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source: trunk/GSASIIplot.py @ 1475

Last change on this file since 1475 was 1475, checked in by vondreele, 9 years ago
add MCSA tutorial to main gsasII.html web page change difB tern from d3 to 1/d - works much better make all TOF/2-theta to dsp & vv conversions with G2lat.Pos2dsp & Dsp2pos routines.
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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2014-08-22 18:09:47 +0000 (Fri, 22 Aug 2014) $
9	# $Author: vondreele $
10	# $Revision: 1475 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1475 2014-08-22 18:09:47Z 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: 1475 $")
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	glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,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	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
778	Page.canvas.SwapBuffers()
779
780	# PlotStructure execution starts here (N.B. initialization above)
781	try:
782	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
783	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
784	except ValueError:
785	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
786	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
787	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
788	Page.views = False
789	view = False
790	altDown = False
791	Font = Page.GetFont()
792	Page.SetFocus()
793	Page.Choice = None
794	choice = [' save as/key:','jpeg','tiff','bmp','c: recenter to default','+: increase scale',
795	'-: decrease scale','f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
796	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
797	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
798	cb.SetValue(' save as/key:')
799	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
800	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
801	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
802	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
803	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
804	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
805	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
806	Page.camera['position'] = drawingData['cameraPos']
807	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
808	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
809	try:
810	Page.canvas.SetCurrent()
811	except:
812	pass
813	Draw('main')
814	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
815
816
817	################################################################################
818	##### PlotPatterns
819	################################################################################
820
821	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
822	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
823	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
824	plotting available.
825	'''
826	global HKL
827	global exclLines
828	global DifLine
829	global Ymax
830	plottype = plotType
831
832	def OnPlotKeyPress(event):
833	try: #one way to check if key stroke will work on plot
834	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
835	except TypeError:
836	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
837	return
838	newPlot = False
839	if event.key == 'w':
840	G2frame.Weight = not G2frame.Weight
841	if not G2frame.Weight and 'PWDR' in plottype:
842	G2frame.SinglePlot = True
843	newPlot = True
844	elif event.key == 'e' and 'SASD' in plottype:
845	G2frame.ErrorBars = not G2frame.ErrorBars
846	elif event.key == 'b':
847	G2frame.SubBack = not G2frame.SubBack
848	if not G2frame.SubBack:
849	G2frame.SinglePlot = True
850	elif event.key == 'n':
851	if G2frame.Contour:
852	pass
853	else:
854	G2frame.logPlot = not G2frame.logPlot
855	if not G2frame.logPlot:
856	G2frame.Offset[0] = 0
857	newPlot = True
858	elif event.key == 's' and 'PWDR' in plottype:
859	if G2frame.Contour:
860	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
861	choice.sort()
862	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
863	if dlg.ShowModal() == wx.ID_OK:
864	sel = dlg.GetSelection()
865	G2frame.ContourColor = choice[sel]
866	else:
867	G2frame.ContourColor = 'Paired'
868	dlg.Destroy()
869	elif G2frame.SinglePlot:
870	G2frame.SqrtPlot = not G2frame.SqrtPlot
871	if G2frame.SqrtPlot:
872	G2frame.delOffset = .002
873	G2frame.refOffset = -1.0
874	G2frame.refDelt = .001
875	else:
876	G2frame.delOffset = .02
877	G2frame.refOffset = -1.0
878	G2frame.refDelt = .01
879	newPlot = True
880	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
881	if G2frame.Contour:
882	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
883	elif G2frame.Offset[0] < 100.:
884	G2frame.Offset[0] += 1.
885	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
886	if G2frame.Contour:
887	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
888	elif G2frame.Offset[0] > 0.:
889	G2frame.Offset[0] -= 1.
890	elif event.key == 'l' and not G2frame.SinglePlot:
891	G2frame.Offset[1] -= 1.
892	elif event.key == 'r' and not G2frame.SinglePlot:
893	G2frame.Offset[1] += 1.
894	elif event.key == 'o' and not G2frame.SinglePlot:
895	G2frame.Cmax = 1.0
896	G2frame.Offset = [0,0]
897	elif event.key == 'c' and 'PWDR' in plottype:
898	newPlot = True
899	if not G2frame.Contour:
900	G2frame.SinglePlot = False
901	G2frame.Offset = [0.,0.]
902	else:
903	G2frame.SinglePlot = True
904	G2frame.Contour = not G2frame.Contour
905	elif event.key == 'q':
906	if 'PWDR' in plottype:
907	newPlot = True
908	G2frame.qPlot = not G2frame.qPlot
909	G2frame.dPlot = False
910	elif 'SASD' in plottype:
911	newPlot = True
912	G2frame.sqPlot = not G2frame.sqPlot
913	elif event.key == 't' and 'PWDR' in plottype:
914	G2frame.dPlot = not G2frame.dPlot
915	G2frame.qPlot = False
916	newPlot = True
917	elif event.key == 'm':
918	G2frame.SqrtPlot = False
919	G2frame.SinglePlot = not G2frame.SinglePlot
920	newPlot = True
921	elif event.key == '+':
922	if G2frame.PickId:
923	G2frame.PickId = False
924	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
925	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
926	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
927	'mitchell','sinc','lanczos']
928	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
929	if dlg.ShowModal() == wx.ID_OK:
930	sel = dlg.GetSelection()
931	G2frame.Interpolate = choice[sel]
932	else:
933	G2frame.Interpolate = 'nearest'
934	dlg.Destroy()
935
936	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
937
938	def OnMotion(event):
939	xpos = event.xdata
940	if xpos: #avoid out of frame mouse position
941	ypos = event.ydata
942	Page.canvas.SetCursor(wx.CROSS_CURSOR)
943	try:
944	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
945	if G2frame.qPlot and 'PWDR' in plottype:
946	q = xpos
947	dsp = 2.*np.pi/q
948	try:
949	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
950	except ValueError: #avoid bad value in asin beyond upper limit
951	pass
952	elif 'SASD' in plottype:
953	q = xpos
954	dsp = 2.*np.pi/q
955	elif G2frame.dPlot:
956	dsp = xpos
957	q = 2.*np.pi/dsp
958	xpos = G2lat.Dsp2pos(Parms,xpos)
959	else:
960	dsp = G2lat.Pos2dsp(Parms,xpos)
