Context Navigation

source: trunk/GSASIIplot.py @ 1152

Last change on this file since 1152 was 1151, checked in by vondreele, 12 years ago
fix ring & arc masks
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 165.4 KB

Line
1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2013-11-25 20:01:08 +0000 (Mon, 25 Nov 2013) $
9	# $Author: vondreele $
10	# $Revision: 1151 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1151 2013-11-25 20:01:08Z 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: 1151 $")
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 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	self.camera = {}
91	sizer=wx.BoxSizer(wx.VERTICAL)
92	sizer.Add(self.canvas,1,wx.EXPAND)
93	self.SetSizer(sizer)
94
95	class G2Plot3D(wx.Panel):
96	'needs a doc string'
97	def __init__(self,parent,id=-1,dpi=None,**kwargs):
98	wx.Panel.__init__(self,parent,id=id,**kwargs)
99	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
100	self.canvas = Canvas(self,-1,self.figure)
101	self.toolbar = GSASIItoolbar(self.canvas)
102
103	self.toolbar.Realize()
104
105	sizer=wx.BoxSizer(wx.VERTICAL)
106	sizer.Add(self.canvas,1,wx.EXPAND)
107	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
108	self.SetSizer(sizer)
109
110	class G2PlotNoteBook(wx.Panel):
111	'create a tabbed window for plotting'
112	def __init__(self,parent,id=-1):
113	wx.Panel.__init__(self,parent,id=id)
114	#so one can't delete a plot page!!
115	self.nb = wx.aui.AuiNotebook(self, \
116	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
117	sizer = wx.BoxSizer()
118	sizer.Add(self.nb,1,wx.EXPAND)
119	self.SetSizer(sizer)
120	self.status = parent.CreateStatusBar()
121	self.status.SetFieldsCount(2)
122	self.status.SetStatusWidths([150,-1])
123	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
124	self.nb.Bind(wx.EVT_KEY_UP,self.OnNotebookKey)
125
126	self.plotList = []
127
128	def OnNotebookKey(self,event):
129	'''Called when a keystroke event gets picked up by the notebook window
130	rather the child. This is not expected, but somehow it does sometimes
131	on the Mac and perhaps Linux.
132
133	Assume that the page associated with the currently displayed tab
134	has a child, .canvas; give that child the focus and pass it the event.
135	'''
136	try:
137	Page = self.nb.GetPage(self.nb.GetSelection())
138	except ValueError: # occurs with no plot tabs
139	return
140	try:
141	Page.canvas.SetFocus()
142	wx.PostEvent(Page.canvas,event)
143	except AttributeError:
144	pass
145
146	def addMpl(self,name=""):
147	'Add a tabbed page with a matplotlib plot'
148	page = G2PlotMpl(self.nb)
149	self.nb.AddPage(page,name)
150
151	self.plotList.append(name)
152
153	return page.figure
154
155	def add3D(self,name=""):
156	'Add a tabbed page with a 3D plot'
157	page = G2Plot3D(self.nb)
158	self.nb.AddPage(page,name)
159
160	self.plotList.append(name)
161
162	return page.figure
163
164	def addOgl(self,name=""):
165	'Add a tabbed page with an openGL plot'
166	page = G2PlotOgl(self.nb)
167	self.nb.AddPage(page,name)
168
169	self.plotList.append(name)
170
171	return page.figure
172
173	def Delete(self,name):
174	'delete a tabbed page'
175	try:
176	item = self.plotList.index(name)
177	del self.plotList[item]
178	self.nb.DeletePage(item)
179	except ValueError: #no plot of this name - do nothing
180	return
181
182	def clear(self):
183	'clear all pages from plot window'
184	while self.nb.GetPageCount():
185	self.nb.DeletePage(0)
186	self.plotList = []
187	self.status.DestroyChildren()
188
189	def Rename(self,oldName,newName):
190	'rename a tab'
191	try:
192	item = self.plotList.index(oldName)
193	self.plotList[item] = newName
194	self.nb.SetPageText(item,newName)
195	except ValueError: #no plot of this name - do nothing
196	return
197
198	def OnPageChanged(self,event):
199	'respond to someone pressing a tab on the plot window'
200	if self.plotList:
201	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
202	self.status.DestroyChildren() #get rid of special stuff on status bar
203
204	class GSASIItoolbar(Toolbar):
205	'needs a doc string'
206	ON_MPL_HELP = wx.NewId()
207	ON_MPL_KEY = wx.NewId()
208	def __init__(self,plotCanvas):
209	Toolbar.__init__(self,plotCanvas)
210	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6
211	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN)
212	parent = self.GetParent()
213	key = os.path.join(os.path.split(__file__)[0],'key.ico')
214	self.AddSimpleTool(self.ON_MPL_KEY,_load_bitmap(key),'Key press','Select key press')
215	wx.EVT_TOOL(self,self.ON_MPL_KEY,self.OnKey)
216	help = os.path.join(os.path.split(__file__)[0],'help.ico')
217	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
218	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
219	def OnHelp(self,event):
220	'needs a doc string'
221	Page = self.GetParent().GetParent()
222	pageNo = Page.GetSelection()
223	bookmark = Page.GetPageText(pageNo)
224	bookmark = bookmark.strip(')').replace('(','_')
225	G2gd.ShowHelp(bookmark,self.TopLevelParent)
226	def OnKey(self,event):
227	'needs a doc string'
228	parent = self.GetParent()
229	if parent.Choice:
230	dlg = wx.SingleChoiceDialog(parent,'Select','Key press',list(parent.Choice))
231	if dlg.ShowModal() == wx.ID_OK:
232	sel = dlg.GetSelection()
233	event.key = parent.Choice[sel][0]
234	parent.keyPress(event)
235	dlg.Destroy()
236
237	################################################################################
238	##### PlotSngl
239	################################################################################
240
241	def PlotSngl(self,newPlot=False):
242	'''Single crystal structure factor plotting package - displays zone of reflections as rings proportional
243	to F, F**2, etc. as requested
244	'''
245	from matplotlib.patches import Circle,CirclePolygon
246	global HKL,HKLF
247
248	def OnSCMotion(event):
249	xpos = event.xdata
250	if xpos:
251	xpos = round(xpos) #avoid out of frame mouse position
252	ypos = round(event.ydata)
253	zpos = Data['Layer']
254	if '100' in Data['Zone']:
255	HKLtxt = '(%3d,%3d,%3d)'%(zpos,xpos,ypos)
256	elif '010' in Data['Zone']:
257	HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos)
258	elif '001' in Data['Zone']:
259	HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos)
260	Page.canvas.SetToolTipString(HKLtxt)
261	self.G2plotNB.status.SetFields(['HKL = '+HKLtxt,''])
262
263	def OnSCPick(event):
264	zpos = Data['Layer']
265	pos = event.artist.center
266	if '100' in Data['Zone']:
267	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1]))
268	hkl = np.array([zpos,pos[0],pos[1]])
269	elif '010' in Data['Zone']:
270	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1]))
271	hkl = np.array([pos[0],zpos,pos[1]])
272	elif '001' in Data['Zone']:
273	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos))
274	hkl = np.array([pos[0],pos[1],zpos])
275	h,k,l = hkl
276	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
277	if len(hklf):
278	Fosq,sig,Fcsq = hklf[0]
279	HKLtxt = '(%3d,%3d,%3d %.2f %.3f %.2f %.2f)'%(h,k,l,Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
280	self.G2plotNB.status.SetFields(['','HKL, Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt])
281
282	try:
283	plotNum = self.G2plotNB.plotList.index('Structure Factors')
284	Page = self.G2plotNB.nb.GetPage(plotNum)
285	if not newPlot:
286	Plot = Page.figure.gca() #get previous powder plot & get limits
287	xylim = Plot.get_xlim(),Plot.get_ylim()
288	Page.figure.clf()
289	Page.Choice = None
290	Plot = Page.figure.gca() #get a fresh plot after clf()
291	except ValueError:
292	Plot = self.G2plotNB.addMpl('Structure Factors').gca()
293	plotNum = self.G2plotNB.plotList.index('Structure Factors')
294	Page = self.G2plotNB.nb.GetPage(plotNum)
295	Page.canvas.mpl_connect('pick_event', OnSCPick)
296	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
297	Page.Choice = None
298	Page.SetFocus()
299
300	Plot.set_aspect(aspect='equal')
301	HKLref = self.PatternTree.GetItemPyData(self.Sngl)[1]['RefList']
302	Data = self.PatternTree.GetItemPyData(
