim = []
1826	Page.toolbar.push_current()
1827	Page.toolbar.draw()
1828	else:
1829	Page.canvas.draw()
1830
1831	################################################################################
1832	##### PlotCalib
1833	################################################################################
1834
1835	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
1836	'''plot of CW or TOF peak calibration
1837	'''
1838	def OnMotion(event):
1839	xpos = event.xdata
1840	if xpos: #avoid out of frame mouse position
1841	ypos = event.ydata
1842	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1843	try:
1844	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
1845	except TypeError:
1846	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
1847	found = []
1848	wid = 1
1849	view = Page.toolbar._views.forward()
1850	if view:
1851	view = view[0][:2]
1852	wid = view[1]-view[0]
1853	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
1854	if len(found):
1855	pos = found[0][1]
1856	if 'C' in Inst['Type'][0]:
1857	Page.canvas.SetToolTipString('position=%.4f'%(pos))
1858	else:
1859	Page.canvas.SetToolTipString('position=%.2f'%(pos))
1860	else:
1861	Page.canvas.SetToolTipString('')
1862
1863	Title = 'Position calibration'
1864	try:
1865	plotNum = G2frame.G2plotNB.plotList.index(Title)
1866	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1867	if not newPlot:
1868	Plot = Page.figure.gca()
1869	xylim = Plot.get_xlim(),Plot.get_ylim()
1870	Page.figure.clf()
1871	Plot = Page.figure.gca()
1872	except ValueError:
1873	newPlot = True
1874	Plot = G2frame.G2plotNB.addMpl(Title).gca()
1875	plotNum = G2frame.G2plotNB.plotList.index(Title)
1876	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1877	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1878
1879	Page.Choice = None
1880	Page.SetFocus()
1881	G2frame.G2plotNB.status.DestroyChildren()
1882	Plot.set_title(Title)
1883	Plot.set_xlabel(r'd-spacing',fontsize=14)
1884	if 'C' in Inst['Type'][0]:
1885	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
1886	else:
1887	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
1888	for ixy,xy in enumerate(XY):
1889	X,Y = xy
1890	Yc = G2lat.Dsp2pos(Inst,X)
1891	if 'C' in Inst['Type'][0]:
1892	Y = Y-Yc
1893	E = Sigs[ixy]
1894	else:
1895	Y = (Y-Yc)/Yc
1896	E = Sigs[ixy]/Yc
1897	if E:
1898	Plot.errorbar(X,Y,ecolor='k',yerr=E)
1899	Plot.plot(X,Y,'kx',picker=3)
1900	Plot.axhline(0.,color='r',linestyle='--')
1901	if not newPlot:
1902	Page.toolbar.push_current()
1903	Plot.set_xlim(xylim[0])
1904	Plot.set_ylim(xylim[1])
1905	# xylim = []
1906	Page.toolbar.push_current()
1907	Page.toolbar.draw()
1908	else:
1909	Page.canvas.draw()
1910
1911	################################################################################
1912	##### PlotXY
1913	################################################################################
1914
1915	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
1916	'''simple plot of xy data, used for diagnostic purposes
1917	'''
1918	def OnMotion(event):
1919	xpos = event.xdata
1920	if xpos: #avoid out of frame mouse position
1921	ypos = event.ydata
1922	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1923	try:
1924	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
1925	except TypeError:
1926	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
1927
1928	try:
1929	plotNum = G2frame.G2plotNB.plotList.index(Title)
1930	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1931	if not newPlot:
1932	Plot = Page.figure.gca()
1933	xylim = Plot.get_xlim(),Plot.get_ylim()
1934	Page.figure.clf()
1935	Plot = Page.figure.gca()
1936	except ValueError:
1937	newPlot = True
1938	Plot = G2frame.G2plotNB.addMpl(Title).gca()
1939	plotNum = G2frame.G2plotNB.plotList.index(Title)
1940	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1941	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1942
1943	Page.Choice = None
1944	Page.SetFocus()
1945	G2frame.G2plotNB.status.DestroyChildren()
1946	Plot.set_title(Title)
1947	if labelX:
1948	Plot.set_xlabel(r''+labelX,fontsize=14)
1949	else:
1950	Plot.set_xlabel(r'X',fontsize=14)
1951	if labelY:
1952	Plot.set_ylabel(r''+labelY,fontsize=14)
1953	else:
1954	Plot.set_ylabel(r'Y',fontsize=14)
1955	colors=['b','g','r','c','m','k']
1956	for ixy,xy in enumerate(XY):
1957	X,Y = xy
1958	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
1959	if len(XY2):
1960	for ixy,xy in enumerate(XY2):
1961	X,Y = xy
1962	Plot.plot(X,Y,colors[ixy%6],picker=False)
1963	if not newPlot:
1964	Page.toolbar.push_current()
1965	Plot.set_xlim(xylim[0])
1966	Plot.set_ylim(xylim[1])
1967	xylim = []
1968	Page.toolbar.push_current()
1969	Page.toolbar.draw()
1970	else:
1971	Page.canvas.draw()
1972
1973	################################################################################
1974	##### PlotStrain
1975	################################################################################
1976
1977	def PlotStrain(G2frame,data,newPlot=False):
1978	'''plot of strain data, used for diagnostic purposes
1979	'''
1980	def OnMotion(event):
1981	xpos = event.xdata
1982	if xpos: #avoid out of frame mouse position
1983	ypos = event.ydata
1984	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1985	try:
1986	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
1987	except TypeError:
1988	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
1989
1990	try:
1991	plotNum = G2frame.G2plotNB.plotList.index('Strain')
1992	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1993	if not newPlot:
1994	Plot = Page.figure.gca()
1995	xylim = Plot.get_xlim(),Plot.get_ylim()
1996	Page.figure.clf()
1997	Plot = Page.figure.gca()
1998	except ValueError:
1999	newPlot = True
2000	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2001	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2002	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2003	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2004
2005	Page.Choice = None
2006	Page.SetFocus()
2007	G2frame.G2plotNB.status.DestroyChildren()
2008	Plot.set_title('Strain')
2009	Plot.set_ylabel(r'd-spacing',fontsize=14)
2010	Plot.set_xlabel(r'Azimuth',fontsize=14)
2011	colors=['b','g','r','c','m','k']
2012	for N,item in enumerate(data['d-zero']):
2013	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2014	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2015	Y,X = np.array(item['ImtaCalc'])
2016	Plot.plot(X,Y,colors[N%6],picker=False)
2017	if not newPlot:
2018	Page.toolbar.push_current()
2019	Plot.set_xlim(xylim[0])
2020	Plot.set_ylim(xylim[1])
2021	xylim = []
2022	Page.toolbar.push_current()
2023	Page.toolbar.draw()
2024	else:
2025	Page.canvas.draw()
2026
2027	################################################################################
2028	##### PlotSASDSizeDist
2029	################################################################################
2030
2031	def PlotSASDSizeDist(G2frame):
2032
2033	def OnPageChanged(event):
2034	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2035	if 'Powder' in PlotText:
2036	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2037	elif 'Size' in PlotText:
2038	PlotSASDSizeDist(G2frame)
2039
2040	def OnMotion(event):
2041	xpos = event.xdata
2042	if xpos: #avoid out of frame mouse position
2043	ypos = event.ydata
2044	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2045	try:
2046	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2047	except TypeError:
2048	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2049
2050	try:
2051	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2052	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2053	Page.figure.clf()
2054	Plot = Page.figure.gca() #get a fresh plot after clf()
2055	except ValueError:
2056	newPlot = True
2057	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2058	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2059	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2060	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2061	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2062	Page.Choice = None
2063	Page.SetFocus()
2064	PatternId = G2frame.PatternId
2065	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2066	Bins,Dbins,BinMag = data['Size']['Distribution']
2067	Plot.set_title('Size Distribution')
2068	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2069	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2070	if data['Size']['logBins']:
2071	Plot.set_xscale("log",nonposy='mask')
2072	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2073	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2074	if 'Size Calc' in data:
2075	Rbins,Dist = data['Size Calc']
2076	for i in range(len(Rbins)):
2077	if len(Rbins[i]):
2078	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2079	Page.canvas.draw()
2080
2081	################################################################################
2082	##### PlotPowderLines
2083	################################################################################
2084
2085	def PlotPowderLines(G2frame):
2086	''' plotting of powder lines (i.e. no powder pattern) as sticks
2087	'''
2088	global HKL
2089
2090	def OnMotion(event):
2091	xpos = event.xdata
2092	if xpos: #avoid out of frame mouse position
2093	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2094	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2095	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2096	found = []
2097	if len(HKL):
2098	view = Page.toolbar._views.forward()[0][:2]
2099	wid = view[1]-view[0]
2100	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
2101	if len(found):
2102	h,k,l = found[0][:3]
2103	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2104	else:
2105	Page.canvas.SetToolTipString('')
2106
2107	try:
2108	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2109	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2110	Page.figure.clf()
2111	Plot = Page.figure.gca()
2112	except ValueError:
2113	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2114	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2115	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2116	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2117
2118	Page.Choice = None
2119	Page.SetFocus()
2120	Plot.set_title('Powder Pattern Lines')
2121	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2122	PickId = G2frame.PickId
2123	PatternId = G2frame.PatternId
2124	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2125	for peak in peaks:
2126	Plot.axvline(peak[0],color='b')
2127	HKL = np.array(G2frame.HKL)
2128	for hkl in G2frame.HKL:
2129	Plot.axvline(hkl[5],color='r',dashes=(5,5))
2130	xmin = peaks[0][0]
2131	xmax = peaks[-1][0]
2132	delt = xmax-xmin
2133	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2134	Plot.set_xlim(xlim)
2135	Page.canvas.draw()
2136	Page.toolbar.push_current()
2137
2138	################################################################################
2139	##### PlotPeakWidths
2140	################################################################################
2141
2142	def PlotPeakWidths(G2frame):
2143	''' Plotting of instrument broadening terms as function of 2-theta
2144	Seen when "Instrument Parameters" chosen from powder pattern data tree
2145	'''
2146	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2147	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2148	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.)
2149	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2150	PatternId = G2frame.PatternId
2151	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2152	if limitID:
2153	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2154	else:
2155	return
2156	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2157	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2158	if 'C' in Parms['Type'][0]:
2159	lam = G2mth.getWave(Parms)
2160	else:
2161	difC = Parms['difC'][0]
2162	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2163	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2164	except TypeError:
2165	print "Your peak list needs reformatting...",
2166	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2167	G2frame.PatternTree.SelectItem(item)
2168	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2169	G2frame.PatternTree.SelectItem(item)
2170	print "done"
2171	return
2172	try:
2173	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2174	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2175	Page.figure.clf()
2176	Plot = Page.figure.gca()
2177	except ValueError:
2178	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2179	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2180	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2181	Page.Choice = None
2182	Page.SetFocus()
2183
2184	Page.canvas.SetToolTipString('')
2185	colors=['b','g','r','c','m','k']
2186	X = []
2187	Y = []
2188	Z = []
2189	W = []
2190	if 'C' in Parms['Type'][0]:
2191	Plot.set_title('Instrument and sample peak widths')
2192	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2193	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2194	try:
2195	Xmin,Xmax = limits[1]
2196	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2197	Q = 4.np.pinpsind(X/2.)/lam
2198	Z = np.ones_like(X)
2199	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2200	s = 1.17741np.sqrt(data[4])np.pi/18000.