961	q = 2.*np.pi/dsp
962	if G2frame.Contour: #PWDR only
963	if 'C' in Parms['Type'][0]:
964	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
965	else:
966	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
967	else:
968	if 'C' in Parms['Type'][0]:
969	if 'PWDR' in plottype:
970	if G2frame.SqrtPlot:
971	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
972	else:
973	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
974	elif 'SASD' in plottype:
975	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
976	else:
977	if G2frame.SqrtPlot:
978	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
979	else:
980	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
981	if G2frame.itemPicked:
982	Page.canvas.SetToolTipString('%9.5f'%(xpos))
983	if G2frame.PickId:
984	found = []
985	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
986	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
987	if len(HKL):
988	view = Page.toolbar._views.forward()[0][:2]
989	wid = view[1]-view[0]
990	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
991	if len(found):
992	h,k,l = found[0][:3]
993	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
994	else:
995	Page.canvas.SetToolTipString('')
996
997	except TypeError:
998	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
999
1000	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1001	olderr = np.seterr(invalid='ignore')
1002
1003	def OnPick(event):
1004	if G2frame.itemPicked is not None: return
1005	PatternId = G2frame.PatternId
1006	try:
1007	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1008	except TypeError:
1009	return
1010	PickId = G2frame.PickId
1011	pick = event.artist
1012	mouse = event.mouseevent
1013	xpos = pick.get_xdata()
1014	ypos = pick.get_ydata()
1015	ind = event.ind
1016	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1017	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1018	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1019	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1020	if G2frame.qPlot: #qplot - convert back to 2-theta
1021	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1022	elif G2frame.dPlot: #dplot - convert back to 2-theta
1023	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1024	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1025	data['peaks'].append(XY)
1026	data['sigDict'] = {} #now invalid
1027	G2pdG.UpdatePeakGrid(G2frame,data)
1028	PlotPatterns(G2frame,plotType=plottype)
1029	else: #picked a peak list line
1030	G2frame.itemPicked = pick
1031	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1032	if ind.all() != [0]: #picked a data point
1033	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1034	data = G2frame.PatternTree.GetItemPyData(LimitId)
1035	if G2frame.qPlot: #qplot - convert back to 2-theta
1036	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1037	elif G2frame.dPlot: #dplot - convert back to 2-theta
1038	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1039	if G2frame.ifGetExclude:
1040	excl = [0,0]
1041	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1042	excl[1] = excl[0]+0.1
1043	data.append(excl)
1044	G2frame.ifGetExclude = False
1045	else:
1046	if mouse.button==1:
1047	data[1][0] = min(xy[0],data[1][1])
1048	if mouse.button==3:
1049	data[1][1] = max(xy[0],data[1][0])
1050	G2frame.PatternTree.SetItemPyData(LimitId,data)
1051	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1052	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1053	else: #picked a limit line
1054	G2frame.itemPicked = pick
1055	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1056	if ind.all() != [0]: #picked a data point
1057	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1058	data = G2frame.PatternTree.GetItemPyData(LimitId)
1059	if mouse.button==1:
1060	data[1][0] = min(xy[0],data[1][1])
1061	if mouse.button==3:
1062	data[1][1] = max(xy[0],data[1][0])
1063	G2frame.PatternTree.SetItemPyData(LimitId,data)
1064	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1065	else: #picked a limit line
1066	G2frame.itemPicked = pick
1067	elif G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1068	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1069	G2frame.itemPicked = pick
1070	pick = str(pick)
1071
1072	def OnRelease(event):
1073	if G2frame.itemPicked is None: return
1074	if str(DifLine[0]) == str(G2frame.itemPicked):
1075	ypos = event.ydata
1076	G2frame.delOffset = -ypos/Ymax
1077	G2frame.itemPicked = None
1078	PlotPatterns(G2frame,plotType=plottype)
1079	return
1080	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1081	xpos = event.xdata
1082	PickId = G2frame.PickId
1083	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1084	lines = []
1085	for line in G2frame.Lines:
1086	lines.append(line.get_xdata()[0])
1087	try:
1088	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1089	except ValueError:
1090	lineNo = -1
1091	if lineNo in [0,1] or lineNo in exclLines:
1092	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1093	data = G2frame.PatternTree.GetItemPyData(LimitId)
1094	id = lineNo/2+1
1095	id2 = lineNo%2
1096	if G2frame.qPlot and 'PWDR' in plottype:
1097	data[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1098	elif G2frame.dPlot and 'PWDR' in plottype:
1099	data[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1100	else:
1101	data[id][id2] = xpos
1102	if id > 1 and data[id][0] > data[id][1]:
1103	data[id].reverse()
1104	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1105	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1106	G2frame.PatternTree.SetItemPyData(LimitId,data)
1107	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1108	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1109	elif lineNo > 1:
1110	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1111	data = G2frame.PatternTree.GetItemPyData(PeakId)
1112	if event.button == 3:
1113	del data['peaks'][lineNo-2]
1114	else:
1115	if G2frame.qPlot:
1116	data['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1117	elif G2frame.dPlot:
1118	data['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1119	else:
1120	data['peaks'][lineNo-2][0] = xpos
1121	data['sigDict'] = {} #no longer valid
1122	G2frame.PatternTree.SetItemPyData(PeakId,data)
1123	G2pdG.UpdatePeakGrid(G2frame,data)
1124	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1125	lines = []
1126	for line in G2frame.Lines:
1127	lines.append(line.get_xdata()[0])
1128	try:
1129	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1130	except ValueError:
1131	lineNo = -1
1132	if lineNo in [0,1]:
1133	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1134	data = G2frame.PatternTree.GetItemPyData(LimitId)
1135	data[1][lineNo] = xpos
1136	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1137	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1138	G2frame.PatternTree.SetItemPyData(LimitId,data)
1139	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1140	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1141	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1142	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1143	if 'line' not in pick: #avoid data points, etc.