303	G2gd.GetPatternTreeItemId(self,self.Sngl, 'HKL Plot Controls'))
304	Type = Data['Type']
305	scale = Data['Scale']
306	HKLmax = Data['HKLmax']
307	HKLmin = Data['HKLmin']
308	FosqMax = Data['FoMax']
309	FoMax = math.sqrt(FosqMax)
310	xlabel = ['k, h=','h, k=','h, l=']
311	ylabel = ['l','l','k']
312	zones = ['100','010','001']
313	pzone = [[1,2],[0,2],[0,1]]
314	izone = zones.index(Data['Zone'])
315	Plot.set_title(self.PatternTree.GetItemText(self.Sngl)[5:])
316	HKL = []
317	HKLF = []
318	time0 = time.time()
319	for refl in HKLref:
320	H = np.array(refl[:3])
321	Fosq,sig,Fcsq = refl[5:8]
322	HKL.append(H)
323	HKLF.append([Fosq,sig,Fcsq])
324	if H[izone] == Data['Layer']:
325	A = 0
326	B = 0
327	if Type == 'Fosq':
328	A = scale*Fosq/FosqMax
329	B = scale*Fcsq/FosqMax
330	C = abs(A-B)
331	elif Type == 'Fo':
332	A = scale*math.sqrt(max(0,Fosq))/FoMax
333	B = scale*math.sqrt(max(0,Fcsq))/FoMax
334	C = abs(A-B)
335	elif Type == '\|DFsq\|/sig':
336	if sig > 0.:
337	A = scale*(Fosq-Fcsq)/(sig)
338	B = 0
339	elif Type == '\|DFsq\|>sig':
340	if sig > 0.:
341	A = (Fosq-Fcsq)/sig
342	if abs(A) < 1.0: A = 0
343	A *= scale
344	B = 0
345	elif Type == '\|DFsq\|>3sig':
346	if sig > 0.:
347	A = (Fosq-Fcsq)/sig
348	if abs(A) < 3.0: A = 0
349	A *= scale
350	B = 0
351	xy = (H[pzone[izone][0]],H[pzone[izone][1]])
352	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
353	if A > 0.0:
354	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3))
355	else:
356	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w',picker=3))
357	else:
358	if A > 0.0 and A > B:
359	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3))
360	if B:
361	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
362	if A < B:
363	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3))
364	radius = C
365	if radius > 0:
366	if A > B:
367	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
368	else:
369	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
370	# print 'plot time: %.3f'%(time.time()-time0)
371	HKL = np.array(HKL,dtype=np.int)
372	HKLF = np.array(HKLF)
373	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
374	Plot.set_ylabel(ylabel[izone],fontsize=12)
375	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
376	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
377	Page.canvas.draw()
378	# if not newPlot:
379	# Page.toolbar.push_current()
380	# Plot.set_xlim(xylim[0])
381	# Plot.set_ylim(xylim[1])
382	# xylim = []
383	# Page.toolbar.push_current()
384	# Page.toolbar.draw()
385	# else:
386	# Page.canvas.draw()
387
388	################################################################################
389	##### PlotPatterns
390	################################################################################
391
392	def PlotPatterns(G2frame,newPlot=False):
393	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
394	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
395	plotting available.
396	'''
397	global HKL
398	global exclLines
399	def OnPlotKeyPress(event):
400	newPlot = False
401	if event.key == 'w':
402	if G2frame.Weight:
403	G2frame.Weight = False
404	else:
405	G2frame.Weight = True
406	G2frame.SinglePlot = True
407	newPlot = True
408	elif event.key == 'b':
409	if G2frame.SubBack:
410	G2frame.SubBack = False
411	else:
412	G2frame.SubBack = True
413	G2frame.SinglePlot = True
414	elif event.key == 'n':
415	if G2frame.Contour:
416	pass
417	else:
418	if G2frame.logPlot:
419	G2frame.logPlot = False
420	else:
421	G2frame.Offset[0] = 0
422	G2frame.logPlot = True
423	newPlot = True
424	elif event.key == 'u':
425	if G2frame.Contour:
426	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
427	elif G2frame.logPlot:
428	pass
429	elif G2frame.Offset[0] < 100.:
430	G2frame.Offset[0] += 1.
431	elif event.key == 'd':
432	if G2frame.Contour:
433	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
434	elif G2frame.logPlot:
435	pass
436	elif G2frame.Offset[0] > 0.:
437	G2frame.Offset[0] -= 1.
438	elif event.key == 'l':
439	G2frame.Offset[1] -= 1.
440	elif event.key == 'r':
441	G2frame.Offset[1] += 1.
442	elif event.key == 'o':
443	G2frame.Offset = [0,0]
444	elif event.key == 'c':
445	newPlot = True
446	if G2frame.Contour:
447	G2frame.Contour = False
448	else:
449	G2frame.Contour = True
450	G2frame.SinglePlot = False
451	G2frame.Offset = [0.,0.]
452	elif event.key == 'q':
453	newPlot = True
454	if G2frame.qPlot:
455	G2frame.qPlot = False
456	else:
457	G2frame.qPlot = True
458	elif event.key == 's':
459	if G2frame.Contour:
460	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
461	choice.sort()
462	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
463	if dlg.ShowModal() == wx.ID_OK:
464	sel = dlg.GetSelection()
465	G2frame.ContourColor = choice[sel]
466	else:
467	G2frame.ContourColor = 'Paired'
468	dlg.Destroy()
469	else:
470	if G2frame.SinglePlot:
471	G2frame.SinglePlot = False
472	else:
473	G2frame.SinglePlot = True
474	newPlot = True
475	elif event.key == '+':
476	if G2frame.PickId:
477	G2frame.PickId = False
478	elif event.key == 'i': #for smoothing contour plot
479	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
480	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
481	'mitchell','sinc','lanczos']
482	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
483	if dlg.ShowModal() == wx.ID_OK:
484	sel = dlg.GetSelection()
485	G2frame.Interpolate = choice[sel]
486	else:
487	G2frame.Interpolate = 'nearest'
488	dlg.Destroy()
489
490	PlotPatterns(G2frame,newPlot=newPlot)
491
492	def OnMotion(event):
493	xpos = event.xdata
494	if xpos: #avoid out of frame mouse position
495	ypos = event.ydata
496	Page.canvas.SetCursor(wx.CROSS_CURSOR)
497	try:
498	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
499	if 'C' in Parms['Type'][0]:
500	wave = G2mth.getWave(Parms)
501	if G2frame.qPlot:
502	try:
503	xpos = 2.0asind(xposwave/(4*math.pi))
504	except ValueError: #avoid bad value in asin beyond upper limit
505	pass
506	dsp = 0.0
507	if abs(xpos) > 0.: #avoid possible singularity at beam center
508	dsp = wave/(2.*sind(abs(xpos)/2.0))
509	if G2frame.Contour:
510	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f pattern ID =%5d'%(xpos,dsp,int(ypos)),1)
511	else:
512	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f Intensity =%9.1f'%(xpos,dsp,ypos),1)
513	else: #TOF neutrons
514	dsp = 0.0
515	difC = Parms['difC'][1]
516	dsp = xpos/difC #rough approx.!
517	if G2frame.Contour:
518	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f pattern ID =%5d'%(xpos,dsp,int(ypos)),1)
519	else:
520	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f Intensity =%9.1f'%(xpos,dsp,ypos),1)
521	if G2frame.itemPicked:
522	Page.canvas.SetToolTipString('%9.3f'%(xpos))
523	if G2frame.PickId:
524	found = []
525	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
526	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
527	if len(HKL):
528	view = Page.toolbar._views.forward()[0][:2]
529	wid = view[1]-view[0]
530	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
531	if len(found):
532	h,k,l = found[0][:3]
533	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
534	else:
535	Page.canvas.SetToolTipString('')
536
537	except TypeError:
538	G2frame.G2plotNB.status.SetStatusText('Select PWDR powder pattern first',1)
539
540	def OnPick(event):
541	if G2frame.itemPicked is not None: return
542	PatternId = G2frame.PatternId
543	try:
544	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
545	except TypeError:
546	return
547	if 'C' in Parms['Type'][0]:
548	wave = G2mth.getWave(Parms)
549	else:
550	difC = Parms['difC'][1]
551	PickId = G2frame.PickId
552	pick = event.artist
553	mouse = event.mouseevent
554	xpos = pick.get_xdata()
555	ypos = pick.get_ydata()
556	ind = event.ind
557	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
558	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
559	if ind.all() != [0]: #picked a data point
560	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
561	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1]) #what happens for a q-plot???