2201	g = data[6]*np.pi/18000.
2202	G = G2pwd.getgamFW(g,s)
2203	Y = s/nptand(X/2.)
2204	Z = g/nptand(X/2.)
2205	W = G/nptand(X/2.)
2206	Plot.plot(Q,Y,color='r',label='Gaussian')
2207	Plot.plot(Q,Z,color='g',label='Lorentzian')
2208	Plot.plot(Q,W,color='b',label='G+L')
2209
2210	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2211	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2212	gf = fit[6]*np.pi/18000.
2213	Gf = G2pwd.getgamFW(gf,sf)
2214	Yf = sf/nptand(X/2.)
2215	Zf = gf/nptand(X/2.)
2216	Wf = Gf/nptand(X/2.)
2217	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2218	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2219	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2220
2221	X = []
2222	Y = []
2223	Z = []
2224	W = []
2225	V = []
2226	for peak in peaks:
2227	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2228	try:
2229	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2230	except ValueError:
2231	s = 0.01
2232	g = peak[6]*math.pi/18000.
2233	G = G2pwd.getgamFW(g,s)
2234	Y.append(s/tand(peak[0]/2.))
2235	Z.append(g/tand(peak[0]/2.))
2236	W.append(G/tand(peak[0]/2.))
2237	if len(peaks):
2238	Plot.plot(X,Y,'+',color='r',label='G peak')
2239	Plot.plot(X,Z,'+',color='g',label='L peak')
2240	Plot.plot(X,W,'+',color='b',label='G+L peak')
2241	Plot.legend(loc='best')
2242	Page.canvas.draw()
2243	except ValueError:
2244	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2245	'%.3f'%(2*theta)
2246	G2frame.G2plotNB.Delete('Peak Widths')
2247	else:
2248	Plot.set_title('Instrument and sample peak coefficients')
2249	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2250	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2251	Xmin,Xmax = limits[1]
2252	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2253	Z = np.ones_like(T)
2254	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2255	ds = T/difC
2256	Q = 2.*np.pi/ds
2257	A = data[4]
2258	B = data[6]
2259	S = 1.17741*np.sqrt(data[8])/T
2260	G = data[10]/T
2261	Plot.plot(Q,A,color='r',label='Alpha')
2262	Plot.plot(Q,B,color='g',label='Beta')
2263	Plot.plot(Q,S,color='b',label='Gaussian')
2264	Plot.plot(Q,G,color='m',label='Lorentzian')
2265
2266	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2267	ds = T/difC
2268	Q = 2.*np.pi/ds
2269	Af = fit[4]
2270	Bf = fit[6]
2271	Sf = 1.17741*np.sqrt(fit[8])/T
2272	Gf = fit[10]/T
2273	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2274	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2275	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2276	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2277
2278	T = []
2279	A = []
2280	B = []
2281	S = []
2282	G = []
2283	W = []
2284	Q = []
2285	V = []
2286	for peak in peaks:
2287	T.append(peak[0])
2288	A.append(peak[4])
2289	B.append(peak[6])
2290	Q.append(2.np.pidifC/peak[0])
2291	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2292	G.append(peak[10]/peak[0])
2293
2294
2295	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2296	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2297	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2298	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2299	Plot.legend(loc='best')
2300	Page.canvas.draw()
2301
2302
2303	################################################################################
2304	##### PlotSizeStrainPO
2305	################################################################################
2306
2307	def PlotSizeStrainPO(G2frame,data,Start=False):
2308	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2309	'''
2310
2311	PatternId = G2frame.PatternId
2312	generalData = data['General']
2313	SGData = generalData['SGData']
2314	SGLaue = SGData['SGLaue']
2315	if Start: #initialize the spherical harmonics qlmn arrays
2316	ptx.pyqlmninit()
2317	Start = False
2318	# MuStrKeys = G2spc.MustrainNames(SGData)
2319	cell = generalData['Cell'][1:]
2320	A,B = G2lat.cell2AB(cell[:6])
2321	Vol = cell[6]
2322	useList = data['Histograms']
2323	phase = generalData['Name']
2324	plotType = generalData['Data plot type']
2325	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2326	for ptype in plotDict:
2327	G2frame.G2plotNB.Delete(ptype)
2328	if plotType in ['None']:
2329	return
2330
2331	for item in useList:
2332	if useList[item]['Show']:
2333	break
2334	else:
2335	return #nothing to show!!
2336
2337	numPlots = len(useList)
2338
2339	if plotType in ['Mustrain','Size']:
2340	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2341	else:
2342	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2343	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2344	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2345	Page.Choice = None
2346	Page.SetFocus()
2347	G2frame.G2plotNB.status.SetStatusText('',1)
2348	if not Page.IsShown():
2349	Page.Show()
2350
2351	for item in useList:
2352	if useList[item]['Show']:
2353	PHI = np.linspace(0.,360.,30,True)
2354	PSI = np.linspace(0.,180.,30,True)
2355	X = np.outer(npsind(PHI),npsind(PSI))
2356	Y = np.outer(npcosd(PHI),npsind(PSI))
2357	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2358	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2359	coeff = useList[item][plotDict[plotType]]
2360	except KeyError:
2361	break
2362	if plotType in ['Mustrain','Size']:
2363	if coeff[0] == 'isotropic':
2364	X *= coeff[1][0]
2365	Y *= coeff[1][0]
2366	Z *= coeff[1][0]
2367	elif coeff[0] == 'uniaxial':
2368
2369	def uniaxCalc(xyz,iso,aniso,axes):
2370	Z = np.array(axes)
2371	cp = abs(np.dot(xyz,Z))
2372	sp = np.sqrt(1.-cp**2)
2373	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2374	return R*xyz
2375
2376	iso,aniso = coeff[1][:2]
2377	axes = np.inner(A,np.array(coeff[3]))
2378	axes /= nl.norm(axes)
2379	Shkl = np.array(coeff[1])
2380	XYZ = np.dstack((X,Y,Z))
2381	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2382	X,Y,Z = np.dsplit(XYZ,3)
2383	X = X[:,:,0]
2384	Y = Y[:,:,0]
2385	Z = Z[:,:,0]
2386
2387	elif coeff[0] == 'ellipsoidal':
2388
2389	def ellipseCalc(xyz,E,R):
2390	XYZ = xyz*E.T
2391	return np.inner(XYZ.T,R)
2392
2393	S6 = coeff[4]
2394	Sij = G2lat.U6toUij(S6)
2395	E,R = nl.eigh(Sij)
2396	XYZ = np.dstack((X,Y,Z))
2397	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2398	X,Y,Z = np.dsplit(XYZ,3)
2399	X = X[:,:,0]
2400	Y = Y[:,:,0]
2401	Z = Z[:,:,0]
2402
2403	elif coeff[0] == 'generalized':
2404
2405	def genMustrain(xyz,SGData,A,Shkl):
2406	uvw = np.inner(A.T,xyz)
2407	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2408	sum = np.sum(np.multiply(Shkl,Strm))
2409	sum = np.where(sum > 0.01,sum,0.01)
2410	sum = np.sqrt(sum)*math.pi/.18 #centidegrees to radians!
2411	return sum*xyz
2412
2413	Shkl = np.array(coeff[4])
2414	if np.any(Shkl):
2415	XYZ = np.dstack((X,Y,Z))
2416	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2417	X,Y,Z = np.dsplit(XYZ,3)
2418	X = X[:,:,0]
2419	Y = Y[:,:,0]
2420	Z = Z[:,:,0]
2421
2422	if np.any(X) and np.any(Y) and np.any(Z):
2423	errFlags = np.seterr(all='ignore')
2424	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2425	np.seterr(all='ignore')
2426	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2427	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2428	Plot.set_xlim3d(XYZlim)
2429	Plot.set_ylim3d(XYZlim)
2430	Plot.set_zlim3d(XYZlim)
2431	Plot.set_aspect('equal')
2432	if plotType == 'Size':
2433	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2434	Plot.set_xlabel(r'X, $\mu$m')
2435	Plot.set_ylabel(r'Y, $\mu$m')
2436	Plot.set_zlabel(r'Z, $\mu$m')
2437	else:
2438	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2439	Plot.set_xlabel(r'X, $\mu$strain')
2440	Plot.set_ylabel(r'Y, $\mu$strain')
2441	Plot.set_zlabel(r'Z, $\mu$strain')
2442	else:
2443	h,k,l = generalData['POhkl']
2444	if coeff[0] == 'MD':
2445	print 'March-Dollase preferred orientation plot'
2446
2447	else:
2448	PH = np.array(generalData['POhkl'])
2449	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2450	SHCoef = {}
2451	for item in coeff[5]:
2452	L,N = eval(item.strip('C'))
2453	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2454	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2455	X = np.linspace(0,90.0,26)
2456	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2457	Plot.plot(X,Y,color='k',label=str(PH))
2458	Plot.legend(loc='best')
2459	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase)
2460	Plot.set_xlabel(r'$\psi$',fontsize=16)
2461	Plot.set_ylabel('MRD',fontsize=14)
2462	Page.canvas.draw()
2463
2464	################################################################################
2465	##### PlotTexture
2466	################################################################################
2467
2468	def PlotTexture(G2frame,data,Start=False):
2469	'''Pole figure, inverse pole figure, 3D pole distribution and 3D inverse pole distribution
2470	plotting.
2471	dict generalData contains all phase info needed which is in data
2472	'''
2473
2474	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2475	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2476	PatternId = G2frame.PatternId
2477	generalData = data['General']
2478	SGData = generalData['SGData']
2479	textureData = generalData['SH Texture']
2480	G2frame.G2plotNB.Delete('Texture')
2481	if not textureData['Order']:
2482	return #no plot!!