1144	num = Phases.keys().index(pick)
1145	if num:
1146	G2frame.refDelt = -(event.ydata-G2frame.refOffset)/(num*Ymax)
1147	else: #1st row of refl ticks
1148	G2frame.refOffset = event.ydata
1149	PlotPatterns(G2frame,plotType=plottype)
1150	G2frame.itemPicked = None
1151
1152	try:
1153	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1154	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1155	if not newPlot:
1156	Plot = Page.figure.gca() #get previous powder plot & get limits
1157	xylim = Plot.get_xlim(),Plot.get_ylim()
1158	Page.figure.clf()
1159	Plot = Page.figure.gca() #get a fresh plot after clf()
1160	except ValueError:
1161	if plottype == 'SASD':
1162	G2frame.logPlot = True
1163	G2frame.ErrorBars = True
1164	newPlot = True
1165	G2frame.Cmax = 1.0
1166	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1167	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1168	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1169	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1170	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1171	Page.canvas.mpl_connect('pick_event', OnPick)
1172	Page.canvas.mpl_connect('button_release_event', OnRelease)
1173	Page.canvas.mpl_connect('button_press_event',OnPress)
1174	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1175	Page.SetFocus()
1176	G2frame.G2plotNB.status.DestroyChildren()
1177	if G2frame.Contour:
1178	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1179	'i: interpolation method','s: color scheme','c: contour off')
1180	else:
1181	if G2frame.logPlot:
1182	if 'PWDR' in plottype:
1183	if G2frame.SinglePlot:
1184	Page.Choice = (' key press','n: log(I) off',
1185	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1186	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1187	else:
1188	Page.Choice = (' key press','n: log(I) off',
1189	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1190	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1191	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1192	elif 'SASD' in plottype:
1193	if G2frame.SinglePlot:
1194	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1195	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1196	else:
1197	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1198	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1199	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1200	else:
1201	if 'PWDR' in plottype:
1202	if G2frame.SinglePlot:
1203	Page.Choice = (' key press',
1204	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1205	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1206	'w: toggle divide by sig','+: no selection')
1207	else:
1208	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1209	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1210	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1211	'w: toggle divide by sig','+: no selection')
1212	elif 'SASD' in plottype:
1213	if G2frame.SinglePlot:
1214	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1215	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1216	else:
1217	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1218	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1219	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1220
1221	Page.keyPress = OnPlotKeyPress
1222	PickId = G2frame.PickId
1223	PatternId = G2frame.PatternId
1224	colors=['b','g','r','c','m','k']
1225	Lines = []
1226	exclLines = []
1227	if G2frame.SinglePlot:
1228	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1229	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1230	PlotList = [Pattern,]
1231	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1232	G2frame.PatternId, 'Instrument Parameters'))
1233	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1234	ParmList = [Parms,]
1235	SampleList = [Sample,]
1236	Title = Pattern[-1]
1237	else:
1238	Title = os.path.split(G2frame.GSASprojectfile)[1]
1239	PlotList = []
1240	ParmList = []
1241	SampleList = []
1242	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1243	while item:
1244	if plottype in G2frame.PatternTree.GetItemText(item):
1245	Pattern = G2frame.PatternTree.GetItemPyData(item)
1246	if len(Pattern) < 3: # put name on end if needed
1247	Pattern.append(G2frame.PatternTree.GetItemText(item))
1248	PlotList.append(Pattern)
1249	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1250	item,'Instrument Parameters'))[0])
1251	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1252	item, 'Sample Parameters')))
1253	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1254	lenX = 0
1255	if PickId:
1256	if G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
1257	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1258	HKL = []
1259	if Phases:
1260	try:
1261	for peak in Phases[G2frame.RefList]['RefList']:
1262	HKL.append(peak[:6])
1263	except TypeError:
1264	for peak in Phases[G2frame.RefList]:
1265	HKL.append(peak[:6])
1266	HKL = np.array(HKL)
1267	else:
1268	HKL = np.array(G2frame.HKL)
1269	Ymax = None
1270	for Pattern in PlotList:
1271	xye = Pattern[1]
1272	if xye[1] is None: continue
1273	if Ymax is None: Ymax = max(xye[1])
1274	Ymax = max(Ymax,max(xye[1]))
1275	if Ymax is None: return # nothing to plot
1276	offset = G2frame.Offset[0]*Ymax/100.0
1277	if G2frame.logPlot:
1278	Title = 'log('+Title+')'
1279	Plot.set_title(Title)
1280	if G2frame.qPlot or 'SASD' in plottype:
1281	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1282	elif G2frame.dPlot and 'PWDR' in plottype:
1283	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1284	else:
1285	if 'C' in ParmList[0]['Type'][0]:
1286	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1287	else:
1288	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1289	if G2frame.Weight:
1290	if 'PWDR' in plottype:
1291	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1292	elif 'SASD' in plottype:
1293	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1294	else:
1295	if 'C' in ParmList[0]['Type'][0]:
1296	if 'PWDR' in plottype:
1297	if G2frame.SqrtPlot:
1298	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1299	else:
1300	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1301	elif 'SASD' in plottype:
1302	if G2frame.sqPlot:
1303	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1304	else:
1305	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1306	else:
1307	if G2frame.SqrtPlot:
1308	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1309	else:
1310	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1311	if G2frame.Contour:
1312	ContourZ = []
1313	ContourY = []
1314	Nseq = 0
1315	for N,Pattern in enumerate(PlotList):
1316	Parms = ParmList[N]
1317	Sample = SampleList[N]
1318	if 'C' in Parms['Type'][0]:
1319	wave = G2mth.getWave(Parms)
1320	else:
1321	difC = Parms['difC'][1]
1322	ifpicked = False
1323	LimitId = 0
1324	if Pattern[1] is None: continue # skip over uncomputed simulations
1325	xye = ma.array(ma.getdata(Pattern[1]))
1326	Zero = Parms.get('Zero',[0.,0.])[1]
1327	if PickId:
1328	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1329	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1330	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1331	excls = limits[2:]
1332	for excl in excls:
1333	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1334	if G2frame.qPlot and 'PWDR' in plottype:
1335	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1336	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1337	elif G2frame.dPlot and 'PWDR' in plottype:
1338	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1339	X = G2lat.Pos2dsp(Parms,xye[0])
1340	else:
1341	X = xye[0]
1342	if not lenX:
1343	lenX = len(X)
1344	if 'PWDR' in plottype:
1345	if G2frame.SqrtPlot:
1346	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1347	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1348	np.seterr(invalid=olderr['invalid'])
1349	else:
1350	Y = xye[1]+offset*N
1351	elif 'SASD' in plottype:
1352	B = xye[5]
1353	if G2frame.sqPlot:
1354	Y = xye[1]Sample['Scale'][0](1.005)*(offsetN)X*4
1355	else:
1356	Y = xye[1]Sample['Scale'][0](1.005)*(offsetN)
1357	if LimitId and ifpicked:
1358	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1359	lims = limits[1]
1360	if G2frame.qPlot and 'PWDR' in plottype:
1361	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1362	elif G2frame.dPlot and 'PWDR' in plottype:
1363	lims = G2lat.Pos2dsp(Parms,lims)
1364	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1365	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1366	for i,item in enumerate(limits[2:]):
1367	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1368	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1369	exclLines += [2i+2,2i+3]
1370	if G2frame.Contour:
1371
1372	if lenX == len(X):
1373	ContourY.append(N)
1374	ContourZ.append(Y)
1375	ContourX = X
1376	Nseq += 1
1377	Plot.set_ylabel('Data sequence',fontsize=12)
1378	else:
1379	if 'SASD' in plottype and G2frame.logPlot:
1380	X = (1.01)(G2frame.Offset[1]N)
1381	else:
1382	X += G2frame.Offset[1].005N
1383	Xum = ma.getdata(X)
1384	DifLine = ['']
1385	if ifpicked:
1386	if G2frame.SqrtPlot:
1387	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1388	else:
1389	Z = xye[3]+offset*N
1390	if 'PWDR' in plottype:
1391	if G2frame.SqrtPlot:
1392	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1393	D = np.where(xye[5],(Y-Z),0.)-Ymax*G2frame.delOffset
1394	else:
1395	W = xye[4]+offset*N
1396	D = xye[5]-Ymax*G2frame.delOffset #powder background
1397	elif 'SASD' in plottype:
1398	if G2frame.sqPlot:
1399	W = xye[4]X*4
1400	Z = xye[3]X*4
1401	B = BX*4
1402	else:
1403	W = xye[4]
1404	if G2frame.SubBack:
1405	YB = Y-B