562	data.append(XY)
563	G2pdG.UpdatePeakGrid(G2frame,data)
564	PlotPatterns(G2frame)
565	else: #picked a peak list line
566	G2frame.itemPicked = pick
567	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
568	if ind.all() != [0]: #picked a data point
569	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
570	data = G2frame.PatternTree.GetItemPyData(LimitId)
571	if 'C' in Parms['Type'][0]: #CW data - TOF later in an elif
572	if G2frame.qPlot: #qplot - convert back to 2-theta
573	xy[0] = 2.0asind(xy[0]wave/(4*math.pi))
574	if G2frame.ifGetExclude:
575	excl = [0,0]
576	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
577	excl[1] = excl[0]+0.1
578	data.append(excl)
579	G2frame.ifGetExclude = False
580	else:
581	if mouse.button==1:
582	data[1][0] = min(xy[0],data[1][1])
583	if mouse.button==3:
584	data[1][1] = max(xy[0],data[1][0])
585	G2frame.PatternTree.SetItemPyData(LimitId,data)
586	G2pdG.UpdateLimitsGrid(G2frame,data)
587	wx.CallAfter(PlotPatterns,G2frame)
588	else: #picked a limit line
589	G2frame.itemPicked = pick
590	elif G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
591	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
592	G2frame.itemPicked = pick
593	pick = str(pick)
594
595	def OnRelease(event):
596	if G2frame.itemPicked is None: return
597	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
598	if 'C' in Parms['Type'][0]:
599	wave = G2mth.getWave(Parms)
600	else:
601	difC = Parms['difC'][1]
602	xpos = event.xdata
603	PickId = G2frame.PickId
604	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
605	lines = []
606	for line in G2frame.Lines:
607	lines.append(line.get_xdata()[0])
608	# print G2frame.itemPicked.get_xdata()
609	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
610	if lineNo in [0,1] or lineNo in exclLines:
611	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
612	data = G2frame.PatternTree.GetItemPyData(LimitId)
613	id = lineNo/2+1
614	id2 = lineNo%2
615	if G2frame.qPlot:
616	if 'C' in Parms['Type'][0]:
617	data[id][id2] = 2.0asind(wavexpos/(4*math.pi))
618	else:
619	data[id][id2] = 2math.piParms['difC'][1]/xpos
620	else:
621	data[id][id2] = xpos
622	if id > 1 and data[id][0] > data[id][1]:
623	data[id].reverse()
624	G2frame.PatternTree.SetItemPyData(LimitId,data)
625	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
626	G2pdG.UpdateLimitsGrid(G2frame,data)
627	else:
628	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
629	data = G2frame.PatternTree.GetItemPyData(PeakId)
630	if event.button == 3:
631	del data[lineNo-2]
632	else:
633	if G2frame.qPlot:
634	data[lineNo-2][0] = 2.0asind(wavexpos/(4*math.pi))
635	else:
636	data[lineNo-2][0] = xpos
637	G2frame.PatternTree.SetItemPyData(PeakId,data)
638	G2pdG.UpdatePeakGrid(G2frame,data)
639	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
640	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
641	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
642	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
643	if 'line' not in pick: #avoid data points, etc.
644	num = Phases.keys().index(pick)
645	if num:
646	G2frame.refDelt = -(event.ydata-G2frame.refOffset)/(num*Ymax)
647	else: #1st row of refl ticks
648	G2frame.refOffset = event.ydata
649	PlotPatterns(G2frame)
650	G2frame.itemPicked = None
651
652	xylim = []
653	try:
654	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
655	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
656	if not newPlot:
657	Plot = Page.figure.gca() #get previous powder plot & get limits
658	xylim = Plot.get_xlim(),Plot.get_ylim()
659	Page.figure.clf()
660	Plot = Page.figure.gca() #get a fresh plot after clf()
661	except ValueError:
662	newPlot = True
663	G2frame.Cmax = 1.0
664	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
665	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
666	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
667	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
668	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
669	Page.canvas.mpl_connect('pick_event', OnPick)
670	Page.canvas.mpl_connect('button_release_event', OnRelease)
671	Page.SetFocus()
672	G2frame.G2plotNB.status.DestroyChildren()
673	if G2frame.Contour:
674	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
675	'i: interpolation method','s: color scheme','c: contour off')
676	else:
677	if G2frame.logPlot:
678	Page.Choice = (' key press','n: log(I) off','l: offset left','r: offset right',
679	'c: contour on','q: toggle q plot','s: toggle single plot','+: no selection')
680	else:
681	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
682	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
683	'q: toggle q plot','s: toggle single plot','w: toggle divide by sig','+: no selection')
684	Page.keyPress = OnPlotKeyPress
685
686	PickId = G2frame.PickId
687	PatternId = G2frame.PatternId
688	colors=['b','g','r','c','m','k']
689	Lines = []
690	exclLines = []
691	if G2frame.SinglePlot:
692	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
693	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
694	PlotList = [Pattern,]
695	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
696	G2frame.PatternId, 'Instrument Parameters'))
697	ParmList = [Parms,]
698	Title = Pattern[-1]
699	else:
700	Title = os.path.split(G2frame.GSASprojectfile)[1]
701	PlotList = []
702	ParmList = []
703	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
704	while item:
705	if 'PWDR' in G2frame.PatternTree.GetItemText(item):
706	Pattern = G2frame.PatternTree.GetItemPyData(item)
707	if len(Pattern) < 3: # put name on end if needed
708	Pattern.append(G2frame.PatternTree.GetItemText(item))
709	PlotList.append(Pattern)
710	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
711	item,'Instrument Parameters'))[0])
712	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
713	lenX = 0
714	if PickId:
715	if G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
716	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
717	HKL = []
718	if Phases:
719	try:
720	for peak in Phases[G2frame.RefList]['RefList']:
721	HKL.append(peak[:6])
722	except TypeError:
723	for peak in Phases[G2frame.RefList]:
724	HKL.append(peak[:6])
725	HKL = np.array(HKL)
726	else:
727	HKL = np.array(G2frame.HKL)
728	Ymax = None
729	for Pattern in PlotList:
730	xye = Pattern[1]
731	if xye[1] is None: continue
732	if Ymax is None: Ymax = max(xye[1])
733	Ymax = max(Ymax,max(xye[1]))
734	if Ymax is None: return # nothing to plot
735	offset = G2frame.Offset[0]*Ymax/100.0
736	if G2frame.logPlot:
737	Title = 'log('+Title+')'
738	Plot.set_title(Title)
739	if G2frame.qPlot:
740	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
741	else:
742	if 'C' in ParmList[0]['Type'][0]:
743	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
744	else:
745	Plot.set_xlabel(r'TOF, $\mathsf{\mu}$s',fontsize=14)
746	if G2frame.Weight:
747	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=14)
748	else:
749	if 'C' in ParmList[0]['Type'][0]:
750	Plot.set_ylabel('Intensity',fontsize=14)
751	else:
752	Plot.set_ylabel('Normalized intensity',fontsize=14)
753	if G2frame.Contour:
754	ContourZ = []
755	ContourY = []
756	Nseq = 0
757	if len(PlotList) < 2:
758	G2frame.Contour = False
759	for N,Pattern in enumerate(PlotList):
760	Parms = ParmList[N]
761	if 'C' in Parms['Type'][0]:
762	wave = G2mth.getWave(Parms)
763	else:
764	difC = Parms['difC'][1]
765	ifpicked = False
766	LimitId = 0
767	if Pattern[1] is None: continue # skip over uncomputed simulations
768	xye = ma.array(ma.getdata(Pattern[1]))
769	if PickId:
770	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
771	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
772	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
773	excls = limits[2:]
774	for excl in excls:
775	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
776	if G2frame.qPlot:
777	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
778	if 'C' in Parms['Type'][0]:
779	X = 4np.pinpsind((xye[0]-Parms['Zero'][1])/2.0)/wave
780	else:
781	X = 2np.piParms['difC'][1]/(xye[0]-Parms['Zero'][1])
782	else:
783	X = xye[0]-Parms['Zero'][1]
784	if not lenX:
785	lenX = len(X)
786	Y = xye[1]+offset*N
787	if LimitId:
788	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
789	if G2frame.qPlot:
790	if 'C' in Parms['Type'][0]:
791	limits = 4np.pinpsind(limits/2.0)/wave
792	else:
793	limits = 2np.pidifC/limits
794	Lines.append(Plot.axvline(limits[1][0],color='g',dashes=(5,5),picker=3.))
795	Lines.append(Plot.axvline(limits[1][1],color='r',dashes=(5,5),picker=3.))
796	for i,item in enumerate(limits[2:]):
797	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
798	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
799	exclLines += [2i+2,2i+3]
800	if G2frame.Contour:
801
802	if lenX == len(X):
803	ContourY.append(N)
804	ContourZ.append(Y)
805	ContourX = X
806	Nseq += 1
807	Plot.set_ylabel('Data sequence',fontsize=12)
808	else:
809	X += G2frame.Offset[1].005N
810	Xum = ma.getdata(X)
811	if ifpicked:
812	Z = xye[3]+offset*N
813	W = xye[4]+offset*N
814	D = xye[5]-Ymax*G2frame.delOffset
815	if G2frame.logPlot:
816	Plot.semilogy(X,Y,colors[N%6]+'+',picker=3.,clip_on=False,nonposy='mask')
817	Plot.semilogy(X,Z,colors[(N+1)%6],picker=False,nonposy='mask')
818	Plot.semilogy(X,W,colors[(N+2)%6],picker=False,nonposy='mask')
819	elif G2frame.Weight:
820	DY = xye[1]*np.sqrt(xye[2])
821	DYmax = max(DY)
822	DZ = xye[3]*np.sqrt(xye[2])
823	DS = xye[5]np.sqrt(xye[2])-DYmaxG2frame.delOffset
824	Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False)
825	Plot.plot(X,DZ,colors[(N+1)%6],picker=False)
826	Plot.plot(X,DS,colors[(N+3)%6],picker=False)
827	Plot.axhline(0.,color=wx.BLACK)
828	else:
829	if G2frame.SubBack:
830	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=3.,clip_on=False)
831	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False)
832	else:
833	Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False)
834	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
835	Plot.plot(X,W,colors[(N+2)%6],picker=False)
836	Plot.plot(X,D,colors[(N+3)%6],picker=False)
837	Plot.axhline(0.,color=wx.BLACK)
838	Page.canvas.SetToolTipString('')
839	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
840	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
841	Page.canvas.SetToolTipString(tip)
842	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
843	for item in data:
844	if G2frame.qPlot:
845	if 'C' in Parms['Type'][0]:
846	Lines.append(Plot.axvline(4math.pisind(item[0]/2.)/wave,color=colors[N%6],picker=2.))
847	else:
848	Lines.append(Plot.axvline(2math.pidifC/item[0],color=colors[N%6],picker=2.))
849	else:
850	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
851	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
852	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
853	Page.canvas.SetToolTipString(tip)
854	data = G2frame.LimitsTable.GetData()
855	else:
856	if G2frame.logPlot:
857	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='clip')
858	else:
859	Plot.plot(X,Y,colors[N%6],picker=False)
860	if PickId and not G2frame.Contour:
861	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
862	if 'C' in Parms['Type'][0]:
863	wave = G2mth.getWave(Parms)
864	else:
865	difC = Parms['difC'][1]
866	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
867	peaks = np.array((G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))))
868	for peak in peaks:
869	if G2frame.qPlot:
870	Plot.axvline(4np.pisind(peak[0]/2.0)/wave,color='b')
871	else:
872	Plot.axvline(peak[0],color='b')
873	for hkl in G2frame.HKL:
874	if G2frame.qPlot:
875	Plot.axvline(4np.pisind(hkl[5]/2.0)/wave,color='r',dashes=(5,5))
876	else:
877	Plot.axvline(hkl[5],color='r',dashes=(5,5))
878	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
879	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
880	refColors=['b','r','c','g','m','k']
881	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
882	for pId,phase in enumerate(Phases):
883	try: #patch for old style reflection lists
884	peaks = Phases[phase]['RefList']
885	except TypeError:
886	peaks = Phases[phase]
887	if not len(peaks):
888	continue
889	peak = np.array([[peak[4],peak[5]] for peak in peaks])
890	pos = G2frame.refOffset-pIdYmaxG2frame.refDelt*np.ones_like(peak)
891	if G2frame.qPlot:
892	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
893	else:
894	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
895	if len(Phases):
896	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
897	if handles:
898	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
899
900	if G2frame.Contour:
901	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
902	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
903	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
904	Page.figure.colorbar(Img)
905	else:
906	G2frame.Lines = Lines
907	if not newPlot:
908	Page.toolbar.push_current()
909	Plot.set_xlim(xylim[0])
910	Plot.set_ylim(xylim[1])
911	xylim = []
912	Page.toolbar.push_current()
913	Page.toolbar.draw()
914	else:
915	Page.canvas.draw()
916	# G2frame.Pwdr = True
917
918	################################################################################
919	##### PlotDeltSig
920	################################################################################
921
922	def PlotDeltSig(G2frame,kind):
923	'needs a doc string'
924	try:
925	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
926	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
927	Page.figure.clf()
928	Plot = Page.figure.gca() #get a fresh plot after clf()
929	except ValueError:
930	newPlot = True
931	G2frame.Cmax = 1.0
932	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
933	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
934	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
935	Page.Choice = None
936	PatternId = G2frame.PatternId
937	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
938	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
939	wtFactor = Pattern[0]['wtFactor']
940	if kind == 'PWDR':
941	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
942	xye = np.array(Pattern[1])
943	xmin = np.searchsorted(xye[0],limits[0])
944	xmax = np.searchsorted(xye[0],limits[1])
945	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
946	elif kind == 'HKLF':
947	refl = Pattern[1]
948	DS = []
949	for ref in refl:
950	if ref[6] > 0.:
951	DS.append((ref[5]-ref[7])/ref[6])
952	Page.SetFocus()
953	G2frame.G2plotNB.status.DestroyChildren()
954	DS.sort()
955	EDS = np.zeros_like(DS)
956	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
957	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
958	T = np.sqrt(np.log(1.0/DX**2))
959	top = 2.515517+0.802853T+0.010328T**2
960	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
961	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
962	low1 = np.searchsorted(EDS,-1.)
963	hi1 = np.searchsorted(EDS,1.)
964	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
965	frac = 100.*(hi1-low1)/len(DS)
966	G2frame.G2plotNB.status.SetStatusText( \
967	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
968	Plot.set_title('Normal probability for '+Pattern[-1])
969	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
970	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
971	Plot.plot(EDS,DS,'r+',label='result')
972	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
973	Plot.legend(loc='upper left')
974	np.seterr(invalid='warn')
975	Page.canvas.draw()
976
977	################################################################################
978	##### PlotISFG
979	################################################################################
980
981	def PlotISFG(G2frame,newPlot=False,type=''):
982	''' PLotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
983	or multiple plots with waterfall and contour plots as options
984	'''
985	if not type:
986	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
987	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
988	return
989	superMinusOne = unichr(0xaf)+unichr(0xb9)
990
991	def OnPlotKeyPress(event):
992	newPlot = False
993	if event.key == 'u':
994	if G2frame.Contour:
995	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
996	elif G2frame.Offset[0] < 100.:
997	G2frame.Offset[0] += 1.
998	elif event.key == 'd':
999	if G2frame.Contour:
1000	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1001	elif G2frame.Offset[0] > 0.:
1002	G2frame.Offset[0] -= 1.
1003	elif event.key == 'l':
1004	G2frame.Offset[1] -= 1.
1005	elif event.key == 'r':
1006	G2frame.Offset[1] += 1.
1007	elif event.key == 'o':
1008	G2frame.Offset = [0,0]
1009	elif event.key == 'c':
1010	newPlot = True
1011	if G2frame.Contour:
1012	G2frame.Contour = False
1013	else:
1014	G2frame.Contour = True
1015	G2frame.SinglePlot = False
1016	G2frame.Offset = [0.,0.]
1017	elif event.key == 's':
1018	if G2frame.Contour:
1019	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1020	choice.sort()
1021	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1022	if dlg.ShowModal() == wx.ID_OK:
1023	sel = dlg.GetSelection()
1024	G2frame.ContourColor = choice[sel]
1025	else:
1026	G2frame.ContourColor = 'Paired'
1027	dlg.Destroy()
1028	else:
1029	if G2frame.SinglePlot:
1030	G2frame.SinglePlot = False
1031	else:
1032	G2frame.SinglePlot = True
1033	elif event.key == 'i': #for smoothing contour plot
1034	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1035	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1036	'mitchell','sinc','lanczos']
1037	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1038	if dlg.ShowModal() == wx.ID_OK:
1039	sel = dlg.GetSelection()
1040	G2frame.Interpolate = choice[sel]
1041	else:
1042	G2frame.Interpolate = 'nearest'
1043	dlg.Destroy()
1044	elif event.key == 't' and not G2frame.Contour:
1045	if G2frame.Legend:
1046	G2frame.Legend = False
1047	else:
1048	G2frame.Legend = True
1049	PlotISFG(G2frame,newPlot=newPlot,type=type)
1050
1051	def OnKeyBox(event):
1052	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
1053	event.key = cb.GetValue()[0]
1054	cb.SetValue(' key press')
1055	wx.CallAfter(OnPlotKeyPress,event)
1056	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
1057
1058	def OnMotion(event):
1059	xpos = event.xdata
1060	if xpos: #avoid out of frame mouse position
1061	ypos = event.ydata
1062	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1063	try:
1064	if G2frame.Contour:
1065	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
1066	else:
1067	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
1068	except TypeError:
1069	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
1070
1071	xylim = []
1072	try:
1073	plotNum = G2frame.G2plotNB.plotList.index(type)
1074	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1075	if not newPlot:
1076	Plot = Page.figure.gca() #get previous plot & get limits
1077	xylim = Plot.get_xlim(),Plot.get_ylim()
1078	Page.figure.clf()
1079	Plot = Page.figure.gca()
1080	except ValueError:
1081	newPlot = True
1082	G2frame.Cmax = 1.0
1083	Plot = G2frame.G2plotNB.addMpl(type).gca()
1084	plotNum = G2frame.G2plotNB.plotList.index(type)
1085	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1086	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1087	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1088
1089	Page.SetFocus()
1090	G2frame.G2plotNB.status.DestroyChildren()
1091	if G2frame.Contour:
1092	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
1093	'i: interpolation method','s: color scheme','c: contour off')
1094	else:
1095	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
1096	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
1097	Page.keyPress = OnPlotKeyPress
1098	PatternId = G2frame.PatternId
1099	PickId = G2frame.PickId
1100	Plot.set_title(type)
1101	if type == 'G(R)':
1102	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
1103	else:
1104	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
1105	Plot.set_ylabel(r''+type,fontsize=14)
1106	colors=['b','g','r','c','m','k']
1107	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
1108	Pattern = []
1109	if G2frame.SinglePlot:
1110	name = G2frame.PatternTree.GetItemText(PatternId)
1111	name = type+name[4:]
1112	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
1113	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1114	if Pattern:
1115	Pattern.append(name)
1116	PlotList = [Pattern,]
1117	else:
1118	PlotList = []
1119	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1120	while item:
1121	if 'PDF' in G2frame.PatternTree.GetItemText(item):
1122	name = type+G2frame.PatternTree.GetItemText(item)[4:]
1123	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
1124	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1125	if Pattern:
1126	Pattern.append(name)
1127	PlotList.append(Pattern)
1128	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1129	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