2483	SHData = generalData['SH Texture']
2484	SHCoef = SHData['SH Coeff'][1]
2485	cell = generalData['Cell'][1:7]
2486	Amat,Bmat = G2lat.cell2AB(cell)
2487	sq2 = 1.0/math.sqrt(2.0)
2488
2489	def rp2xyz(r,p):
2490	z = npcosd(r)
2491	xy = np.sqrt(1.-z**2)
2492	return xynpsind(p),xynpcosd(p),z
2493
2494	def OnMotion(event):
2495	SHData = data['General']['SH Texture']
2496	if event.xdata and event.ydata: #avoid out of frame errors
2497	xpos = event.xdata
2498	ypos = event.ydata
2499	if 'Inverse' in SHData['PlotType']:
2500	r = xpos2+ypos2
2501	if r <= 1.0:
2502	if 'equal' in G2frame.Projection:
2503	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2504	else:
2505	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2506	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2507	xyz = np.inner(Amat.T,np.array([rp2xyz(r,p)]))
2508	y,x,z = list(xyz/np.max(np.abs(xyz)))
2509
2510	G2frame.G2plotNB.status.SetFields(['',
2511	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2512
2513	elif 'Axial' in SHData['PlotType']:
2514	pass
2515
2516	else: #ordinary pole figure
2517	z = xpos2+ypos2
2518	if z <= 1.0:
2519	z = np.sqrt(z)
2520	if 'equal' in G2frame.Projection:
2521	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2522	else:
2523	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2524	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2525	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2526
2527	try:
2528	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2529	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2530	Page.figure.clf()
2531	Plot = Page.figure.gca()
2532	if not Page.IsShown():
2533	Page.Show()
2534	except ValueError:
2535	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2536	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2537	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2538	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2539
2540	Page.Choice = None
2541	Page.SetFocus()
2542	G2frame.G2plotNB.status.SetFields(['',''])
2543	PH = np.array(SHData['PFhkl'])
2544	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2545	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2546	PX = np.array(SHData['PFxyz'])
2547	gam = atan2d(PX[0],PX[1])
2548	xy = math.sqrt(PX[0]2+PX[1]2)
2549	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2550	psi = asind(xy/xyz)
2551	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2552	if 'Axial' in SHData['PlotType']:
2553	X = np.linspace(0,90.0,26)
2554	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2555	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2556	Plot.legend(loc='best')
2557	Plot.set_title('Axial distribution for HKL='+str(SHData['PFhkl']))
2558	Plot.set_xlabel(r'$\psi$',fontsize=16)
2559	Plot.set_ylabel('MRD',fontsize=14)
2560
2561	else:
2562	npts = 201
2563	if 'Inverse' in SHData['PlotType']:
2564	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2565	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2566	if 'equal' in G2frame.Projection:
2567	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2568	else:
2569	R = np.where(R <= 1.,2.*npatand(R),0.0)
2570	Z = np.zeros_like(R)
2571	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2572	Z = np.reshape(Z,(npts,npts))
2573	CS = Plot.contour(Y,X,Z,aspect='equal')
2574	Plot.clabel(CS,fontsize=9,inline=1)
2575	try:
2576	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2577	except ValueError:
2578	pass
2579	Page.figure.colorbar(Img)
2580	Plot.set_title('Inverse pole figure for XYZ='+str(SHData['PFxyz']))
2581	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2582
2583	else:
2584	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2585	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2586	if 'equal' in G2frame.Projection:
2587	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2588	else:
2589	R = np.where(R <= 1.,2.*npatand(R),0.0)
2590	Z = np.zeros_like(R)
2591	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
2592	Z = np.reshape(Z,(npts,npts))
2593	try:
2594	CS = Plot.contour(Y,X,Z,aspect='equal')
2595	Plot.clabel(CS,fontsize=9,inline=1)
2596	except ValueError:
2597	pass
2598	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2599	Page.figure.colorbar(Img)
2600	Plot.set_title('Pole figure for HKL='+str(SHData['PFhkl']))
2601	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2602	Page.canvas.draw()
2603
2604	################################################################################
2605	##### PlotCovariance
2606	################################################################################
2607
2608	def PlotCovariance(G2frame,Data):
2609	'needs a doc string'
2610	if not Data:
2611	print 'No covariance matrix available'
2612	return
2613	varyList = Data['varyList']
2614	values = Data['variables']
2615	Xmax = len(varyList)
2616	covMatrix = Data['covMatrix']
2617	sig = np.sqrt(np.diag(covMatrix))
2618	xvar = np.outer(sig,np.ones_like(sig))
2619	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
2620	title = ' for\n'+Data['title']
2621	newAtomDict = Data.get('newAtomDict',{})
2622
2623
2624	def OnPlotKeyPress(event):
2625	newPlot = False
2626	if event.key == 's':
2627	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2628	choice.sort()
2629	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2630	if dlg.ShowModal() == wx.ID_OK:
2631	sel = dlg.GetSelection()
2632	G2frame.VcovColor = choice[sel]
2633	else:
2634	G2frame.VcovColor = 'RdYlGn'
2635	dlg.Destroy()
2636	PlotCovariance(G2frame,Data)
2637
2638	def OnMotion(event):
2639	#there is a problem here - reports wrong values
2640	if event.button:
2641	ytics = imgAx.get_yticks()
2642	ytics = np.where(ytics<len(varyList),ytics,-1)
2643	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
2644	imgAx.set_yticklabels(ylabs)
2645	if event.xdata and event.ydata: #avoid out of frame errors
2646	xpos = int(event.xdata+.5)
2647	ypos = int(event.ydata+.5)
2648	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
2649	if xpos == ypos:
2650	value = values[xpos]
2651	name = varyList[xpos]
2652	if varyList[xpos] in newAtomDict:
2653	name,value = newAtomDict[name]
2654	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
2655	else:
2656	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
2657	Page.canvas.SetToolTipString(msg)
2658	G2frame.G2plotNB.status.SetFields(['',msg])
2659
2660	try:
2661	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
2662	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2663	Page.figure.clf()
2664	Plot = Page.figure.gca()
2665	if not Page.IsShown():
2666	Page.Show()
2667	except ValueError:
2668	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
2669	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
2670	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2671	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2672	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2673	Page.Choice = ['s: to change colors']
2674	Page.keyPress = OnPlotKeyPress
2675	Page.SetFocus()
2676	G2frame.G2plotNB.status.SetFields(['',''])
2677	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
2678	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
2679	vmin=-1.,vmax=1.)
2680	imgAx = Img.get_axes()
2681	ytics = imgAx.get_yticks()
2682	ylabs = [varyList[int(i)] for i in ytics[:-1]]
2683	imgAx.set_yticklabels(ylabs)
2684	colorBar = Page.figure.colorbar(Img)
2685	Plot.set_title('V-Cov matrix'+title)
2686	Plot.set_xlabel('Variable number')
2687	Plot.set_ylabel('Variable name')
2688	Page.canvas.draw()
2689
2690	################################################################################
2691	##### PlotTorsion
2692	################################################################################
2693
2694	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
2695	'needs a doc string'
2696
2697	global names
2698	names = Names
2699	sum = np.sum(Torsion)
2700	torsion = np.log(2*Torsion+1.)/sum
2701	tMin = np.min(torsion)
2702	tMax = np.max(torsion)
2703	torsion = 3.*(torsion-tMin)/(tMax-tMin)
2704	X = np.linspace(0.,360.,num=45)
2705
2706	def OnPick(event):
2707	ind = event.ind[0]
2708	msg = 'atoms:'+names[ind]
2709	Page.canvas.SetToolTipString(msg)
2710	try:
2711	page = G2frame.dataDisplay.GetSelection()
2712	except:
2713	return
2714	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
2715	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
2716	torGrid.ClearSelection()
2717	for row in range(torGrid.GetNumberRows()):
2718	if names[ind] in torGrid.GetCellValue(row,0):
2719	torGrid.SelectRow(row)
2720	torGrid.ForceRefresh()
2721
2722	def OnMotion(event):
2723	if event.xdata and event.ydata: #avoid out of frame errors
2724	xpos = event.xdata
2725	ypos = event.ydata
2726	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
2727	Page.canvas.SetToolTipString(msg)
2728
2729	try:
2730	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
2731	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2732	Page.figure.clf()
2733	Plot = Page.figure.gca()
2734	if not Page.IsShown():
2735	Page.Show()
2736	except ValueError:
2737	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
2738	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
2739	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2740	Page.canvas.mpl_connect('pick_event', OnPick)
2741	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2742
2743	Page.SetFocus()
2744	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
2745	Plot.plot(X,torsion,'b+')
2746	if len(Coeff):
2747	X2 = np.linspace(0.,360.,45)
2748	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
2749	Plot.plot(X2,Y2,'r')
2750	if len(Angles):
2751	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
2752	Plot.plot(Angles,Eval,'ro',picker=5)
2753	Plot.set_xlim((0.,360.))
2754	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
2755	Plot.set_xlabel('angle',fontsize=16)
2756	Plot.set_ylabel('Energy',fontsize=16)
2757	Page.canvas.draw()
2758
2759	################################################################################
2760	##### PlotRama
2761	################################################################################
2762
2763	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
2764	'needs a doc string'
2765
2766	global names
2767	names = Names
2768	rama = np.log(2*Rama+1.)
2769	ramaMax = np.max(rama)
2770	rama = np.reshape(rama,(45,45))
2771	global Phi,Psi
2772	Phi = []
2773	Psi = []
2774
2775	def OnPlotKeyPress(event):
2776	newPlot = False
2777	if event.key == 's':
2778	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2779	choice.sort()
2780	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2781	if dlg.ShowModal() == wx.ID_OK:
2782	sel = dlg.GetSelection()
2783	G2frame.RamaColor = choice[sel]
2784	else:
2785	G2frame.RamaColor = 'RdYlGn'
2786	dlg.Destroy()
2787	PlotRama(G2frame,phaseName,Rama)
2788
2789	def OnPick(event):
2790	ind = event.ind[0]
2791	msg = 'atoms:'+names[ind]
2792	Page.canvas.SetToolTipString(msg)
2793	try:
2794	page = G2frame.dataDisplay.GetSelection()
2795	except:
2796	return
2797	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
2798	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
2799	ramaGrid.ClearSelection()
2800	for row in range(ramaGrid.GetNumberRows()):
2801	if names[ind] in ramaGrid.GetCellValue(row,0):
2802	ramaGrid.SelectRow(row)
2803	ramaGrid.ForceRefresh()
2804
2805	def OnMotion(event):
2806	if event.xdata and event.ydata: #avoid out of frame errors
2807	xpos = event.xdata
2808	ypos = event.ydata
2809	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
2810	Page.canvas.SetToolTipString(msg)
2811
2812	try:
2813	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
2814	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2815	Page.figure.clf()
2816	Plot = Page.figure.gca()
2817	if not Page.IsShown():
2818	Page.Show()
2819	except ValueError:
2820	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
2821	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
2822	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2823	Page.canvas.mpl_connect('pick_event', OnPick)
2824	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2825	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2826
2827	Page.Choice = ['s: to change colors']
2828	Page.keyPress = OnPlotKeyPress
2829	Page.SetFocus()
2830	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
2831	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
2832	if RamaName == 'All' or '-1' in RamaName:
2833	if len(Coeff):
2834	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
2835	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
2836	Plot.contour(X,Y,np.reshape(Z,(45,45)))
2837	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
2838	extent=[-180,180,-180,180],origin='lower')
2839	if len(PhiPsi):