1406	ZB = Z
1407	else:
1408	YB = Y
1409	ZB = Z+B
1410	Plot.set_yscale("log",nonposy='mask')
1411	if np.any(W>0.):
1412	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1413	else:
1414	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1415	if G2frame.logPlot:
1416	if 'PWDR' in plottype:
1417	Plot.set_yscale("log",nonposy='mask')
1418	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1419	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1420	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1421	elif 'SASD' in plottype:
1422	Plot.set_xscale("log",nonposx='mask')
1423	Ibeg = np.searchsorted(X,limits[1][0])
1424	Ifin = np.searchsorted(X,limits[1][1])
1425	if G2frame.Weight:
1426	Plot.set_yscale("linear")
1427	DS = (YB-ZB)*np.sqrt(xye[2])
1428	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1429	Plot.axhline(0.,color=wx.BLACK)
1430	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1431	else:
1432	Plot.set_yscale("log",nonposy='mask')
1433	if G2frame.ErrorBars:
1434	if G2frame.sqPlot:
1435	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1436	ecolor=colors[N%6],picker=3.,clip_on=False)
1437	else:
1438	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1439	ecolor=colors[N%6],picker=3.,clip_on=False)
1440	else:
1441	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1442	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1443	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1444	elif G2frame.Weight and 'PWDR' in plottype:
1445	DY = xye[1]*np.sqrt(xye[2])
1446	Ymax = max(DY)
1447	DZ = xye[3]*np.sqrt(xye[2])
1448	DS = xye[5]np.sqrt(xye[2])-YmaxG2frame.delOffset
1449	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1450	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1451	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1452	Plot.axhline(0.,color=wx.BLACK)
1453	else:
1454	if G2frame.SubBack:
1455	if 'PWDR' in plottype:
1456	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1457	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1458	else:
1459	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1460	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1461	else:
1462	if 'PWDR' in plottype:
1463	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1464	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1465	else:
1466	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1467	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1468	if 'PWDR' in plottype:
1469	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1470	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1471	Plot.axhline(0.,color=wx.BLACK)
1472	Page.canvas.SetToolTipString('')
1473	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1474	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1475	Page.canvas.SetToolTipString(tip)
1476	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1477	for item in data['peaks']:
1478	if G2frame.qPlot:
1479	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1480	elif G2frame.dPlot:
1481	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1482	else:
1483	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1484	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1485	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1486	Page.canvas.SetToolTipString(tip)
1487	data = G2frame.LimitsTable.GetData()
1488
1489	else: #not picked
1490	if G2frame.logPlot:
1491	if 'PWDR' in plottype:
1492	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1493	elif 'SASD' in plottype:
1494	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1495	else:
1496	if 'PWDR' in plottype:
1497	Plot.plot(X,Y,colors[N%6],picker=False)
1498	elif 'SASD' in plottype:
1499	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1500	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1501
1502	if G2frame.logPlot and 'PWDR' in plottype:
1503	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1504	if PickId and not G2frame.Contour:
1505	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1506	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1507	peaks = np.array((G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))))[0]
1508	for peak in peaks:
1509	if G2frame.qPlot:
1510	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1511	if G2frame.dPlot:
1512	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1513	else:
1514	Plot.axvline(peak[0],color='b')
1515	for hkl in G2frame.HKL:
1516	if G2frame.qPlot:
1517	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[5]),color='r',dashes=(5,5))
1518	if G2frame.dPlot:
1519	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[5]),color='r',dashes=(5,5))
1520	else:
1521	Plot.axvline(hkl[5],color='r',dashes=(5,5))
1522	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1523	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1524	refColors=['b','r','c','g','m','k']
1525	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1526	for pId,phase in enumerate(Phases):
1527	try: #patch for old style reflection lists
1528	peaks = Phases[phase]['RefList']
1529	except TypeError:
1530	peaks = Phases[phase]
1531	if not len(peaks):
1532	continue
1533	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1534	pos = G2frame.refOffset-pIdYmaxG2frame.refDelt*np.ones_like(peak)
1535	if G2frame.qPlot:
1536	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1537	elif G2frame.dPlot:
1538	Plot.plot(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: #'T'OF
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	# patch for wx 2.9 on Mac, to force a redraw
3567	i,j= wx.__version__.split('.')[0:2]
3568	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
3569	Page.canvas.draw()
3570	else:
3571	Page.canvas.draw()
3572	finally:
3573	wx.EndBusyCursor()
3574
3575	################################################################################
3576	##### PlotIntegration
3577	################################################################################
3578
3579	def PlotIntegration(G2frame,newPlot=False,event=None):
3580	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
3581	'''
3582
3583	def OnMotion(event):
3584	Page.canvas.SetToolTipString('')
3585	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3586	azm = event.ydata
3587	tth = event.xdata
3588	if azm and tth:
3589	G2frame.G2plotNB.status.SetFields(\
3590	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
3591
3592	try:
3593	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
3594	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3595	if not newPlot:
3596	Plot = Page.figure.gca() #get previous plot & get limits
3597	xylim = Plot.get_xlim(),Plot.get_ylim()
3598	Page.figure.clf()
3599	Plot = Page.figure.gca() #get a fresh plot after clf()
3600
3601	except ValueError:
3602	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
3603	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
3604	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3605	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3606	Page.views = False
3607	view = False
3608	Page.Choice = None
3609	if not event:
3610	Page.SetFocus()
3611
3612	Data = G2frame.PatternTree.GetItemPyData(
3613	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3614	image = G2frame.Integrate[0]
3615	xsc = G2frame.Integrate[1]
3616	ysc = G2frame.Integrate[2]
3617	Imin,Imax = Data['range'][1]
3618	acolor = mpl.cm.get_cmap(Data['color'])
3619	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
3620	Plot.set_ylabel('azimuth',fontsize=12)
3621	Plot.set_xlabel('2-theta',fontsize=12)
3622	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
3623	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
3624	colorBar = Page.figure.colorbar(Img)
3625	# if Data['ellipses']:
3626	# for ellipse in Data['ellipses']:
3627	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
3628	# tth,azm = G2img.GetTthAzm(x,y,Data)
3629	## azm = np.where(azm < 0.,azm+360,azm)
3630	# Plot.plot(tth,azm,'b,')
3631	if not newPlot:
3632	Page.toolbar.push_current()
3633	Plot.set_xlim(xylim[0])
3634	Plot.set_ylim(xylim[1])
3635	xylim = []
3636	Page.toolbar.push_current()
3637	Page.toolbar.draw()
3638	else:
3639	Page.canvas.draw()
3640
3641	################################################################################
3642	##### PlotTRImage
3643	################################################################################
3644
3645	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
3646	'''a test plot routine - not normally used
3647	'''
3648
3649	def OnMotion(event):
3650	Page.canvas.SetToolTipString('')
3651	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3652	azm = event.xdata
3653	tth = event.ydata
3654	if azm and tth:
3655	G2frame.G2plotNB.status.SetFields(\
3656	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
3657
3658	try:
3659	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
3660	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3661	if not newPlot:
3662	Plot = Page.figure.gca() #get previous plot & get limits
3663	xylim = Plot.get_xlim(),Plot.get_ylim()
3664	Page.figure.clf()
3665	Plot = Page.figure.gca() #get a fresh plot after clf()
3666
3667	except ValueError:
3668	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
3669	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
3670	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3671	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3672	Page.views = False
3673	view = False
3674	Page.Choice = None
3675	Page.SetFocus()
3676
3677	Data = G2frame.PatternTree.GetItemPyData(
3678	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3679	Imin,Imax = Data['range'][1]
3680	step = (Imax-Imin)/5.