1130	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
1131	Xb = [0.,10.]
1132	Yb = [0.,-40.np.pinumbDen]
1133	Ymax = 1.0
1134	lenX = 0
1135	for Pattern in PlotList:
1136	xye = Pattern[1]
1137	Ymax = max(Ymax,max(xye[1]))
1138	offset = G2frame.Offset[0]*Ymax/100.0
1139	if G2frame.Contour:
1140	ContourZ = []
1141	ContourY = []
1142	Nseq = 0
1143	for N,Pattern in enumerate(PlotList):
1144	xye = Pattern[1]
1145	if PickId:
1146	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1147	X = xye[0]
1148	if not lenX:
1149	lenX = len(X)
1150	Y = xye[1]+offset*N
1151	if G2frame.Contour:
1152	if lenX == len(X):
1153	ContourY.append(N)
1154	ContourZ.append(Y)
1155	ContourX = X
1156	Nseq += 1
1157	Plot.set_ylabel('Data sequence',fontsize=12)
1158	else:
1159	X = xye[0]+G2frame.Offset[1].005N
1160	if ifpicked:
1161	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1162	Page.canvas.SetToolTipString('')
1163	else:
1164	if G2frame.Legend:
1165	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
1166	else:
1167	Plot.plot(X,Y,colors[N%6],picker=False)
1168	if type == 'G(R)':
1169	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
1170	elif type == 'F(Q)':
1171	Plot.axhline(0.,color=wx.BLACK)
1172	elif type == 'S(Q)':
1173	Plot.axhline(1.,color=wx.BLACK)
1174	if G2frame.Contour:
1175	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1176	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1177	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1178	Page.figure.colorbar(Img)
1179	elif G2frame.Legend:
1180	Plot.legend(loc='best')
1181	if not newPlot:
1182	Page.toolbar.push_current()
1183	Plot.set_xlim(xylim[0])
1184	Plot.set_ylim(xylim[1])
1185	xylim = []
1186	Page.toolbar.push_current()
1187	Page.toolbar.draw()
1188	else:
1189	Page.canvas.draw()
1190
1191	################################################################################
1192	##### PlotXY
1193	################################################################################
1194
1195	def PlotXY(G2frame,XY,newPlot=False,type=''):
1196	'''simple plot of xy data, used for diagnostic purposes
1197	'''
1198	def OnMotion(event):
1199	xpos = event.xdata
1200	if xpos: #avoid out of frame mouse position
1201	ypos = event.ydata
1202	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1203	try:
1204	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,type,ypos),1)
1205	except TypeError:
1206	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
1207
1208	try:
1209	plotNum = G2frame.G2plotNB.plotList.index(type)
1210	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1211	if not newPlot:
1212	Plot = Page.figure.gca()
1213	xylim = Plot.get_xlim(),Plot.get_ylim()
1214	Page.figure.clf()
1215	Plot = Page.figure.gca()
1216	except ValueError:
1217	newPlot = True
1218	Plot = G2frame.G2plotNB.addMpl(type).gca()
1219	plotNum = G2frame.G2plotNB.plotList.index(type)
1220	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1221	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1222
1223	Page.Choice = None
1224	Page.SetFocus()
1225	G2frame.G2plotNB.status.DestroyChildren()
1226	Plot.set_title(type)
1227	Plot.set_xlabel(r'X',fontsize=14)
1228	Plot.set_ylabel(r''+type,fontsize=14)
1229	colors=['b','g','r','c','m','k']
1230	Ymax = 1.0
1231	lenX = 0
1232	X,Y = XY[:2]
1233	Ymax = max(Ymax,max(Y))
1234	Plot.plot(X,Y,'k',picker=False)
1235	if not newPlot:
1236	Page.toolbar.push_current()
1237	Plot.set_xlim(xylim[0])
1238	Plot.set_ylim(xylim[1])
1239	xylim = []
1240	Page.toolbar.push_current()
1241	Page.toolbar.draw()
1242	else:
1243	Page.canvas.draw()
1244
1245	################################################################################
1246	##### PlotPowderLines
1247	################################################################################
1248
1249	def PlotPowderLines(G2frame):
1250	''' plotting of powder lines (i.e. no powder pattern) as sticks
1251	'''
1252	global HKL
1253
1254	def OnMotion(event):
1255	xpos = event.xdata
1256	if xpos: #avoid out of frame mouse position
1257	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1258	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
1259	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
1260	found = []
1261	if len(HKL):
1262	view = Page.toolbar._views.forward()[0][:2]
1263	wid = view[1]-view[0]
1264	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
1265	if len(found):
1266	h,k,l = found[0][:3]
1267	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1268	else:
1269	Page.canvas.SetToolTipString('')
1270
1271	try:
1272	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
1273	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1274	Page.figure.clf()
1275	Plot = Page.figure.gca()
1276	except ValueError:
1277	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
1278	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
1279	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1280	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1281
1282	Page.Choice = None
1283	Page.SetFocus()
1284	Plot.set_title('Powder Pattern Lines')
1285	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
1286	PickId = G2frame.PickId
1287	PatternId = G2frame.PatternId
1288	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1289	for peak in peaks:
1290	Plot.axvline(peak[0],color='b')
1291	HKL = np.array(G2frame.HKL)
1292	for hkl in G2frame.HKL:
1293	Plot.axvline(hkl[5],color='r',dashes=(5,5))
1294	xmin = peaks[0][0]
1295	xmax = peaks[-1][0]
1296	delt = xmax-xmin
1297	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
1298	Plot.set_xlim(xlim)
1299	Page.canvas.draw()
1300	Page.toolbar.push_current()
1301
1302	################################################################################
1303	##### PlotPeakWidths
1304	################################################################################
1305
1306	def PlotPeakWidths(G2frame):
1307	''' Plotting of instrument broadening terms as function of 2-theta
1308	Seen when "Instrument Parameters" chosen from powder pattern data tree
1309	'''
1310	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
1311	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
1312	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.)
1313	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
1314	PatternId = G2frame.PatternId
1315	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1316	if limitID:
1317	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
1318	else:
1319	return
1320	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
1321	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1322	if 'C' in Parms['Type'][0]:
1323	lam = G2mth.getWave(Parms)
1324	else:
1325	difC = Parms['difC'][0]
1326	peakID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
1327	if peakID:
1328	peaks = G2frame.PatternTree.GetItemPyData(peakID)
1329	else:
1330	peaks = []
1331
1332	try:
1333	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
1334	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1335	Page.figure.clf()
1336	Plot = Page.figure.gca()
1337	except ValueError:
1338	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
1339	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
1340	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1341	Page.Choice = None
1342	Page.SetFocus()
1343
1344	Page.canvas.SetToolTipString('')
1345	colors=['b','g','r','c','m','k']
1346	X = []
1347	Y = []
1348	Z = []
1349	W = []
1350	if 'C' in Parms['Type'][0]:
1351	Plot.set_title('Instrument and sample peak widths')
1352	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
1353	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
1354	try:
1355	Xmin,Xmax = limits[1]
1356	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
1357	Q = 4.np.pinpsind(X/2.)/lam
1358	Z = np.ones_like(X)
1359	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
1360	s = 1.17741np.sqrt(data[4])np.pi/18000.
1361	g = data[6]*np.pi/18000.
1362	G = G2pwd.getgamFW(g,s)
1363	Y = s/nptand(X/2.)
1364	Z = g/nptand(X/2.)
1365	W = G/nptand(X/2.)
1366	Plot.plot(Q,Y,color='r',label='Gaussian')
1367	Plot.plot(Q,Z,color='g',label='Lorentzian')
1368	Plot.plot(Q,W,color='b',label='G+L')
1369
1370	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
1371	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
1372	gf = fit[6]*np.pi/18000.