2840	Phi,Psi = PhiPsi.T
2841	Phi = np.where(Phi>180.,Phi-360.,Phi)
2842	Psi = np.where(Psi>180.,Psi-360.,Psi)
2843	Plot.plot(Phi,Psi,'ro',picker=5)
2844	Plot.set_xlim((-180.,180.))
2845	Plot.set_ylim((-180.,180.))
2846	else:
2847	if len(Coeff):
2848	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
2849	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
2850	Plot.contour(X,Y,np.reshape(Z,(45,45)))
2851	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
2852	extent=[0,360,0,360],origin='lower')
2853	if len(PhiPsi):
2854	Phi,Psi = PhiPsi.T
2855	Plot.plot(Phi,Psi,'ro',picker=5)
2856	Plot.set_xlim((0.,360.))
2857	Plot.set_ylim((0.,360.))
2858	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
2859	Plot.set_xlabel(r'$\phi$',fontsize=16)
2860	Plot.set_ylabel(r'$\psi$',fontsize=16)
2861	colorBar = Page.figure.colorbar(Img)
2862	Page.canvas.draw()
2863
2864
2865	################################################################################
2866	##### PlotSeq
2867	################################################################################
2868	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
2869	'''Plot a result from a sequential refinement
2870
2871	:param wx.Frame G2frame: The main GSAS-II tree "window"
2872	:param list ColumnList: list of int values corresponding to columns
2873	selected as y values
2874	:param function TableGet: a function that takes a column number
2875	as argument and returns the column label, the values and there ESDs (or None)
2876	:param function SelectX: a function that returns a selected column
2877	number (or None) as the X-axis selection
2878	'''
2879	global Title,xLabel,yLabel
2880	xLabel = yLabel = Title = ''
2881	def OnMotion(event):
2882	if event.xdata and event.ydata: #avoid out of frame errors
2883	xpos = event.xdata
2884	ypos = event.ydata
2885	msg = '%5.3f %.6g'%(xpos,ypos)
2886	Page.canvas.SetToolTipString(msg)
2887
2888	def OnKeyPress(event):
2889	global Title,xLabel,yLabel
2890	if event.key == 's':
2891	G2frame.seqXaxis = G2frame.seqXselect()
2892	Draw()
2893	elif event.key == 't':
2894	dlg = G2gd.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
2895	[Title,xLabel,yLabel])
2896	if dlg.Show():
2897	Title,xLabel,yLabel = dlg.GetValues()
2898	dlg.Destroy()
2899	Draw()
2900
2901	def Draw():
2902	global Title,xLabel,yLabel
2903	Page.SetFocus()
2904	G2frame.G2plotNB.status.SetStatusText('press s to select X axis, t to change titles',1)
2905	Plot.clear()
2906	if G2frame.seqXaxis is not None:
2907	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
2908	else:
2909	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
2910	xName = 'Data sequence number'
2911	for col in Page.seqYaxisList:
2912	name,Y,sig = Page.seqTableGet(col)
2913	if sig:
2914	if G2frame.seqReverse and not G2frame.seqXaxis:
2915	Y = Y[::-1]
2916	sig = sig[::-1]
2917	Plot.errorbar(X,Y,yerr=sig,label=name)
2918	else:
2919	if G2frame.seqReverse and not G2frame.seqXaxis:
2920	Y = Y[::-1]
2921	Plot.plot(X,Y)
2922	Plot.plot(X,Y,'o',label=name)
2923	if Page.fitvals:
2924	if G2frame.seqReverse and not G2frame.seqXaxis:
2925	Page.fitvals = Page.fitvals[::-1]
2926	Plot.plot(X,Page.fitvals,label='Fit')
2927
2928	Plot.legend(loc='best')
2929	print Title,xLabel,yLabel
2930	if Title:
2931	Plot.set_title(Title)
2932	else:
2933	Plot.set_title('')
2934	if xLabel:
2935	Plot.set_xlabel(xLabel)
2936	else:
2937	Plot.set_xlabel(xName)
2938	if yLabel:
2939	Plot.set_ylabel(yLabel)
2940	else:
2941	Plot.set_ylabel('Parameter values')
2942	Page.canvas.draw()
2943
2944	G2frame.seqXselect = SelectX
2945	try:
2946	G2frame.seqXaxis
2947	except:
2948	G2frame.seqXaxis = None
2949
2950	if fitnum is None:
2951	label = 'Sequential refinement'
2952	else:
2953	label = 'Parametric fit #'+str(fitnum+1)
2954	try:
2955	plotNum = G2frame.G2plotNB.plotList.index(label)
2956	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2957	Page.figure.clf()
2958	Plot = Page.figure.gca()
2959	if not Page.IsShown():
2960	Page.Show()
2961	except ValueError:
2962	Plot = G2frame.G2plotNB.addMpl(label).gca()
2963	plotNum = G2frame.G2plotNB.plotList.index(label)
2964	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2965	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
2966	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2967	Page.Choice = ['s - select x-axis','t - change titles',]
2968	Page.keyPress = OnKeyPress
2969	Page.seqYaxisList = ColumnList
2970	Page.seqTableGet = TableGet
2971	Page.fitvals = fitvals
2972
2973	Draw()
2974	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
2975
2976	################################################################################
2977	##### PlotExposedImage & PlotImage
2978	################################################################################
2979
2980	def PlotExposedImage(G2frame,newPlot=False,event=None):
2981	'''General access module for 2D image plotting
2982	'''
2983	plotNo = G2frame.G2plotNB.nb.GetSelection()
2984	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
2985	PlotImage(G2frame,newPlot,event,newImage=True)
2986	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
2987	PlotIntegration(G2frame,newPlot,event)
2988
2989	def OnStartMask(G2frame):
2990	'''Initiate the start of a Frame or Polygon map
2991
2992	:param wx.Frame G2frame: The main GSAS-II tree "window"
2993	:param str eventkey: a single letter ('f' or 'p') that
2994	determines what type of mask is created.
2995	'''
2996	Masks = G2frame.PatternTree.GetItemPyData(
2997	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
2998	if G2frame.MaskKey == 'f':
2999	Masks['Frames'] = []
3000	elif G2frame.MaskKey == 'p':
3001	Masks['Polygons'].append([])
3002	elif G2frame.MaskKey == 's':
3003	Masks['Points'].append([])
3004	elif G2frame.MaskKey == 'a':
3005	Masks['Arcs'].append([])
3006	elif G2frame.MaskKey == 'r':
3007	Masks['Rings'].append([])
3008	G2imG.UpdateMasks(G2frame,Masks)
3009	PlotImage(G2frame,newImage=True)
3010
3011	def OnStartNewDzero(G2frame):
3012	'''Initiate the start of adding a new d-zero to a strain data set
3013
3014	:param wx.Frame G2frame: The main GSAS-II tree "window"
3015	:param str eventkey: a single letter ('a') that
3016	triggers the addition of a d-zero.
3017	'''
3018	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3019	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3020	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3021	return data
3022
3023	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3024	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3025	masks, etc.
3026	'''
3027	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3028	import numpy.ma as ma
3029	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3030	global Data,Masks,StrSta
3031	colors=['b','g','r','c','m','k']
3032	Data = G2frame.PatternTree.GetItemPyData(
3033	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3034	# patch
3035	if 'invert_x' not in Data:
3036	Data['invert_x'] = False
3037	Data['invert_y'] = True
3038	# end patch
3039	Masks = G2frame.PatternTree.GetItemPyData(
3040	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3041	try: #may be absent
3042	StrSta = G2frame.PatternTree.GetItemPyData(
3043	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3044	except TypeError: #is missing
3045	StrSta = {}
3046
3047	def OnImMotion(event):
3048	Page.canvas.SetToolTipString('')
3049	sizexy = Data['size']
3050	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3051	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3052	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3053	item = G2frame.itemPicked
3054	pixelSize = Data['pixelSize']
3055	scalex = 1000./pixelSize[0]
3056	scaley = 1000./pixelSize[1]
3057	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3058	if 'Text' in str(item):
3059	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3060	else:
3061	xcent,ycent = Data['center']
3062	xpos = event.xdata-xcent
3063	ypos = event.ydata-ycent
3064	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3065	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3066	Page.canvas.SetToolTipString('%6d deg'%(azm))
3067	elif 'line1' in str(item) or 'line2' in str(item):
3068	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3069	else:
3070	xpos = event.xdata
3071	ypos = event.ydata
3072	xpix = xpos*scalex
3073	ypix = ypos*scaley
3074	Int = 0
3075	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3076	Int = G2frame.ImageZ[ypix][xpix]
3077	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3078	Q = 2.*math.pi/dsp
3079	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3080	if G2frame.MaskKey in ['p','f']:
3081	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3082	elif G2frame.StrainKey:
3083	fields[0] = 'd-zero pick active'
3084	G2frame.G2plotNB.status.SetFields(fields)
3085
3086	def OnImPlotKeyPress(event):
3087	try:
3088	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3089	except TypeError:
3090	return
3091	if PickName == 'Masks':
3092	if event.key in ['l','p','f','s','a','r']:
3093	G2frame.MaskKey = event.key
3094	OnStartMask(G2frame)
3095	PlotImage(G2frame,newPlot=False)
3096
3097	elif PickName == 'Stress/Strain':
3098	if event.key in ['a',]:
3099	G2frame.StrainKey = event.key
3100	StrSta = OnStartNewDzero(G2frame)
3101	PlotImage(G2frame,newPlot=False)
3102
3103	elif PickName == 'Image Controls':
3104	if event.key in ['c',]:
3105	Xpos = event.xdata
3106	if not Xpos: #got point out of frame
3107	return
3108	Ypos = event.ydata
3109	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3110	'Center change',style=wx.OK\|wx.CANCEL)
3111	try:
3112	if dlg.ShowModal() == wx.ID_OK:
3113	print 'move center to: ',Xpos,Ypos
3114	Data['center'] = [Xpos,Ypos]
3115	G2imG.UpdateImageControls(G2frame,Data,Masks)
3116	PlotImage(G2frame,newPlot=False)
3117	finally:
3118	dlg.Destroy()
3119	return
3120	elif event.key == 'l':
3121	G2frame.logPlot = not G2frame.logPlot
3122	elif event.key in ['x',]:
3123	Data['invert_x'] = not Data['invert_x']
3124	elif event.key in ['y',]:
3125	Data['invert_y'] = not Data['invert_y']
3126	PlotImage(G2frame,newPlot=True)
3127
3128	def OnKeyBox(event):
3129	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3130	event.key = cb.GetValue()[0]
3131	cb.SetValue(' key press')
3132	if event.key in ['l','s','a','r','p','x','y']:
3133	wx.CallAfter(OnImPlotKeyPress,event)
3134	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3135
3136	def OnImPick(event):
3137	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3138	return
3139	if G2frame.itemPicked is not None: return
3140	G2frame.itemPicked = event.artist
3141	G2frame.mousePicked = event.mouseevent
3142
3143	def OnImRelease(event):
3144	try:
3145	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3146	except TypeError:
3147	return
3148	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3149	return
3150	pixelSize = Data['pixelSize']
3151	scalex = 1000./pixelSize[0]
3152	scaley = 1000./pixelSize[1]
3153	# pixLimit = Data['pixLimit'] #can be too tight
3154	pixLimit = 20 #this makes the search box 40x40 pixels
3155	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3156	Xpos = event.xdata
3157	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3158	return
3159	Ypos = event.ydata
3160	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3161	if event.button == 1:
3162	Xpix = Xpos*scalex
3163	Ypix = Ypos*scaley
3164	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ,pixLimit,Xpix,Ypix)
3165	if I and J:
3166	xpos += .5 #shift to pixel center
3167	ypos += .5
3168	xpos /= scalex #convert to mm
3169	ypos /= scaley
3170	Data['ring'].append([xpos,ypos])
3171	elif event.button == 3:
3172	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3173	if G2img.ImageCalibrate(G2frame,Data):
3174	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3175	print 'Calibration successful'
3176	else:
3177	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3178	print 'Calibration failed'
3179	G2frame.ifGetRing = False
3180	G2imG.UpdateImageControls(G2frame,Data,Masks)
3181	return
3182	PlotImage(G2frame,newImage=False)
3183	return
3184	elif G2frame.MaskKey and PickName == 'Masks':
3185	Xpos,Ypos = [event.xdata,event.ydata]
3186	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3187	return
3188	if G2frame.MaskKey == 's' and event.button == 1:
3189	Masks['Points'][-1] = [Xpos,Ypos,1.]
3190	G2frame.MaskKey = ''
3191	elif G2frame.MaskKey == 'r' and event.button == 1:
3192	tth = G2img.GetTth(Xpos,Ypos,Data)
3193	Masks['Rings'][-1] = [tth,0.1]
3194	G2frame.MaskKey = ''
3195	elif G2frame.MaskKey == 'a' and event.button == 1:
3196	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3197	azm = int(azm)
3198	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3199	G2frame.MaskKey = ''
3200	elif G2frame.MaskKey =='p':
3201	polygon = Masks['Polygons'][-1]
3202	if len(polygon) > 2 and event.button == 3:
3203	x0,y0 = polygon[0]
3204	polygon.append([x0,y0])
3205	G2frame.MaskKey = ''
3206	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3207	else:
3208	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3209	polygon.append([Xpos,Ypos])
3210	elif G2frame.MaskKey =='f':
3211	frame = Masks['Frames']
3212	if len(frame) > 2 and event.button == 3:
3213	x0,y0 = frame[0]
3214	frame.append([x0,y0])
3215	G2frame.MaskKey = ''
3216	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3217	else:
3218	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3219	frame.append([Xpos,Ypos])
3220	G2imG.UpdateMasks(G2frame,Masks)
3221	PlotImage(G2frame,newImage=False)
3222	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3223	Xpos,Ypos = [event.xdata,event.ydata]
3224	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3225	return
3226	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3227	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':1.0,
3228	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3229	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ,Data)
3230	if not len(R):
3231	del StrSta['d-zero'][-1]
3232	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3233	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3234	G2frame.StrainKey = ''
3235	G2imG.UpdateStressStrain(G2frame,StrSta)
3236	PlotStrain(G2frame,StrSta)
3237	PlotImage(G2frame,newPlot=False)
3238	else:
3239	Xpos,Ypos = [event.xdata,event.ydata]
3240	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3241	return
3242	if G2frame.ifGetRing: #delete a calibration ring pick
3243	xypos = [Xpos,Ypos]
3244	rings = Data['ring']
3245	for ring in rings:
3246	if np.allclose(ring,xypos,.01,0):
3247	rings.remove(ring)
3248	else:
3249	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3250	itemPicked = str(G2frame.itemPicked)
3251	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3252	if 'line1' in itemPicked:
3253	Data['IOtth'][0] = max(tth,0.001)
3254	elif 'line2' in itemPicked:
3255	Data['IOtth'][1] = tth
3256	elif 'line3' in itemPicked:
3257	Data['LRazimuth'][0] = int(azm)
3258	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3259	Data['LRazimuth'][1] = int(azm)
3260
3261	Data['LRazimuth'][0] %= 360
3262	Data['LRazimuth'][1] %= 360
3263	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3264	Data['LRazimuth'][1] += 360
3265	if Data['fullIntegrate']:
3266	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3267
3268	if Data['IOtth'][0] > Data['IOtth'][1]:
3269	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3270
3271	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3272	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3273	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3274	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3275	elif 'Circle' in itemPicked and PickName == 'Masks':
3276	spots = Masks['Points']
3277	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3278	newPos = np.array([float(newPos[0]),float(newPos[1])])
3279	for spot in spots:
3280	if np.allclose(np.array([spot[:2]]),newPos):
3281	spot[:2] = Xpos,Ypos
3282	G2imG.UpdateMasks(G2frame,Masks)
3283	elif 'Line2D' in itemPicked and PickName == 'Masks':
3284	Obj = G2frame.itemPicked.findobj()
3285	rings = Masks['Rings']
3286	arcs = Masks['Arcs']
3287	polygons = Masks['Polygons']
3288	frame = Masks['Frames']
3289	for ring in G2frame.ringList:
3290	if Obj == ring[0]:
3291	rN = ring[1]
3292	if ring[2] == 'o':
3293	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3294	else:
3295	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3296	for arc in G2frame.arcList:
3297	if Obj == arc[0]:
3298	aN = arc[1]
3299	if arc[2] == 'o':
3300	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3301	elif arc[2] == 'i':
3302	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3303	elif arc[2] == 'l':
3304	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3305	else:
3306	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3307	for poly in G2frame.polyList: #merging points problem here?
3308	if Obj == poly[0]:
3309	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3310	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3311	pN = poly[1]
3312	for i,xy in enumerate(polygons[pN]):
3313	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3314	if event.button == 1:
3315	polygons[pN][i] = Xpos,Ypos
3316	elif event.button == 3:
3317	polygons[pN].insert(i,[Xpos,Ypos])
3318	break
3319	if frame:
3320	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3321	for i,xy in enumerate(frame):
3322	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3323	if event.button == 1:
3324	frame[i] = Xpos,Ypos
3325	elif event.button == 3:
3326	frame.insert(i,[Xpos,Ypos])
3327	break
3328	G2imG.UpdateMasks(G2frame,Masks)
3329	# else: #keep for future debugging
3330	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3331	PlotImage(G2frame,newImage=True)
3332	G2frame.itemPicked = None
3333
3334	try:
3335	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3336	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3337	if not newPlot:
3338	Plot = Page.figure.gca() #get previous powder plot & get limits
3339	xylim = Plot.get_xlim(),Plot.get_ylim()
3340	if newImage:
3341	Page.figure.clf()
3342	Plot = Page.figure.gca() #get a fresh plot after clf()
3343	except ValueError:
3344	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3345	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3346	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3347	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3348	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3349	Page.canvas.mpl_connect('pick_event', OnImPick)
3350	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3351	xylim = []
3352	Page.Choice = None
3353	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3354	Page.SetFocus()
3355	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3356	G2frame.G2plotNB.status.DestroyChildren()
3357	if G2frame.logPlot:
3358	Title = 'log('+Title+')'
3359	Plot.set_title(Title)
3360	try:
3361	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3362	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3363	if G2frame.logPlot:
3364	Page.Choice[1] = 'l: log(I) off'
3365	Page.keyPress = OnImPlotKeyPress
3366	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3367	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3368	'p: polygon mask','f: frame mask',)
3369	if G2frame.logPlot:
3370	Page.Choice[1] = 'l: log(I) off'
3371	Page.keyPress = OnImPlotKeyPress
3372	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3373	Page.Choice = (' key press','a: add new ring',)
3374	Page.keyPress = OnImPlotKeyPress
3375	except TypeError:
3376	pass
3377	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
3378	dark = Data.get('dark image',[0,''])
3379	if dark[0]:
3380	darkfile = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
3381	G2frame.root,dark[0]))[1]
3382	if imagefile != G2frame.oldImagefile:
3383	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3384	if not imagefile:
3385	G2frame.G2plotNB.Delete('2D Powder Image')
3386	return
3387	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3388	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
3389	if dark[0]:
3390	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True)
3391	G2frame.ImageZ += dark[1]*darkImg
3392	G2frame.oldImagefile = imagefile
3393
3394	imScale = 1
3395	if len(G2frame.ImageZ) > 1024:
3396	imScale = len(G2frame.ImageZ)/1024
3397	sizexy = Data['size']
3398	pixelSize = Data['pixelSize']
3399	scalex = 1000./pixelSize[0]
3400	scaley = 1000./pixelSize[1]
3401	Xmax = sizexy[0]*pixelSize[0]/1000.
3402	Ymax = sizexy[1]*pixelSize[1]/1000.
3403	xlim = (0,Xmax)
3404	ylim = (Ymax,0)
3405	Imin,Imax = Data['range'][1]
3406	acolor = mpl.cm.get_cmap(Data['color'])
3407	xcent,ycent = Data['center']
3408	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3409	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3410	#do threshold mask - "real" mask - others are just bondaries
3411	Zlim = Masks['Thresholds'][1]
3412	wx.BeginBusyCursor()
3413	try:
3414
3415	if newImage:
3416	Imin,Imax = Data['range'][1]
3417	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]),Zlim[1])
3418	MaskA = ma.getmaskarray(MA)
3419	A = G2img.ImageCompress(MA,imScale)
3420	AM = G2img.ImageCompress(MaskA,imScale)
3421	if G2frame.logPlot:
3422	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
3423	A = np.where(A>0,np.log(A),0)
3424	AM = np.where(AM>0,np.log(AM),0)
3425	Imin,Imax = [np.amin(A),np.amax(A)]
3426	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
3427	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
3428	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
3429	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
3430
3431	Plot.plot(xcent,ycent,'x')
3432	#G2frame.PatternTree.GetItemText(item)
3433	if Data['showLines']:
3434	LRAzim = Data['LRazimuth'] #NB: integers
3435	Nazm = Data['outAzimuths']
3436	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
3437	AzmthOff = Data['azmthOff']
3438	IOtth = Data['IOtth']
3439	wave = Data['wavelength']
3440	dspI = wave/(2.0*sind(IOtth[0]/2.0))
3441	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
3442	dspO = wave/(2.0*sind(IOtth[1]/2.0))
3443	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
3444	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
3445	if ellI:
3446	xyI = []
3447	for azm in Azm:
3448	xy = G2img.GetDetectorXY(dspI,azm,Data)
3449	if np.any(xy):
3450	xyI.append(xy)
3451	if len(xyI):
3452	xyI = np.array(xyI)
3453	arcxI,arcyI = xyI.T
3454	Plot.plot(arcxI,arcyI,picker=3)
3455	if ellO:
3456	xyO = []
3457	for azm in Azm:
3458	xy = G2img.GetDetectorXY(dspO,azm,Data)
3459	if np.any(xy):
3460	xyO.append(xy)
3461	if len(xyO):
3462	xyO = np.array(xyO)
3463	arcxO,arcyO = xyO.T
3464	Plot.plot(arcxO,arcyO,picker=3)
3465	if ellO and ellI:
3466	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
3467	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
3468	for i in range(Nazm):
3469	cake = LRAzim[0]+i*delAzm-AzmthOff
3470	if Data['centerAzm']:
3471	cake += delAzm/2.