3681	V = np.arange(Imin,Imax,step)
3682	acolor = mpl.cm.get_cmap(Data['color'])
3683	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
3684	Plot.set_xlabel('azimuth',fontsize=12)
3685	Plot.set_ylabel('2-theta',fontsize=12)
3686	Plot.contour(tax,tay,taz,V,cmap=acolor)
3687	if Data['showLines']:
3688	IOtth = Data['IOtth']
3689	if Data['fullIntegrate']:
3690	LRAzim = [-180,180]
3691	else:
3692	LRAzim = Data['LRazimuth'] #NB: integers
3693	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
3694	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
3695	if not Data['fullIntegrate']:
3696	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
3697	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
3698	if Data['setRings']:
3699	rings = np.concatenate((Data['rings']),axis=0)
3700	for xring,yring,dsp in rings:
3701	x,y = G2img.GetTthAzm(xring,yring,Data)
3702	Plot.plot(y,x,'r+')
3703	if Data['ellipses']:
3704	for ellipse in Data['ellipses']:
3705	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
3706	x,y = np.hsplit(ring,2)
3707	tth,azm = G2img.GetTthAzm(x,y,Data)
3708	Plot.plot(azm,tth,'b,')
3709	if not newPlot:
3710	Page.toolbar.push_current()
3711	Plot.set_xlim(xylim[0])
3712	Plot.set_ylim(xylim[1])
3713	xylim = []
3714	Page.toolbar.push_current()
3715	Page.toolbar.draw()
3716	else:
3717	Page.canvas.draw()
3718
3719	################################################################################
3720	##### PlotStructure
3721	################################################################################
3722
3723	def PlotStructure(G2frame,data,firstCall=False):
3724	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
3725	thermal motion ellipsoids and polyhedra
3726	'''
3727
3728	def FindPeaksBonds(XYZ):
3729	rFact = data['Drawing'].get('radiusFactor',0.85) #data['Drawing'] could be empty!
3730	Bonds = [[] for x in XYZ]
3731	for i,xyz in enumerate(XYZ):
3732	Dx = XYZ-xyz
3733	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
3734	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
3735	for j in IndB[0]:
3736	Bonds[i].append(Dx[j]/2.)
3737	Bonds[j].append(-Dx[j]/2.)
3738	return Bonds
3739
3740	# PlotStructure initialization here
3741	ForthirdPI = 4.0*math.pi/3.0
3742	generalData = data['General']
3743	cell = generalData['Cell'][1:7]
3744	Vol = generalData['Cell'][7:8][0]
3745	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
3746	Gmat,gmat = G2lat.cell2Gmat(cell)
3747	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3748	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3749	SGData = generalData['SGData']
3750	Mydir = generalData['Mydir']
3751	atomData = data['Atoms']
3752	mapPeaks = []
3753	drawingData = data['Drawing']
3754	if not drawingData:
3755	return #nothing setup, nothing to draw
3756	if 'Map Peaks' in data:
3757	mapPeaks = np.array(data['Map Peaks'])
3758	peakMax = 100.
3759	if len(mapPeaks):
3760	peakMax = np.max(mapPeaks.T[0])
3761	resRBData = data['RBModels'].get('Residue',[])
3762	vecRBData = data['RBModels'].get('Vector',[])
3763	rbAtmDict = {}
3764	for rbObj in resRBData+vecRBData:
3765	exclList = ['X' for i in range(len(rbObj['Ids']))]
3766	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
3767	testRBObj = data.get('testRBObj',{})
3768	rbObj = testRBObj.get('rbObj',{})
3769	MCSA = data.get('MCSA',{})
3770	mcsaModels = MCSA.get('Models',[])
3771	if len(mcsaModels) > 1:
3772	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
3773	mcsaXYZ = []
3774	mcsaTypes = []
3775	neqv = 0
3776	for xyz,atyp in zip(XYZs,Types):
3777	equiv = G2spc.GenAtom(xyz,SGData,All=True,Move=False)
3778	neqv = max(neqv,len(equiv))
3779	for item in equiv:
3780	mcsaXYZ.append(item[0])
3781	mcsaTypes.append(atyp)
3782	mcsaXYZ = np.array(mcsaXYZ)
3783	mcsaTypes = np.array(mcsaTypes)
3784	nuniq = mcsaXYZ.shape[0]/neqv
3785	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq,neqv,3))
3786	mcsaTypes = np.reshape(mcsaTypes,(nuniq,neqv))
3787	cent = np.fix(np.sum(mcsaXYZ+2.,axis=0)/nuniq)-2
3788	cent[0] = [0,0,0] #make sure 1st one isn't moved
3789	mcsaXYZ = np.swapaxes(mcsaXYZ,0,1)-cent[:,np.newaxis,:]
3790	mcsaTypes = np.swapaxes(mcsaTypes,0,1)
3791	mcsaXYZ = np.reshape(mcsaXYZ,(nuniq*neqv,3))
3792	mcsaTypes = np.reshape(mcsaTypes,(nuniq*neqv))
3793	mcsaBonds = FindPeaksBonds(mcsaXYZ)
3794	drawAtoms = drawingData.get('Atoms',[])
3795	mapData = {}
3796	flipData = {}
3797	rhoXYZ = []
3798	showBonds = False
3799	if 'Map' in generalData:
3800	mapData = generalData['Map']
3801	showBonds = mapData.get('Show bonds',False)
3802	if 'Flip' in generalData:
3803	flipData = generalData['Flip']
3804	flipData['mapRoll'] = [0,0,0]
3805	Wt = np.array([255,255,255])
3806	Rd = np.array([255,0,0])
3807	Gr = np.array([0,255,0])
3808	wxGreen = wx.Colour(0,255,0)
3809	Bl = np.array([0,0,255])
3810	Or = np.array([255,128,0])
3811	wxOrange = wx.Colour(255,128,0)
3812	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]])
3813	uEdges = np.array([
3814	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
3815	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
3816	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
3817	mD = 0.1
3818	mV = np.array([[[-mD,0,0],[mD,0,0]],[[0,-mD,0],[0,mD,0]],[[0,0,-mD],[0,0,mD]]])
3819	mapPeakVecs = np.inner(mV,Bmat)
3820
3821	uColors = [Rd,Gr,Bl,Wt, Wt,Wt,Wt,Wt, Wt,Wt,Wt,Wt]
3822	altDown = False
3823	shiftDown = False
3824	ctrlDown = False
3825
3826	def OnKeyBox(event):
3827	# Draw() #make sure plot is fresh!!