1373	Gf = G2pwd.getgamFW(gf,sf)
1374	Yf = sf/nptand(X/2.)
1375	Zf = gf/nptand(X/2.)
1376	Wf = Gf/nptand(X/2.)
1377	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
1378	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
1379	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
1380
1381	X = []
1382	Y = []
1383	Z = []
1384	W = []
1385	V = []
1386	for peak in peaks:
1387	X.append(4.0math.pisind(peak[0]/2.0)/lam)
1388	try:
1389	s = 1.17741math.sqrt(peak[4])math.pi/18000.
1390	except ValueError:
1391	s = 0.01
1392	g = peak[6]*math.pi/18000.
1393	G = G2pwd.getgamFW(g,s)
1394	Y.append(s/tand(peak[0]/2.))
1395	Z.append(g/tand(peak[0]/2.))
1396	W.append(G/tand(peak[0]/2.))
1397	if len(peaks):
1398	Plot.plot(X,Y,'+',color='r',label='G peak')
1399	Plot.plot(X,Z,'+',color='g',label='L peak')
1400	Plot.plot(X,W,'+',color='b',label='G+L peak')
1401	Plot.legend(loc='best')
1402	Page.canvas.draw()
1403	except ValueError:
1404	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
1405	'%.3f'%(2*theta)
1406	G2frame.G2plotNB.Delete('Peak Widths')
1407	else:
1408	Plot.set_title('Instrument and sample peak coefficients')
1409	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
1410	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
1411	Xmin,Xmax = limits[1]
1412	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
1413	Z = np.ones_like(T)
1414	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
1415	ds = T/difC
1416	Q = 2.*np.pi/ds
1417	A = data[4]
1418	B = data[6]
1419	S = 1.17741*np.sqrt(data[8])/T
1420	G = data[10]/T
1421	Plot.plot(Q,A,color='r',label='Alpha')
1422	Plot.plot(Q,B,color='g',label='Beta')
1423	Plot.plot(Q,S,color='b',label='Gaussian')
1424	Plot.plot(Q,G,color='m',label='Lorentzian')
1425
1426	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
1427	ds = T/difC
1428	Q = 2.*np.pi/ds
1429	Af = fit[4]
1430	Bf = fit[6]
1431	Sf = 1.17741*np.sqrt(fit[8])/T
1432	Gf = fit[10]/T
1433	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
1434	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
1435	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
1436	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
1437
1438	T = []
1439	A = []
1440	B = []
1441	S = []
1442	G = []
1443	W = []
1444	Q = []
1445	V = []
1446	for peak in peaks:
1447	T.append(peak[0])
1448	A.append(peak[4])
1449	B.append(peak[6])
1450	Q.append(2.np.pidifC/peak[0])
1451	S.append(1.17741*np.sqrt(peak[8])/peak[0])
1452	G.append(peak[10]/peak[0])
1453
1454
1455	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
1456	Plot.plot(Q,B,'+',color='g',label='Beta peak')
1457	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
1458	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
1459	Plot.legend(loc='best')
1460	Page.canvas.draw()
1461
1462
1463	################################################################################
1464	##### PlotSizeStrainPO
1465	################################################################################
1466
1467	def PlotSizeStrainPO(G2frame,data,Start=False):
1468	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
1469	'''
1470
1471	PatternId = G2frame.PatternId
1472	generalData = data['General']
1473	SGData = generalData['SGData']
1474	SGLaue = SGData['SGLaue']
1475	if Start: #initialize the spherical harmonics qlmn arrays
1476	ptx.pyqlmninit()
1477	Start = False
1478	# MuStrKeys = G2spc.MustrainNames(SGData)
1479	cell = generalData['Cell'][1:]
1480	A,B = G2lat.cell2AB(cell[:6])
1481	Vol = cell[6]
1482	useList = data['Histograms']
1483	phase = generalData['Name']
1484	plotType = generalData['Data plot type']
1485	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
1486	for ptype in plotDict:
1487	G2frame.G2plotNB.Delete(ptype)
1488	if plotType in ['None']:
1489	return
1490
1491	for item in useList:
1492	if useList[item]['Show']:
1493	break
1494	else:
1495	return #nothing to show!!
1496
1497	numPlots = len(useList)
1498
1499	if plotType in ['Mustrain','Size']:
1500	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
1501	else:
1502	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
1503	plotNum = G2frame.G2plotNB.plotList.index(plotType)
1504	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1505	Page.Choice = None
1506	Page.SetFocus()
1507	G2frame.G2plotNB.status.SetStatusText('',1)
1508	if not Page.IsShown():
1509	Page.Show()
1510
1511	for item in useList:
1512	if useList[item]['Show']:
1513	PHI = np.linspace(0.,360.,30,True)
1514	PSI = np.linspace(0.,180.,30,True)
1515	X = np.outer(npsind(PHI),npsind(PSI))
1516	Y = np.outer(npcosd(PHI),npsind(PSI))
1517	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
1518	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
1519	coeff = useList[item][plotDict[plotType]]
1520	except KeyError:
1521	break
1522	if plotType in ['Mustrain','Size']:
1523	if coeff[0] == 'isotropic':
1524	X *= coeff[1][0]
1525	Y *= coeff[1][0]
1526	Z *= coeff[1][0]
1527	elif coeff[0] == 'uniaxial':
1528
1529	def uniaxCalc(xyz,iso,aniso,axes):
1530	Z = np.array(axes)
1531	cp = abs(np.dot(xyz,Z))
1532	sp = np.sqrt(1.-cp**2)
1533	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
1534	return R*xyz
1535
1536	iso,aniso = coeff[1][:2]
1537	axes = np.inner(A,np.array(coeff[3]))
1538	axes /= nl.norm(axes)
1539	Shkl = np.array(coeff[1])
1540	XYZ = np.dstack((X,Y,Z))
1541	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
1542	X,Y,Z = np.dsplit(XYZ,3)
1543	X = X[:,:,0]
1544	Y = Y[:,:,0]
1545	Z = Z[:,:,0]
1546
1547	elif coeff[0] == 'ellipsoidal':
1548
1549	def ellipseCalc(xyz,E,R):
1550	XYZ = xyz*E.T
1551	return np.inner(XYZ.T,R)
1552
1553	S6 = coeff[4]
1554	Sij = G2lat.U6toUij(S6)
1555	E,R = nl.eigh(Sij)
1556	XYZ = np.dstack((X,Y,Z))
1557	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
1558	X,Y,Z = np.dsplit(XYZ,3)
1559	X = X[:,:,0]
1560	Y = Y[:,:,0]
1561	Z = Z[:,:,0]
1562
1563	elif coeff[0] == 'generalized':
1564
1565	def genMustrain(xyz,SGData,A,Shkl):
1566	uvw = np.inner(A.T,xyz)
1567	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
1568	sum = np.sum(np.multiply(Shkl,Strm))
1569	sum = np.where(sum > 0.01,sum,0.01)
1570	sum = np.sqrt(sum)*math.pi/.18 #centidegrees to radians!
1571	return sum*xyz
1572
1573	Shkl = np.array(coeff[4])
1574	if np.any(Shkl):
1575	XYZ = np.dstack((X,Y,Z))
1576	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
1577	X,Y,Z = np.dsplit(XYZ,3)
1578	X = X[:,:,0]
1579	Y = Y[:,:,0]
1580	Z = Z[:,:,0]
1581
1582	if np.any(X) and np.any(Y) and np.any(Z):
1583	errFlags = np.seterr(all='ignore')
1584	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
1585	np.seterr(all='ignore')
1586	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
1587	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
1588	Plot.set_xlim3d(XYZlim)
1589	Plot.set_ylim3d(XYZlim)
1590	Plot.set_zlim3d(XYZlim)
1591	Plot.set_aspect('equal')
1592	if plotType == 'Size':
1593	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
1594	Plot.set_xlabel(r'X, $\mu$m')
1595	Plot.set_ylabel(r'Y, $\mu$m')
1596	Plot.set_zlabel(r'Z, $\mu$m')
1597	else:
1598	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
1599	Plot.set_xlabel(r'X, $\mu$strain')
1600	Plot.set_ylabel(r'Y, $\mu$strain')
1601	Plot.set_zlabel(r'Z, $\mu$strain')
1602	else:
1603	h,k,l = generalData['POhkl']
1604	if coeff[0] == 'MD':
1605	print 'March-Dollase preferred orientation plot'
1606
1607	else:
1608	PH = np.array(generalData['POhkl'])
1609	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
1610	SHCoef = {}
1611	for item in coeff[5]:
1612	L,N = eval(item.strip('C'))
1613	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
1614	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
1615	X = np.linspace(0,90.0,26)
1616	Y = G2lat.polfcal(ODFln,'0',X,0.0)
1617	Plot.plot(X,Y,color='k',label=str(PH))
1618	Plot.legend(loc='best')
1619	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase)
1620	Plot.set_xlabel(r'$\psi$',fontsize=16)
1621	Plot.set_ylabel('MRD',fontsize=14)
1622	Page.canvas.draw()
1623
1624	################################################################################
1625	##### PlotTexture
1626	################################################################################
1627
1628	def PlotTexture(G2frame,data,Start=False):
1629	'''Pole figure, inverse pole figure, 3D pole distribution and 3D inverse pole distribution
1630	plotting.