3472	ind = np.searchsorted(Azm,cake)
3473	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
3474
3475	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
3476	for xring,yring in Data['ring']:
3477	Plot.plot(xring,yring,'r+',picker=3)
3478	if Data['setRings']:
3479	N = 0
3480	for ring in Data['rings']:
3481	xring,yring = np.array(ring).T[:2]
3482	Plot.plot(xring,yring,'.',color=colors[N%6])
3483	N += 1
3484	for ellipse in Data['ellipses']: #what about hyperbola?
3485	cent,phi,[width,height],col = ellipse
3486	if width > 0: #ellipses
3487	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
3488	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
3489	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
3490	for N,ring in enumerate(StrSta['d-zero']):
3491	xring,yring = ring['ImxyObs']
3492	Plot.plot(xring,yring,colors[N%6]+'.')
3493	#masks - mask lines numbered after integration limit lines
3494	spots = Masks['Points']
3495	rings = Masks['Rings']
3496	arcs = Masks['Arcs']
3497	polygons = Masks['Polygons']
3498	if 'Frames' not in Masks:
3499	Masks['Frames'] = []
3500	frame = Masks['Frames']
3501	for spot in spots:
3502	if spot:
3503	x,y,d = spot
3504	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
3505	G2frame.ringList = []
3506	for iring,ring in enumerate(rings):
3507	if ring:
3508	tth,thick = ring
3509	wave = Data['wavelength']
3510	xy1 = []
3511	xy2 = []
3512	Azm = np.linspace(0,362,181)
3513	for azm in Azm:
3514	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
3515	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
3516	x1,y1 = np.array(xy1).T
3517	x2,y2 = np.array(xy2).T
3518	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
3519	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
3520	G2frame.arcList = []
3521	for iarc,arc in enumerate(arcs):
3522	if arc:
3523	tth,azm,thick = arc
3524	wave = Data['wavelength']
3525	xy1 = []
3526	xy2 = []
3527	aR = azm[0],azm[1],azm[1]-azm[0]
3528	if azm[1]-azm[0] > 180:
3529	aR[2] /= 2
3530	Azm = np.linspace(aR[0],aR[1],aR[2])
3531	for azm in Azm:
3532	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
3533	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
3534	x1,y1 = np.array(xy1).T
3535	x2,y2 = np.array(xy2).T
3536	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
3537	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
3538	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
3539	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
3540	G2frame.polyList = []
3541	for ipoly,polygon in enumerate(polygons):
3542	if polygon:
3543	x,y = np.hsplit(np.array(polygon),2)
3544	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
3545	Plot.plot(x,y,'r')
3546	G2frame.frameList = []
3547	if frame:
3548	x,y = np.hsplit(np.array(frame),2)
3549	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
3550	Plot.plot(x,y,'g')
3551	if newImage:
3552	colorBar = Page.figure.colorbar(Img)
3553	Plot.set_xlim(xlim)
3554	Plot.set_ylim(ylim)
3555	if Data['invert_x']:
3556	Plot.invert_xaxis()
3557	if Data['invert_y']:
3558	Plot.invert_yaxis()
3559	if not newPlot and xylim:
3560	Page.toolbar.push_current()
3561	Plot.set_xlim(xylim[0])
3562	Plot.set_ylim(xylim[1])
3563	xylim = []
3564	Page.toolbar.push_current()
3565	Page.toolbar.draw()
3566	else:
3567	Page.canvas.draw()
3568	finally:
3569	wx.EndBusyCursor()
3570
3571	################################################################################
3572	##### PlotIntegration
3573	################################################################################
3574
3575	def PlotIntegration(G2frame,newPlot=False,event=None):
3576	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
3577	'''
3578
3579	def OnMotion(event):
3580	Page.canvas.SetToolTipString('')
3581	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3582	azm = event.ydata
3583	tth = event.xdata
3584	if azm and tth:
3585	G2frame.G2plotNB.status.SetFields(\
3586	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
3587
3588	try:
3589	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
3590	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3591	if not newPlot:
3592	Plot = Page.figure.gca() #get previous plot & get limits
3593	xylim = Plot.get_xlim(),Plot.get_ylim()
3594	Page.figure.clf()
3595	Plot = Page.figure.gca() #get a fresh plot after clf()
3596
3597	except ValueError:
3598	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
3599	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
3600	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3601	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3602	Page.views = False
3603	view = False
3604	Page.Choice = None
3605	if not event:
3606	Page.SetFocus()
3607
3608	Data = G2frame.PatternTree.GetItemPyData(
3609	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3610	image = G2frame.Integrate[0]
3611	xsc = G2frame.Integrate[1]
3612	ysc = G2frame.Integrate[2]
3613	Imin,Imax = Data['range'][1]
3614	acolor = mpl.cm.get_cmap(Data['color'])
3615	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
3616	Plot.set_ylabel('azimuth',fontsize=12)
3617	Plot.set_xlabel('2-theta',fontsize=12)
3618	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
3619	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
3620	colorBar = Page.figure.colorbar(Img)
3621	# if Data['ellipses']:
3622	# for ellipse in Data['ellipses']:
3623	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
3624	# tth,azm = G2img.GetTthAzm(x,y,Data)
3625	## azm = np.where(azm < 0.,azm+360,azm)
3626	# Plot.plot(tth,azm,'b,')
3627	if not newPlot:
3628	Page.toolbar.push_current()
3629	Plot.set_xlim(xylim[0])
3630	Plot.set_ylim(xylim[1])
3631	xylim = []
3632	Page.toolbar.push_current()
3633	Page.toolbar.draw()
3634	else:
3635	Page.canvas.draw()
3636
3637	################################################################################
3638	##### PlotTRImage
3639	################################################################################
3640
3641	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
3642	'''a test plot routine - not normally used
3643	'''
3644
3645	def OnMotion(event):
3646	Page.canvas.SetToolTipString('')
3647	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3648	azm = event.xdata
3649	tth = event.ydata
3650	if azm and tth:
3651	G2frame.G2plotNB.status.SetFields(\
3652	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
3653
3654	try:
3655	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
3656	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3657	if not newPlot:
3658	Plot = Page.figure.gca() #get previous plot & get limits
3659	xylim = Plot.get_xlim(),Plot.get_ylim()
3660	Page.figure.clf()
3661	Plot = Page.figure.gca() #get a fresh plot after clf()
3662
3663	except ValueError:
3664	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
3665	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
3666	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3667	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3668	Page.views = False
3669	view = False
3670	Page.Choice = None
3671	Page.SetFocus()
3672
3673	Data = G2frame.PatternTree.GetItemPyData(
3674	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3675	Imin,Imax = Data['range'][1]
3676	step = (Imax-Imin)/5.
3677	V = np.arange(Imin,Imax,step)
3678	acolor = mpl.cm.get_cmap(Data['color'])
3679	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
3680	Plot.set_xlabel('azimuth',fontsize=12)
3681	Plot.set_ylabel('2-theta',fontsize=12)
3682	Plot.contour(tax,tay,taz,V,cmap=acolor)
3683	if Data['showLines']:
3684	IOtth = Data['IOtth']
3685	if Data['fullIntegrate']:
3686	LRAzim = [-180,180]
3687	else:
3688	LRAzim = Data['LRazimuth'] #NB: integers
3689	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
3690	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
3691	if not Data['fullIntegrate']:
3692	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
3693	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
3694	if Data['setRings']:
3695	rings = np.concatenate((Data['rings']),axis=0)
3696	for xring,yring,dsp in rings:
3697	x,y = G2img.GetTthAzm(xring,yring,Data)
3698	Plot.plot(y,x,'r+')
3699	if Data['ellipses']:
3700	for ellipse in Data['ellipses']:
3701	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
3702	x,y = np.hsplit(ring,2)
3703	tth,azm = G2img.GetTthAzm(x,y,Data)
3704	Plot.plot(azm,tth,'b,')
3705	if not newPlot:
3706	Page.toolbar.push_current()
3707	Plot.set_xlim(xylim[0])
3708	Plot.set_ylim(xylim[1])
3709	xylim = []
3710	Page.toolbar.push_current()
3711	Page.toolbar.draw()
3712	else:
3713	Page.canvas.draw()
3714
3715	################################################################################
3716	##### PlotStructure
3717	################################################################################
3718
3719	def PlotStructure(G2frame,data,firstCall=False):
3720	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
3721	thermal motion ellipsoids and polyhedra
3722	'''
3723
3724	def FindPeaksBonds(XYZ):
3725	rFact = data['Drawing']['radiusFactor']
3726	Bonds = [[] for x in XYZ]
3727	for i,xyz in enumerate(XYZ):
3728	Dx = XYZ-xyz
3729	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
3730	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
3731	for j in IndB[0]:
3732	Bonds[i].append(Dx[j]/2.)
3733	Bonds[j].append(-Dx[j]/2.)
3734	return Bonds
3735
3736	# PlotStructure initialization here
3737	ForthirdPI = 4.0*math.pi/3.0
3738	generalData = data['General']
3739	cell = generalData['Cell'][1:7]
3740	Vol = generalData['Cell'][7:8][0]
3741	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
3742	Gmat,gmat = G2lat.cell2Gmat(cell)
3743	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3744	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3745	SGData = generalData['SGData']
3746	Mydir = generalData['Mydir']
3747	atomData = data['Atoms']
3748	mapPeaks = []
3749	drawingData = data['Drawing']
3750	if 'Map Peaks' in data:
3751	mapPeaks = np.array(data['Map Peaks'])
3752	peakMax = 100.
3753	if len(mapPeaks):
3754	peakMax = np.max(mapPeaks.T[0])
3755	resRBData = data['RBModels'].get('Residue',[])
3756	vecRBData = data['RBModels'].get('Vector',[])
3757	rbAtmDict = {}
3758	for rbObj in resRBData+vecRBData:
3759	exclList = ['X' for i in range(len(rbObj['Ids']))]
3760	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
3761	testRBObj = data.get('testRBObj',{})
3762	rbObj = testRBObj.get('rbObj',{})
3763	MCSA = data.get('MCSA',{})
3764	mcsaModels = MCSA.get('Models',[])
3765	if mcsaModels:
3766	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
3767	mcsaXYZ = []
3768	mcsaTypes = []
3769	for xyz,atyp in zip(XYZs,Types):
3770	for item in G2spc.GenAtom(xyz,SGData):
3771	mcsaXYZ.append(item[0])
3772	mcsaTypes.append(atyp)
3773	mcsaBonds = FindPeaksBonds(mcsaXYZ)
3774	drawAtoms = drawingData.get('Atoms',[])
3775	mapData = {}
3776	flipData = {}
3777	rhoXYZ = []
3778	showBonds = False
3779	if 'Map' in generalData:
3780	mapData = generalData['Map']
3781	showBonds = mapData.get('Show bonds',False)
3782	if 'Flip' in generalData:
3783	flipData = generalData['Flip']
3784	flipData['mapRoll'] = [0,0,0]
3785	Wt = np.array([255,255,255])
3786	Rd = np.array([255,0,0])
3787	Gr = np.array([0,255,0])
3788	wxGreen = wx.Colour(0,255,0)
3789	Bl = np.array([0,0,255])
3790	Or = np.array([255,128,0])
3791	wxOrange = wx.Colour(255,128,0)
3792	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]])
3793	uEdges = np.array([
3794	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
3795	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
3796	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
3797	mD = 0.1
3798	mV = np.array([[[-mD,0,0],[mD,0,0]],[[0,-mD,0],[0,mD,0]],[[0,0,-mD],[0,0,mD]]])
3799	mapPeakVecs = np.inner(mV,Bmat)
3800
3801	uColors = [Rd,Gr,Bl,Wt, Wt,Wt,Wt,Wt, Wt,Wt,Wt,Wt]
3802	altDown = False
3803	shiftDown = False
3804	ctrlDown = False
3805
3806	def OnKeyBox(event):
3807	# Draw() #make sure plot is fresh!!