3828	mode = cb.GetValue()
3829	if mode in ['jpeg','bmp','tiff',]:
3830	try:
3831	import Image as Im
3832	except ImportError:
3833	try:
3834	from PIL import Image as Im
3835	except ImportError:
3836	print "PIL/pillow Image module not present. Cannot save images without this"
3837	raise Exception("PIL/pillow Image module not found")
3838	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
3839	size = Page.canvas.GetSize()
3840	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
3841	if mode in ['jpeg',]:
3842	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
3843	im = Image.new("RGBA", (size[0],size[1]))
3844	else:
3845	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
3846	im = Image.new("RGB", (size[0],size[1]))
3847	im.fromstring(Pix)
3848	im.save(Fname,mode)
3849	cb.SetValue(' save as/key:')
3850	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
3851	else:
3852	event.key = cb.GetValue()[0]
3853	cb.SetValue(' save as/key:')
3854	wx.CallAfter(OnKey,event)
3855	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3856
3857	def OnKey(event): #on key UP!!
3858	# Draw() #make sure plot is fresh!!
3859	try:
3860	keyCode = event.GetKeyCode()
3861	if keyCode > 255:
3862	keyCode = 0
3863	key = chr(keyCode)
3864	except AttributeError: #if from OnKeyBox above
3865	key = str(event.key).upper()
3866	indx = drawingData['selectedAtoms']
3867	cx,ct = drawingData['atomPtrs'][:2]
3868	if key in ['C']:
3869	drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
3870	drawingData['viewDir'] = [0,0,1]
3871	drawingData['oldxy'] = []
3872	V0 = np.array([0,0,1])
3873	V = np.inner(Amat,V0)
3874	V /= np.sqrt(np.sum(V**2))
3875	A = np.arccos(np.sum(V*V0))
3876	Q = G2mth.AV2Q(A,[0,1,0])
3877	drawingData['Quaternion'] = Q
3878	SetViewPointText(drawingData['viewPoint'][0])
3879	SetViewDirText(drawingData['viewDir'])
3880	Q = drawingData['Quaternion']
3881	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3882	elif key in ['N']:
3883	drawAtoms = drawingData['Atoms']
3884	if not len(drawAtoms): #no atoms
3885	return
3886	pI = drawingData['viewPoint'][1]
3887	if not len(pI):
3888	pI = [0,0]
3889	if indx:
3890	pI[0] = indx[pI[1]]
3891	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3892	pI[1] += 1
3893	if pI[1] >= len(indx):
3894	pI[1] = 0
3895	else:
3896	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3897	pI[0] += 1
3898	if pI[0] >= len(drawAtoms):
3899	pI[0] = 0
3900	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
3901	SetViewPointText(drawingData['viewPoint'][0])
3902	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
3903
3904	elif key in ['P']:
3905	drawAtoms = drawingData['Atoms']
3906	if not len(drawAtoms): #no atoms
3907	return
3908	pI = drawingData['viewPoint'][1]
3909	if not len(pI):
3910	pI = [0,0]
3911	if indx:
3912	pI[0] = indx[pI[1]]
3913	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3914	pI[1] -= 1
3915	if pI[1] < 0:
3916	pI[1] = len(indx)-1
3917	else:
3918	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
3919	pI[0] -= 1
3920	if pI[0] < 0:
3921	pI[0] = len(drawAtoms)-1
3922	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
3923	SetViewPointText(drawingData['viewPoint'][0])
3924	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
3925	elif key in ['U','D','L','R'] and mapData['Flip'] == True:
3926	dirDict = {'U':[0,1],'D':[0,-1],'L':[-1,0],'R':[1,0]}
3927	SetMapRoll(dirDict[key])
3928	SetPeakRoll(dirDict[key])
3929	SetMapPeaksText(mapPeaks)
3930	Draw('key')
3931
3932	def GetTruePosition(xy,Add=False):
3933	View = glGetIntegerv(GL_VIEWPORT)
3934	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
3935	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
3936	Zmax = 1.
3937	if Add:
3938	Indx = GetSelectedAtoms()
3939	if G2frame.dataDisplay.GetPageText(getSelection()) == 'Map peaks':
3940	for i,peak in enumerate(mapPeaks):
3941	x,y,z = peak[1:4]
3942	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
3943	XY = [int(X),int(View[3]-Y)]
3944	if np.allclose(xy,XY,atol=10) and Z < Zmax:
3945	Zmax = Z
3946	try:
3947	Indx.remove(i)
3948	ClearSelectedAtoms()
3949	for id in Indx:
3950	SetSelectedAtoms(id,Add)
3951	except:
3952	SetSelectedAtoms(i,Add)
3953	else:
3954	cx = drawingData['atomPtrs'][0]
3955	for i,atom in enumerate(drawAtoms):
3956	x,y,z = atom[cx:cx+3]
3957	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
3958	XY = [int(X),int(View[3]-Y)]
3959	if np.allclose(xy,XY,atol=10) and Z < Zmax:
3960	Zmax = Z
3961	try:
3962	Indx.remove(i)
3963	ClearSelectedAtoms()
3964	for id in Indx:
3965	SetSelectedAtoms(id,Add)
3966	except:
3967	SetSelectedAtoms(i,Add)
3968
3969	def OnMouseDown(event):
3970	xy = event.GetPosition()
3971	if event.ShiftDown():
3972	if event.LeftIsDown():
3973	GetTruePosition(xy)
3974	elif event.RightIsDown():
3975	GetTruePosition(xy,True)
3976	else:
3977	drawingData['oldxy'] = list(xy)
3978
3979	def OnMouseMove(event):
3980	if event.ShiftDown(): #don't want any inadvertant moves when picking
3981	return
3982	newxy = event.GetPosition()
3983
3984	if event.Dragging():
3985	if event.AltDown() and rbObj:
3986	if event.LeftIsDown():
3987	SetRBRotation(newxy)
3988	Q = rbObj['Orient'][0]
3989	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3990	elif event.RightIsDown():
3991	SetRBTranslation(newxy)
3992	Tx,Ty,Tz = rbObj['Orig'][0]
3993	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
3994	elif event.MiddleIsDown():
3995	SetRBRotationZ(newxy)
3996	Q = rbObj['Orient'][0]
3997	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3998	Draw('move')
3999	elif not event.ControlDown():
4000	if event.LeftIsDown():
4001	SetRotation(newxy)
4002	Q = drawingData['Quaternion']
4003	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
4004	elif event.RightIsDown():
4005	SetTranslation(newxy)
4006	Tx,Ty,Tz = drawingData['viewPoint'][0]
4007	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
4008	elif event.MiddleIsDown():
4009	SetRotationZ(newxy)
4010	Q = drawingData['Quaternion']
4011	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
4012	Draw('move')
4013
4014
4015	def OnMouseWheel(event):
4016	if event.ShiftDown():
4017	return
4018	drawingData['cameraPos'] += event.GetWheelRotation()/24.