1631	dict generalData contains all phase info needed which is in data
1632	'''
1633
1634	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
1635	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
1636	PatternId = G2frame.PatternId
1637	generalData = data['General']
1638	SGData = generalData['SGData']
1639	textureData = generalData['SH Texture']
1640	G2frame.G2plotNB.Delete('Texture')
1641	if not textureData['Order']:
1642	return #no plot!!
1643	SHData = generalData['SH Texture']
1644	SHCoef = SHData['SH Coeff'][1]
1645	cell = generalData['Cell'][1:7]
1646	Amat,Bmat = G2lat.cell2AB(cell)
1647	sq2 = 1.0/math.sqrt(2.0)
1648
1649	def rp2xyz(r,p):
1650	z = npcosd(r)
1651	xy = np.sqrt(1.-z**2)
1652	return xynpsind(p),xynpcosd(p),z
1653
1654	def OnMotion(event):
1655	SHData = data['General']['SH Texture']
1656	if event.xdata and event.ydata: #avoid out of frame errors
1657	xpos = event.xdata
1658	ypos = event.ydata
1659	if 'Inverse' in SHData['PlotType']:
1660	r = xpos2+ypos2
1661	if r <= 1.0:
1662	if 'equal' in G2frame.Projection:
1663	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
1664	else:
1665	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
1666	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
1667	xyz = np.inner(Amat.T,np.array([rp2xyz(r,p)]))
1668	y,x,z = list(xyz/np.max(np.abs(xyz)))
1669
1670	G2frame.G2plotNB.status.SetFields(['',
1671	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
1672
1673	elif 'Axial' in SHData['PlotType']:
1674	pass
1675
1676	else: #ordinary pole figure
1677	z = xpos2+ypos2
1678	if z <= 1.0:
1679	z = np.sqrt(z)
1680	if 'equal' in G2frame.Projection:
1681	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
1682	else:
1683	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
1684	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
1685	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
1686
1687	try:
1688	plotNum = G2frame.G2plotNB.plotList.index('Texture')
1689	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1690	Page.figure.clf()
1691	Plot = Page.figure.gca()
1692	if not Page.IsShown():
1693	Page.Show()
1694	except ValueError:
1695	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
1696	plotNum = G2frame.G2plotNB.plotList.index('Texture')
1697	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1698	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1699
1700	Page.Choice = None
1701	Page.SetFocus()
1702	G2frame.G2plotNB.status.SetFields(['',''])
1703	PH = np.array(SHData['PFhkl'])
1704	phi,beta = G2lat.CrsAng(PH,cell,SGData)
1705	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
1706	PX = np.array(SHData['PFxyz'])
1707	gam = atan2d(PX[0],PX[1])
1708	xy = math.sqrt(PX[0]2+PX[1]2)
1709	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
1710	psi = asind(xy/xyz)
1711	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
1712	if 'Axial' in SHData['PlotType']:
1713	X = np.linspace(0,90.0,26)
1714	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
1715	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
1716	Plot.legend(loc='best')
1717	Plot.set_title('Axial distribution for HKL='+str(SHData['PFhkl']))
1718	Plot.set_xlabel(r'$\psi$',fontsize=16)
1719	Plot.set_ylabel('MRD',fontsize=14)
1720
1721	else:
1722	npts = 201
1723	if 'Inverse' in SHData['PlotType']:
1724	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
1725	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
1726	if 'equal' in G2frame.Projection:
1727	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
1728	else:
1729	R = np.where(R <= 1.,2.*npatand(R),0.0)
1730	Z = np.zeros_like(R)
1731	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
1732	Z = np.reshape(Z,(npts,npts))
1733	CS = Plot.contour(Y,X,Z,aspect='equal')
1734	Plot.clabel(CS,fontsize=9,inline=1)
1735	try:
1736	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
1737	except ValueError:
1738	pass
1739	Page.figure.colorbar(Img)
1740	Plot.set_title('Inverse pole figure for XYZ='+str(SHData['PFxyz']))
1741	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
1742
1743	else:
1744	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
1745	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
1746	if 'equal' in G2frame.Projection:
1747	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
1748	else:
1749	R = np.where(R <= 1.,2.*npatand(R),0.0)
1750	Z = np.zeros_like(R)
1751	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
1752	Z = np.reshape(Z,(npts,npts))
1753	try:
1754	CS = Plot.contour(Y,X,Z,aspect='equal')
1755	Plot.clabel(CS,fontsize=9,inline=1)
1756	except ValueError:
1757	pass
1758	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
1759	Page.figure.colorbar(Img)
1760	Plot.set_title('Pole figure for HKL='+str(SHData['PFhkl']))
1761	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
1762	Page.canvas.draw()
1763
1764	################################################################################
1765	##### PlotCovariance
1766	################################################################################
1767
1768	def PlotCovariance(G2frame,Data):
1769	'needs a doc string'
1770	if not Data:
1771	print 'No covariance matrix available'
1772	return
1773	varyList = Data['varyList']
1774	values = Data['variables']
1775	Xmax = len(varyList)
1776	covMatrix = Data['covMatrix']
1777	sig = np.sqrt(np.diag(covMatrix))
1778	xvar = np.outer(sig,np.ones_like(sig))
1779	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
1780	title = ' for\n'+Data['title']
1781	newAtomDict = Data['newAtomDict']
1782
1783
1784	def OnPlotKeyPress(event):
1785	newPlot = False
1786	if event.key == 's':
1787	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1788	choice.sort()
1789	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1790	if dlg.ShowModal() == wx.ID_OK:
1791	sel = dlg.GetSelection()
1792	G2frame.VcovColor = choice[sel]
1793	else:
1794	G2frame.VcovColor = 'RdYlGn'
1795	dlg.Destroy()
1796	PlotCovariance(G2frame,Data)
1797
1798	def OnMotion(event):
1799	#there is a problem here - reports wrong values
1800	if event.button:
1801	ytics = imgAx.get_yticks()
1802	ytics = np.where(ytics<len(varyList),ytics,-1)
1803	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
1804	imgAx.set_yticklabels(ylabs)
1805	if event.xdata and event.ydata: #avoid out of frame errors
1806	xpos = int(event.xdata+.5)
1807	ypos = int(event.ydata+.5)
1808	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
1809	if xpos == ypos:
1810	value = values[xpos]
1811	name = varyList[xpos]
1812	if varyList[xpos] in newAtomDict:
1813	name,value = newAtomDict[name]
1814	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
1815	else:
1816	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
1817	Page.canvas.SetToolTipString(msg)
1818	G2frame.G2plotNB.status.SetFields(['',msg])
1819
1820	try:
1821	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
1822	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1823	Page.figure.clf()
1824	Plot = Page.figure.gca()
1825	if not Page.IsShown():
1826	Page.Show()
1827	except ValueError:
1828	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
1829	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
1830	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1831	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1832	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1833	Page.Choice = ['s: to change colors']
1834	Page.keyPress = OnPlotKeyPress
1835	Page.SetFocus()
1836	G2frame.G2plotNB.status.SetFields(['',''])
1837	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
1838	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
1839	vmin=-1.,vmax=1.)
1840	imgAx = Img.get_axes()
1841	ytics = imgAx.get_yticks()
1842	ylabs = [varyList[int(i)] for i in ytics[:-1]]
1843	imgAx.set_yticklabels(ylabs)
1844	colorBar = Page.figure.colorbar(Img)
1845	Plot.set_title('V-Cov matrix'+title)
1846	Plot.set_xlabel('Variable number')
1847	Plot.set_ylabel('Variable name')
1848	Page.canvas.draw()
1849
1850	################################################################################
1851	##### PlotTorsion
1852	################################################################################
1853
1854	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
1855	'needs a doc string'
1856
1857	global names
1858	names = Names
1859	sum = np.sum(Torsion)
1860	torsion = np.log(2*Torsion+1.)/sum
1861	tMin = np.min(torsion)
1862	tMax = np.max(torsion)
1863	torsion = 3.*(torsion-tMin)/(tMax-tMin)
1864	X = np.linspace(0.,360.,num=45)
1865
1866	def OnPick(event):
1867	ind = event.ind[0]
1868	msg = 'atoms:'+names[ind]
1869	Page.canvas.SetToolTipString(msg)
1870	try:
1871	page = G2frame.dataDisplay.GetSelection()
1872	except:
1873	return
1874	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
1875	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
1876	torGrid.ClearSelection()
1877	for row in range(torGrid.GetNumberRows()):
1878	if names[ind] in torGrid.GetCellValue(row,0):
1879	torGrid.SelectRow(row)
1880	torGrid.ForceRefresh()
1881
1882	def OnMotion(event):
1883	if event.xdata and event.ydata: #avoid out of frame errors
1884	xpos = event.xdata
1885	ypos = event.ydata
1886	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
1887	Page.canvas.SetToolTipString(msg)
1888
1889	try:
1890	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
1891	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1892	Page.figure.clf()
1893	Plot = Page.figure.gca()
1894	if not Page.IsShown():
1895	Page.Show()
1896	except ValueError:
1897	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
1898	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
1899	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1900	Page.canvas.mpl_connect('pick_event', OnPick)
1901	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1902
1903	Page.SetFocus()
1904	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
1905	Plot.plot(X,torsion,'b+')
1906	if len(Coeff):
1907	X2 = np.linspace(0.,360.,45)
1908	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
1909	Plot.plot(X2,Y2,'r')
1910	if len(Angles):
1911	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
1912	Plot.plot(Angles,Eval,'ro',picker=5)
1913	Plot.set_xlim((0.,360.))
1914	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
1915	Plot.set_xlabel('angle',fontsize=16)
1916	Plot.set_ylabel('Energy',fontsize=16)
1917	Page.canvas.draw()
1918
1919	################################################################################
1920	##### PlotRama
1921	################################################################################
1922
1923	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
1924	'needs a doc string'
1925
1926	global names
1927	names = Names
1928	rama = np.log(2*Rama+1.)