3808	mode = cb.GetValue()
3809	if mode in ['jpeg','bmp','tiff',]:
3810	try:
3811	import Image as Im
3812	except ImportError:
3813	try:
3814	from PIL import Image as Im
3815	except ImportError:
3816	print "PIL/pillow Image module not present. Cannot save images without this"
3817	raise Exception("PIL/pillow Image module not found")
3818	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
3819	size = Page.canvas.GetSize()
3820	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
3821	if mode in ['jpeg',]:
3822	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
3823	im = Image.new("RGBA", (size[0],size[1]))
3824	else:
3825	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
3826	im = Image.new("RGB", (size[0],size[1]))
3827	im.fromstring(Pix)
3828	im.save(Fname,mode)
3829	cb.SetValue(' save as/key:')
3830	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
3831	else:
3832	event.key = cb.GetValue()[0]
3833	cb.SetValue(' save as/key:')
3834	wx.CallAfter(OnKey,event)
3835	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3836
3837	def OnKey(event): #on key UP!!
3838	# Draw() #make sure plot is fresh!!
3839	try:
3840	keyCode = event.GetKeyCode()
3841	if keyCode > 255:
3842	keyCode = 0
3843	key = chr(keyCode)
3844	except AttributeError: #if from OnKeyBox above
3845	key = str(event.key).upper()
3846	indx = drawingData['selectedAtoms']
3847	cx,ct = drawingData['atomPtrs'][:2]
3848	if key in ['C']:
3849	drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
3850	drawingData['viewDir'] = [0,0,1]
3851	drawingData['oldxy'] = []
3852	V0 = np.array([0,0,1])
3853	V = np.inner(Amat,V0)
3854	V /= np.sqrt(np.sum(V**2))
3855	A = np.arccos(np.sum(V*V0))
3856	Q = G2mth.AV2Q(A,[0,1,0])
3857	drawingData['Quaternion'] = Q
3858	SetViewPointText(drawingData['viewPoint'][0])
3859	SetViewDirText(drawingData['viewDir'])
3860	Q = drawingData['Quaternion']
3861	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3862	elif key in ['N']:
3863	drawAtoms = drawingData['Atoms']
3864	if not len(drawAtoms): #no atoms
3865	return
3866	pI = drawingData['viewPoint'][1]
3867	if not len(pI):
3868	pI = [0,0]
3869	if indx:
3870	pI[0] = indx[pI[1]]
3871	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3872	pI[1] += 1
3873	if pI[1] >= len(indx):
3874	pI[1] = 0
3875	else:
3876	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3877	pI[0] += 1
3878	if pI[0] >= len(drawAtoms):
3879	pI[0] = 0
3880	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
3881	SetViewPointText(drawingData['viewPoint'][0])
3882	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
3883
3884	elif key in ['P']:
3885	drawAtoms = drawingData['Atoms']
3886	if not len(drawAtoms): #no atoms
3887	return
3888	pI = drawingData['viewPoint'][1]
3889	if not len(pI):
3890	pI = [0,0]
3891	if indx:
3892	pI[0] = indx[pI[1]]
3893	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3894	pI[1] -= 1
3895	if pI[1] < 0:
3896	pI[1] = len(indx)-1
3897	else:
3898	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3899	pI[0] -= 1
3900	if pI[0] < 0:
3901	pI[0] = len(drawAtoms)-1
3902	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
3903	SetViewPointText(drawingData['viewPoint'][0])
3904	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
3905	elif key in ['U','D','L','R'] and mapData['Flip'] == True:
3906	dirDict = {'U':[0,1],'D':[0,-1],'L':[-1,0],'R':[1,0]}
3907	SetMapRoll(dirDict[key])
3908	SetPeakRoll(dirDict[key])
3909	SetMapPeaksText(mapPeaks)
3910	Draw('key')
3911
3912	def GetTruePosition(xy,Add=False):
3913	View = glGetIntegerv(GL_VIEWPORT)
3914	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
3915	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
3916	Zmax = 1.
3917	if Add:
3918	Indx = GetSelectedAtoms()
3919	if G2frame.dataDisplay.GetPageText(getSelection()) == 'Map peaks':
3920	for i,peak in enumerate(mapPeaks):
3921	x,y,z = peak[1:4]
3922	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
3923	XY = [int(X),int(View[3]-Y)]
3924	if np.allclose(xy,XY,atol=10) and Z < Zmax:
3925	Zmax = Z
3926	try:
3927	Indx.remove(i)
3928	ClearSelectedAtoms()
3929	for id in Indx:
3930	SetSelectedAtoms(id,Add)
3931	except:
3932	SetSelectedAtoms(i,Add)
3933	else:
3934	cx = drawingData['atomPtrs'][0]
3935	for i,atom in enumerate(drawAtoms):
3936	x,y,z = atom[cx:cx+3]
3937	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
3938	XY = [int(X),int(View[3]-Y)]
3939	if np.allclose(xy,XY,atol=10) and Z < Zmax:
3940	Zmax = Z
3941	try:
3942	Indx.remove(i)
3943	ClearSelectedAtoms()
3944	for id in Indx:
3945	SetSelectedAtoms(id,Add)
3946	except:
3947	SetSelectedAtoms(i,Add)
3948
3949	def OnMouseDown(event):
3950	xy = event.GetPosition()
3951	if event.ShiftDown():
3952	if event.LeftIsDown():
3953	GetTruePosition(xy)
3954	elif event.RightIsDown():
3955	GetTruePosition(xy,True)
3956	else:
3957	drawingData['oldxy'] = list(xy)
3958
3959	def OnMouseMove(event):
3960	if event.ShiftDown(): #don't want any inadvertant moves when picking
3961	return
3962	newxy = event.GetPosition()
3963
3964	if event.Dragging():
3965	if event.AltDown() and rbObj:
3966	if event.LeftIsDown():
3967	SetRBRotation(newxy)
3968	Q = rbObj['Orient'][0]
3969	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3970	elif event.RightIsDown():
3971	SetRBTranslation(newxy)
3972	Tx,Ty,Tz = rbObj['Orig'][0]
3973	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
3974	elif event.MiddleIsDown():
3975	SetRBRotationZ(newxy)
3976	Q = rbObj['Orient'][0]
3977	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3978	Draw('move')
3979	elif not event.ControlDown():
3980	if event.LeftIsDown():
3981	SetRotation(newxy)
3982	Q = drawingData['Quaternion']
3983	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3984	elif event.RightIsDown():
3985	SetTranslation(newxy)
3986	Tx,Ty,Tz = drawingData['viewPoint'][0]
3987	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
3988	elif event.MiddleIsDown():
3989	SetRotationZ(newxy)
3990	Q = drawingData['Quaternion']
3991	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3992	Draw('move')
3993
3994
3995	def OnMouseWheel(event):
3996	if event.ShiftDown():
3997	return
3998	drawingData['cameraPos'] += event.GetWheelRotation()/24.
3999	drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos']))
4000	G2frame.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(drawingData['cameraPos']),1)
4001	page = getSelection()
4002	if page:
4003	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4004	G2frame.dataDisplay.cameraPosTxt.SetLabel('Camera Position: '+'%.2f'%(drawingData['cameraPos']))
4005	G2frame.dataDisplay.cameraSlider.SetValue(drawingData['cameraPos'])
4006	Draw('wheel')
4007
4008	def getSelection():
4009	try:
4010	return G2frame.dataDisplay.GetSelection()
4011	except AttributeError:
4012	G2frame.G2plotNB.status.SetStatusText('Select this from Phase data window!',1)
4013	return 0
4014
4015	def SetViewPointText(VP):
4016	page = getSelection()
4017	if page:
4018	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4019	G2frame.dataDisplay.viewPoint.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
4020
4021	def SetRBOrigText():
4022	page = getSelection()
4023	if page:
4024	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
4025	for i,sizer in enumerate(testRBObj['Sizers']['Xsizers']):
4026	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orig'][0][i]))
4027
4028	def SetRBOrienText():
4029	page = getSelection()
4030	if page:
4031	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
4032	for i,sizer in enumerate(testRBObj['Sizers']['Osizers']):
4033	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orient'][0][i]))
4034
4035	def SetViewDirText(VD):
4036	page = getSelection()
4037	if page:
4038	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4039	G2frame.dataDisplay.viewDir.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
4040
4041	def SetMapPeaksText(mapPeaks):
4042	page = getSelection()
4043	if page:
4044	if G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4045	G2frame.MapPeaksTable.SetData(mapPeaks)
4046	panel = G2frame.dataDisplay.GetPage(page).GetChildren()
4047	names = [child.GetName() for child in panel]
4048	panel[names.index('grid window')].Refresh()
4049
4050	def ClearSelectedAtoms():
4051	page = getSelection()
4052	if page:
4053	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4054	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Draw Atoms
4055	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4056	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
4057	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4058	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
4059
4060
4061	def SetSelectedAtoms(ind,Add=False):
4062	page = getSelection()
4063	if page:
4064	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4065	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add) #this is the Atoms grid in Draw Atoms
4066	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4067	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add)
4068	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4069	Id = drawAtoms[ind][-3]
4070	for i,atom in enumerate(atomData):
4071	if atom[-1] == Id:
4072	G2frame.dataDisplay.GetPage(page).SelectRow(i) #this is the Atoms grid in Atoms
4073
4074	def GetSelectedAtoms():
4075	page = getSelection()
4076	Ind = []
4077	if page:
4078	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4079	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Draw Atoms
4080	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4081	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows()
4082	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4083	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Atoms
4084	return Ind
4085
4086	def SetBackground():
4087	R,G,B,A = Page.camera['backColor']
4088	glClearColor(R,G,B,A)
4089	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
4090
4091	def SetLights():
4092	glEnable(GL_DEPTH_TEST)
4093	glShadeModel(GL_SMOOTH)
4094	glEnable(GL_LIGHTING)
4095	glEnable(GL_LIGHT0)
4096	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
4097	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
4098	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
4099
4100	def GetRoll(newxy,rho):
4101	Q = drawingData['Quaternion']
4102	dxy = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,newxy+[0,]))
4103	dxy = np.array(dxy*rho.shape)
4104	roll = np.where(dxy>0.5,1,np.where(dxy<-.5,-1,0))
4105	return roll
4106
4107	def SetMapRoll(newxy):
4108	rho = mapData['rho']
4109	roll = GetRoll(newxy,rho)
4110	mapData['rho'] = np.roll(np.roll(np.roll(rho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2)
4111	drawingData['oldxy'] = list(newxy)
4112
4113	def SetPeakRoll(newxy):
4114	rho = mapData['rho']
4115	roll = GetRoll(newxy,rho)
4116	steps = 1./np.array(rho.shape)
4117	dxy = roll*steps
4118	for peak in mapPeaks:
4119	peak[1:4] += dxy
4120	peak[1:4] %= 1.