4019	drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos']))
4020	G2frame.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(drawingData['cameraPos']),1)
4021	page = getSelection()
4022	if page:
4023	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4024	G2frame.dataDisplay.cameraPosTxt.SetLabel('Camera Position: '+'%.2f'%(drawingData['cameraPos']))
4025	G2frame.dataDisplay.cameraSlider.SetValue(drawingData['cameraPos'])
4026	Draw('wheel')
4027
4028	def getSelection():
4029	try:
4030	return G2frame.dataDisplay.GetSelection()
4031	except AttributeError:
4032	G2frame.G2plotNB.status.SetStatusText('Select this from Phase data window!',1)
4033	return 0
4034
4035	def SetViewPointText(VP):
4036	page = getSelection()
4037	if page:
4038	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4039	G2frame.dataDisplay.viewPoint.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
4040
4041	def SetRBOrigText():
4042	page = getSelection()
4043	if page:
4044	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
4045	for i,sizer in enumerate(testRBObj['Sizers']['Xsizers']):
4046	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orig'][0][i]))
4047
4048	def SetRBOrienText():
4049	page = getSelection()
4050	if page:
4051	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
4052	for i,sizer in enumerate(testRBObj['Sizers']['Osizers']):
4053	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orient'][0][i]))
4054
4055	def SetViewDirText(VD):
4056	page = getSelection()
4057	if page:
4058	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
4059	G2frame.dataDisplay.viewDir.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
4060
4061	def SetMapPeaksText(mapPeaks):
4062	page = getSelection()
4063	if page:
4064	if G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4065	G2frame.MapPeaksTable.SetData(mapPeaks)
4066	panel = G2frame.dataDisplay.GetPage(page).GetChildren()
4067	names = [child.GetName() for child in panel]
4068	panel[names.index('grid window')].Refresh()
4069
4070	def ClearSelectedAtoms():
4071	page = getSelection()
4072	if page:
4073	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4074	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Draw Atoms
4075	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4076	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
4077	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4078	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
4079
4080
4081	def SetSelectedAtoms(ind,Add=False):
4082	page = getSelection()
4083	if page:
4084	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4085	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add) #this is the Atoms grid in Draw Atoms
4086	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4087	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add)
4088	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4089	Id = drawAtoms[ind][-3]
4090	for i,atom in enumerate(atomData):
4091	if atom[-1] == Id:
4092	G2frame.dataDisplay.GetPage(page).SelectRow(i) #this is the Atoms grid in Atoms
4093
4094	def GetSelectedAtoms():
4095	page = getSelection()
4096	Ind = []
4097	if page:
4098	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
4099	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Draw Atoms
4100	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
4101	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows()
4102	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
4103	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Atoms
4104	return Ind
4105
4106	def SetBackground():
4107	R,G,B,A = Page.camera['backColor']
4108	glClearColor(R,G,B,A)
4109	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
4110
4111	def SetLights():
4112	glEnable(GL_DEPTH_TEST)
4113	glShadeModel(GL_SMOOTH)
4114	glEnable(GL_LIGHTING)
4115	glEnable(GL_LIGHT0)
4116	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
4117	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
4118	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
4119
4120	def GetRoll(newxy,rho):
4121	Q = drawingData['Quaternion']
4122	dxy = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,newxy+[0,]))
4123	dxy = np.array(dxy*rho.shape)
4124	roll = np.where(dxy>0.5,1,np.where(dxy<-.5,-1,0))
4125	return roll
4126
4127	def SetMapRoll(newxy):
4128	rho = mapData['rho']
4129	roll = GetRoll(newxy,rho)
4130	mapData['rho'] = np.roll(np.roll(np.roll(rho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2)
4131	drawingData['oldxy'] = list(newxy)
4132
4133	def SetPeakRoll(newxy):
4134	rho = mapData['rho']
4135	roll = GetRoll(newxy,rho)
4136	steps = 1./np.array(rho.shape)
4137	dxy = roll*steps
4138	for peak in mapPeaks:
4139	peak[1:4] += dxy
4140	peak[1:4] %= 1.
4141	peak[4] = np.sqrt(np.sum(np.inner(Amat,peak[1:4])**2))
4142
4143	def SetTranslation(newxy):
4144	#first get translation vector in screen coords.
4145	oldxy = drawingData['oldxy']
4146	if not len(oldxy): oldxy = list(newxy)
4147	dxy = newxy-oldxy
4148	drawingData['oldxy'] = list(newxy)
4149	V = np.array([-dxy[0],dxy[1],0.])
4150	#then transform to rotated crystal coordinates & apply to view point
4151	Q = drawingData['Quaternion']
4152	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
4153	Tx,Ty,Tz = drawingData['viewPoint'][0]
4154	Tx += V[0]*0.01
4155	Ty += V[1]*0.01
4156	Tz += V[2]*0.01
4157	drawingData['viewPoint'][0] = Tx,Ty,Tz
4158	SetViewPointText([Tx,Ty,Tz])
4159
4160	def SetRBTranslation(newxy):
4161	#first get translation vector in screen coords.
4162	oldxy = drawingData['oldxy']
4163	if not len(oldxy): oldxy = list(newxy)
4164	dxy = newxy-oldxy
4165	drawingData['oldxy'] = list(newxy)
4166	V = np.array([-dxy[0],dxy[1],0.])
4167	#then transform to rotated crystal coordinates & apply to RB origin
4168	Q = drawingData['Quaternion']
4169	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
4170	Tx,Ty,Tz = rbObj['Orig'][0]
4171	Tx -= V[0]*0.01
4172	Ty -= V[1]*0.01
4173	Tz -= V[2]*0.01
4174	rbObj['Orig'][0] = Tx,Ty,Tz
4175	SetRBOrigText()
4176
4177	def SetRotation(newxy):
4178	'Perform a rotation in x-y space due to a left-mouse drag'
4179	#first get rotation vector in screen coords. & angle increment
4180	oldxy = drawingData['oldxy']
4181	if not len(oldxy): oldxy = list(newxy)
4182	dxy = newxy-oldxy
4183	drawingData['oldxy'] = list(newxy)
4184	V = np.array([dxy[1],dxy[0],0.])
4185	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
4186	if not A: return # nothing changed, nothing to do
4187	# next transform vector back to xtal coordinates via inverse quaternion
4188	# & make new quaternion
4189	Q = drawingData['Quaternion']
4190	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
4191	DQ = G2mth.AVdeg2Q(A,V)
4192	Q = G2mth.prodQQ(Q,DQ)
4193	drawingData['Quaternion'] = Q
4194	# finally get new view vector - last row of rotation matrix
4195	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
4196	VD /= np.sqrt(np.sum(VD**2))
4197	drawingData['viewDir'] = VD
4198	SetViewDirText(VD)
4199
4200	def SetRotationZ(newxy):
4201	#first get rotation vector (= view vector) in screen coords. & angle increment
4202	View = glGetIntegerv(GL_VIEWPORT)
4203	cent = [View[2]/2,View[3]/2]
4204	oldxy = drawingData['oldxy']
4205	if not len(oldxy): oldxy = list(newxy)
4206	dxy = newxy-oldxy
4207	drawingData['oldxy'] = list(newxy)
4208	V = drawingData['viewDir']
4209	A = [0,0]
4210	A[0] = dxy[1]*.25
4211	A[1] = dxy[0]*.25
4212	if newxy[0] > cent[0]:
4213	A[0] *= -1
4214	if newxy[1] < cent[1]:
4215	A[1] *= -1
4216	# next transform vector back to xtal coordinates & make new quaternion
4217	Q = drawingData['Quaternion']
4218	V = np.inner(Amat,V)
4219	Qx = G2mth.AVdeg2Q(A[0],V)
4220	Qy = G2mth.AVdeg2Q(A[1],V)
4221	Q = G2mth.prodQQ(Q,Qx)
4222	Q = G2mth.prodQQ(Q,Qy)
4223	drawingData['Quaternion'] = Q
4224
4225	def SetRBRotation(newxy):
4226	#first get rotation vector in screen coords. & angle increment
4227	oldxy = drawingData['oldxy']
4228	if not len(oldxy): oldxy = list(newxy)
4229	dxy = newxy-oldxy
4230	drawingData['oldxy'] = list(newxy)
4231	V = np.array([dxy[1],dxy[0],0.])
4232	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
4233	# next transform vector back to xtal coordinates via inverse quaternion
4234	# & make new quaternion
4235	Q = rbObj['Orient'][0] #rotate RB to Cart
4236	QC = drawingData['Quaternion'] #rotate Cart to drawing
4237	V = G2mth.prodQVQ(G2mth.invQ(QC),V)
4238	V = G2mth.prodQVQ(G2mth.invQ(Q),V)
4239	DQ = G2mth.AVdeg2Q(A,V)
4240	Q = G2mth.prodQQ(Q,DQ)
4241	rbObj['Orient'][0] = Q
4242	SetRBOrienText()
4243
4244	def SetRBRotationZ(newxy):
4245	#first get rotation vector (= view vector) in screen coords. & angle increment
4246	View = glGetIntegerv(GL_VIEWPORT)
4247	cent = [View[2]/2,View[3]/2]
4248	oldxy = drawingData['oldxy']
4249	if not len(oldxy): oldxy = list(newxy)
4250	dxy = newxy-oldxy
4251	drawingData['oldxy'] = list(newxy)
4252	V = drawingData['viewDir']
4253	A = [0,0]
4254	A[0] = dxy[1]*.25
4255	A[1] = dxy[0]*.25
4256	if newxy[0] < cent[0]:
4257	A[0] *= -1
4258	if newxy[1] > cent[1]:
4259	A[1] *= -1
4260	# next transform vector back to RB coordinates & make new quaternion
4261	Q = rbObj['Orient'][0] #rotate RB to cart
4262	V = np.inner(Amat,V)
4263	V = -G2mth.prodQVQ(G2mth.invQ(Q),V)
4264	Qx = G2mth.AVdeg2Q(A[0],V)
4265	Qy = G2mth.AVdeg2Q(A[1],V)
4266	Q = G2mth.prodQQ(Q,Qx)
4267	Q = G2mth.prodQQ(Q,Qy)
4268	rbObj['Orient'][0] = Q
4269	SetRBOrienText()
4270
4271	def RenderBox():
4272	glEnable(GL_COLOR_MATERIAL)
4273	glLineWidth(2)
4274	glEnable(GL_BLEND)
4275	glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
4276	glEnable(GL_LINE_SMOOTH)
4277	glBegin(GL_LINES)
4278	for line,color in zip(uEdges,uColors):
4279	glColor3ubv(color)
4280	glVertex3fv(line[0])
4281	glVertex3fv(line[1])
4282	glEnd()
4283	glColor4ubv([0,0,0,0])
4284	glDisable(GL_LINE_SMOOTH)
4285	glDisable(GL_BLEND)
4286	glDisable(GL_COLOR_MATERIAL)
4287
4288	def RenderUnitVectors(x,y,z):
4289	xyz = np.array([x,y,z])
4290	glEnable(GL_COLOR_MATERIAL)
4291	glLineWidth(1)
4292	glPushMatrix()
4293	glTranslate(x,y,z)
4294	glScalef(1/cell[0],1/cell[1],1/cell[2])
4295	glBegin(GL_LINES)
4296	for line,color in zip(uEdges,uColors)[:3]:
4297	glColor3ubv(color)
4298	glVertex3fv(-line[1]/2.)
4299	glVertex3fv(line[1]/2.)
4300	glEnd()
4301	glPopMatrix()
4302	glColor4ubv([0,0,0,0])
4303	glDisable(GL_COLOR_MATERIAL)
4304
4305	def RenderSphere(x,y,z,radius,color):
4306	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
4307	glPushMatrix()
4308	glTranslate(x,y,z)
4309	glMultMatrixf(B4mat.T)
4310	q = gluNewQuadric()
4311	gluSphere(q,radius,20,10)
4312	glPopMatrix()
4313
4314	def RenderDots(XYZ,RC):
4315	glEnable(GL_COLOR_MATERIAL)
4316	XYZ = np.array(XYZ)
4317	glPushMatrix()
4318	for xyz,rc in zip(XYZ,RC):
4319	x,y,z = xyz
4320	r,c = rc
4321	glColor3ubv(c)
4322	glPointSize(r*50)
4323	glBegin(GL_POINTS)
4324	glVertex3fv(xyz)
4325	glEnd()
4326	glPopMatrix()
4327	glColor4ubv([0,0,0,0])
4328	glDisable(GL_COLOR_MATERIAL)
4329
4330	def RenderSmallSphere(x,y,z,radius,color):
4331	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
4332	glPushMatrix()
4333	glTranslate(x,y,z)
4334	glMultMatrixf(B4mat.T)
4335	q = gluNewQuadric()
4336	gluSphere(q,radius,4,2)
4337	glPopMatrix()
4338
4339	def RenderEllipsoid(x,y,z,ellipseProb,E,R4,color):
4340	s1,s2,s3 = E
4341	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
4342	glPushMatrix()
4343	glTranslate(x,y,z)
4344	glMultMatrixf(B4mat.T)
4345	glMultMatrixf(R4.T)
4346	glEnable(GL_NORMALIZE)
4347	glScale(s1,s2,s3)
4348	q