4121	peak[4] = np.sqrt(np.sum(np.inner(Amat,peak[1:4])**2))
4122
4123	def SetTranslation(newxy):
4124	#first get translation vector in screen coords.
4125	oldxy = drawingData['oldxy']
4126	if not len(oldxy): oldxy = list(newxy)
4127	dxy = newxy-oldxy
4128	drawingData['oldxy'] = list(newxy)
4129	V = np.array([-dxy[0],dxy[1],0.])
4130	#then transform to rotated crystal coordinates & apply to view point
4131	Q = drawingData['Quaternion']
4132	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
4133	Tx,Ty,Tz = drawingData['viewPoint'][0]
4134	Tx += V[0]*0.01
4135	Ty += V[1]*0.01
4136	Tz += V[2]*0.01
4137	drawingData['viewPoint'][0] = Tx,Ty,Tz
4138	SetViewPointText([Tx,Ty,Tz])
4139
4140	def SetRBTranslation(newxy):
4141	#first get translation vector in screen coords.
4142	oldxy = drawingData['oldxy']
4143	if not len(oldxy): oldxy = list(newxy)
4144	dxy = newxy-oldxy
4145	drawingData['oldxy'] = list(newxy)
4146	V = np.array([-dxy[0],dxy[1],0.])
4147	#then transform to rotated crystal coordinates & apply to RB origin
4148	Q = drawingData['Quaternion']
4149	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
4150	Tx,Ty,Tz = rbObj['Orig'][0]
4151	Tx -= V[0]*0.01
4152	Ty -= V[1]*0.01
4153	Tz -= V[2]*0.01
4154	rbObj['Orig'][0] = Tx,Ty,Tz
4155	SetRBOrigText()
4156
4157	def SetRotation(newxy):
4158	'Perform a rotation in x-y space due to a left-mouse drag'
4159	#first get rotation vector in screen coords. & angle increment
4160	oldxy = drawingData['oldxy']
4161	if not len(oldxy): oldxy = list(newxy)
4162	dxy = newxy-oldxy
4163	drawingData['oldxy'] = list(newxy)
4164	V = np.array([dxy[1],dxy[0],0.])
4165	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
4166	if not A: return # nothing changed, nothing to do
4167	# next transform vector back to xtal coordinates via inverse quaternion
4168	# & make new quaternion
4169	Q = drawingData['Quaternion']
4170	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
4171	DQ = G2mth.AVdeg2Q(A,V)
4172	Q = G2mth.prodQQ(Q,DQ)
4173	drawingData['Quaternion'] = Q
4174	# finally get new view vector - last row of rotation matrix
4175	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
4176	VD /= np.sqrt(np.sum(VD**2))
4177	drawingData['viewDir'] = VD
4178	SetViewDirText(VD)
4179
4180	def SetRotationZ(newxy):
4181	#first get rotation vector (= view vector) in screen coords. & angle increment
4182	View = glGetIntegerv(GL_VIEWPORT)
4183	cent = [View[2]/2,View[3]/2]
4184	oldxy = drawingData['oldxy']
4185	if not len(oldxy): oldxy = list(newxy)
4186	dxy = newxy-oldxy
4187	drawingData['oldxy'] = list(newxy)
4188	V = drawingData['viewDir']
4189	A = [0,0]
4190	A[0] = dxy[1]*.25
4191	A[1] = dxy[0]*.25
4192	if newxy[0] > cent[0]:
4193	A[0] *= -1
4194	if newxy[1] < cent[1]:
4195	A[1] *= -1
4196	# next transform vector back to xtal coordinates & make new quaternion
4197	Q = drawingData['Quaternion']
4198	V = np.inner(Amat,V)
4199	Qx = G2mth.AVdeg2Q(A[0],V)
4200	Qy = G2mth.AVdeg2Q(A[1],V)
4201	Q = G2mth.prodQQ(Q,Qx)
4202	Q = G2mth.prodQQ(Q,Qy)
4203	drawingData['Quaternion'] = Q
4204
4205	def SetRBRotation(newxy):
4206	#first get rotation vector in screen coords. & angle increment
4207	oldxy = drawingData['oldxy']
4208	if not len(oldxy): oldxy = list(newxy)
4209	dxy = newxy-oldxy
4210	drawingData['oldxy'] = list(newxy)
4211	V = np.array([dxy[1],dxy[0],0.])
4212	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
4213	# next transform vector back to xtal coordinates via inverse quaternion
4214	# & make new quaternion
4215	Q = rbObj['Orient'][0] #rotate RB to Cart
4216	QC = drawingData['Quaternion'] #rotate Cart to drawing
4217	V = G2mth.prodQVQ(G2mth.invQ(QC),V)
4218	V = G2mth.prodQVQ(G2mth.invQ(Q),V)
4219	DQ = G2mth.AVdeg2Q(A,V)
4220	Q = G2mth.prodQQ(Q,DQ)
4221	rbObj['Orient'][0] = Q
4222	SetRBOrienText()
4223
4224	def SetRBRotationZ(newxy):
4225	#first get rotation vector (= view vector) in screen coords. & angle increment
4226	View = glGetIntegerv(GL_VIEWPORT)
4227	cent = [View[2]/2,View[3]/2]
4228	oldxy = drawingData['oldxy']
4229	if not len(oldxy): oldxy = list(newxy)
4230	dxy = newxy-oldxy
4231	drawingData['oldxy'] = list(newxy)
4232	V = drawingData['viewDir']
4233	A = [0,0]
4234	A[0] = dxy[1]*.25
4235	A[1] = dxy[0]*.25
4236	if newxy[0] < cent[0]:
4237	A[0] *= -1
4238	if newxy[1] > cent[1]:
4239	A[1] *= -1
4240	# next transform vector back to RB coordinates & make new quaternion
4241	Q = rbObj['Orient'][0] #rotate RB to cart
4242	V = np.inner(Amat,V)
4243	V = -G2mth.prodQVQ(G2mth.invQ(Q),V)
4244	Qx = G2mth.AVdeg2Q(A[0],V)
4245	Qy = G2mth.AVdeg2Q(A[1],V)
4246	Q = G2mth.prodQQ(Q,Qx)
4247	Q = G2mth.prodQQ(Q,Qy)
4248	rbObj['Orient'][0] = Q
4249	SetRBOrienText()
4250
4251	def RenderBox():
4252	glEnable(GL_COLOR_MATERIAL)
4253	glLineWidth(2)
4254	glEnable(GL_BLEND)
4255	glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
4256	glEnable(GL_LINE_SMOOTH)
4257	glBegin(GL_LINES)
4258	for line,color in zip(uEdges,uColors):
4259	glColor3ubv(color)
4260	glVertex3fv(line[0])
4261	glVertex3fv(line[1])
4262	glEnd()
4263	glColor4ubv([0,0,0,0])
4264	glDisable(GL_LINE_SMOOTH)
4265	glDisable(GL_BLEND)
4266	glDisable(GL_COLOR_MATERIAL)
4267
4268	def RenderUnitVectors(x,y,z):
4269	xyz = np.array([x,y,z])
4270	glEnable(GL_COLOR_MATERIAL)
4271	glLineWidth(1)
4272	glPushMatrix()
4273	glTranslate(x,y,z)
4274	glScalef(1/cell[0],1/cell[1],1/cell[2])
4275	glBegin(GL_LINES)
4276	for line,color in zip(uEdges,uColors)[:3]:
4277	glColor3ubv(color)
4278	glVertex3fv(-line[1]/2.)
4279	glVertex3fv(line[1]/2.)
4280	glEnd()
4281	glPopMatrix()
4282	glColor4ubv([0,0,0,0])
4283	glDisable(GL_COLOR_MATERIAL)
4284
4285	def RenderSphere(x,y,z,radius,color):
4286	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
4287	glPushMatrix()
4288	glTranslate(x,y,z)
4289	glMultMatrixf(B4mat.T)
4290	q = gluNewQuadric()
4291	gluSphere(q,radius,20,10)
4292	glPopMatrix()
4293
4294	def RenderDots(XYZ,RC):
4295	glEnable(GL_COLOR_MATERIAL)
4296	XYZ = np.array(XYZ)
4297	glPushMatrix()
4298	for xyz,rc in zip(XYZ,RC):
4299	x,y,z = xyz
4300	r,c = rc
4301	glColor3ubv(c)
4302	glPointSize(r*50)
4303	glBegin(GL_POINTS)
4304	glVertex3fv(xyz)
4305	glEnd()
4306	glPopMatrix()
4307	glColor4ubv([0,0,0,0])
4308	glDisable(GL_COLOR_MATERIAL)
4309
4310	def RenderSmallSphere(x,y,z,radius,color):
4311	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
4312	glPushMatrix()
4313	glTranslate(x,y,z)
4314	glMultMatrixf(B4mat.T)
4315	q = gluNewQuadric()
4316	gluSphere(q,radius,4,2)
4317	glPopMatrix()
4318
4319	def RenderEllipsoid(x,y,z,ellipseProb,E,R4,color):
4320	s1,s2,s3 = E
4321	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
4322	glPushMatrix()
4323	glTranslate(x,y,z)
4324	glMultMatrixf(B4mat.T)
4325	glMultMatrixf(R4.T)
4326	glEnable(GL_NORMALIZE)
4327	glScale(s1,s2,s3)
4328	q = gluNewQuadric()
4329	gluSphere(q,ellipseProb,20,10)
4330	glDisable(GL_NORMALIZE)
4331	glPopMatrix()
4332
4333	def RenderBonds(x,y,z,Bonds,radius,color,slice=20):
4334	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
4335	glPushMatrix()
4336	glTranslate(x,y,z)
4337	glMultMatrixf(B4mat.T)
4338	for bond in Bonds:
4339	glPushMatrix()
4340	Dx = np.inner(Amat,bond)
4341	Z = np.sqrt(np.sum(Dx**2))
4342	if Z:
4343	azm = atan2d(-Dx[1],-Dx[0])
4344	phi = acosd(Dx[2]/Z)
4345	glRotate(-azm,0,0,1)
4346	glRotate(phi,1,0,0)
4347	q = gluNewQuadric()
4348	gluCylinder(q,radius,radius,Z,slice,2)
4349	glPopMatrix()
4350	glPopMatrix()
4351
4352	def RenderLines(x,y