1929	ramaMax = np.max(rama)
1930	rama = np.reshape(rama,(45,45))
1931	global Phi,Psi
1932	Phi = []
1933	Psi = []
1934
1935	def OnPlotKeyPress(event):
1936	newPlot = False
1937	if event.key == 's':
1938	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1939	choice.sort()
1940	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1941	if dlg.ShowModal() == wx.ID_OK:
1942	sel = dlg.GetSelection()
1943	G2frame.RamaColor = choice[sel]
1944	else:
1945	G2frame.RamaColor = 'RdYlGn'
1946	dlg.Destroy()
1947	PlotRama(G2frame,phaseName,Rama)
1948
1949	def OnPick(event):
1950	ind = event.ind[0]
1951	msg = 'atoms:'+names[ind]
1952	Page.canvas.SetToolTipString(msg)
1953	try:
1954	page = G2frame.dataDisplay.GetSelection()
1955	except:
1956	return
1957	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
1958	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
1959	ramaGrid.ClearSelection()
1960	for row in range(ramaGrid.GetNumberRows()):
1961	if names[ind] in ramaGrid.GetCellValue(row,0):
1962	ramaGrid.SelectRow(row)
1963	ramaGrid.ForceRefresh()
1964
1965	def OnMotion(event):
1966	if event.xdata and event.ydata: #avoid out of frame errors
1967	xpos = event.xdata
1968	ypos = event.ydata
1969	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
1970	Page.canvas.SetToolTipString(msg)
1971
1972	try:
1973	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
1974	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1975	Page.figure.clf()
1976	Plot = Page.figure.gca()
1977	if not Page.IsShown():
1978	Page.Show()
1979	except ValueError:
1980	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
1981	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
1982	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1983	Page.canvas.mpl_connect('pick_event', OnPick)
1984	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1985	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1986
1987	Page.Choice = ['s: to change colors']
1988	Page.keyPress = OnPlotKeyPress
1989	Page.SetFocus()
1990	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
1991	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
1992	if RamaName == 'All' or '-1' in RamaName:
1993	if len(Coeff):
1994	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
1995	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
1996	Plot.contour(X,Y,np.reshape(Z,(45,45)))
1997	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
1998	extent=[-180,180,-180,180],origin='lower')
1999	if len(PhiPsi):
2000	Phi,Psi = PhiPsi.T
2001	Phi = np.where(Phi>180.,Phi-360.,Phi)
2002	Psi = np.where(Psi>180.,Psi-360.,Psi)
2003	Plot.plot(Phi,Psi,'ro',picker=5)
2004	Plot.set_xlim((-180.,180.))
2005	Plot.set_ylim((-180.,180.))
2006	else:
2007	if len(Coeff):
2008	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
2009	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
2010	Plot.contour(X,Y,np.reshape(Z,(45,45)))
2011	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
2012	extent=[0,360,0,360],origin='lower')
2013	if len(PhiPsi):
2014	Phi,Psi = PhiPsi.T
2015	Plot.plot(Phi,Psi,'ro',picker=5)
2016	Plot.set_xlim((0.,360.))
2017	Plot.set_ylim((0.,360.))
2018	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
2019	Plot.set_xlabel(r'$\phi$',fontsize=16)
2020	Plot.set_ylabel(r'$\psi$',fontsize=16)
2021	colorBar = Page.figure.colorbar(Img)
2022	Page.canvas.draw()
2023
2024
2025	################################################################################
2026	##### PlotSeq
2027	################################################################################
2028
2029	def PlotSeq(G2frame,SeqData,SeqSig,SeqNames,sampleParm):
2030	'needs a doc string'
2031
2032	def OnKeyPress(event):
2033	if event.key == 's' and sampleParm:
2034	if G2frame.xAxis:
2035	G2frame.xAxis = False
2036	else:
2037	G2frame.xAxis = True
2038	Draw(False)
2039	try:
2040	plotNum = G2frame.G2plotNB.plotList.index('Sequential refinement')
2041	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2042	Page.figure.clf()
2043	Plot = Page.figure.gca()
2044	if not Page.IsShown():
2045	Page.Show()
2046	except ValueError:
2047	Plot = G2frame.G2plotNB.addMpl('Sequential refinement').gca()
2048	plotNum = G2frame.G2plotNB.plotList.index('Sequential refinement')
2049	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2050	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
2051	G2frame.xAxis = False
2052	Page.Choice = ['s to toggle x-axis = sample environment parameter']
2053	Page.keyPress = OnKeyPress
2054
2055	def Draw(newPlot):
2056	Page.SetFocus()
2057	G2frame.G2plotNB.status.SetFields(['','press '])
2058	if len(SeqData):
2059	Plot.clear()
2060	if G2frame.xAxis:
2061	xName = sampleParm.keys()[0]
2062	X = sampleParm[xName]
2063	else:
2064	X = np.arange(0,len(SeqData[0]),1)
2065	xName = 'Data sequence number'
2066	for Y,sig,name in zip(SeqData,SeqSig,SeqNames):
2067	Plot.errorbar(X,Y,yerr=sig,label=name)
2068	Plot.legend(loc='best')
2069	Plot.set_ylabel('Parameter values')
2070	Plot.set_xlabel(xName)
2071	Page.canvas.draw()
2072	Draw(True)
2073
2074	################################################################################
2075	##### PlotExposedImage & PlotImage
2076	################################################################################
2077
2078	def PlotExposedImage(G2frame,newPlot=False,event=None):
2079	'''General access module for 2D image plotting
2080	'''
2081	plotNo = G2frame.G2plotNB.nb.GetSelection()
2082	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
2083	PlotImage(G2frame,newPlot,event,newImage=True)
2084	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
2085	PlotIntegration(G2frame,newPlot,event)
2086
2087	def OnStartMask(G2frame):
2088	'''Initiate the start of a Frame or Polygon map
2089
2090	:param wx.Frame G2frame: The main GSAS-II tree "window"
2091	:param str eventkey: a single letter ('f' or 'p') that
2092	determines what type of mask is created.
2093	'''
2094	Masks = G2frame.PatternTree.GetItemPyData(
2095	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
2096	if G2frame.MaskKey == 'f':
2097	Masks['Frames'] = []
2098	elif G2frame.MaskKey == 'p':
2099	Masks['Polygons'].append([])
2100	elif G2frame.MaskKey == 's':
2101	Masks['Points'].append([])
2102	elif G2frame.MaskKey == 'a':
2103	Masks['Arcs'].append([])
2104	elif G2frame.MaskKey == 'r':
2105	Masks['Rings'].append([])
2106	G2imG.UpdateMasks(G2frame,Masks)
2107	PlotImage(G2frame,newImage=True)
2108
2109	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
2110	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
2111	masks, etc.
2112	'''
2113	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
2114	import numpy.ma as ma
2115	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
2116	global Data,Masks
2117	colors=['b','g','r','c','m','k']
2118	Data = G2frame.PatternTree.GetItemPyData(
2119	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
2120	# patch
2121	if 'invert_x' not in Data:
2122	Data['invert_x'] = False
2123	Data['invert_y'] = True
2124	# end patch
2125	Masks = G2frame.PatternTree.GetItemPyData(
2126	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
2127	try: #may be absent
2128	StrSta = G2frame.PatternTree.GetItemPyData(
2129	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
2130	except TypeError: #is missing
2131	StrSta = {}
2132
2133	def OnImMotion(event):
2134	Page.canvas.SetToolTipString('')
2135	sizexy = Data['size']
2136	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
2137	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2138	item = G2frame.itemPicked
2139	pixelSize = Data['pixelSize']
2140	scalex = 1000./pixelSize[0]
2141	scaley = 1000./pixelSize[1]
2142	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
2143	if 'Text' in str(item):
2144	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
2145	else:
2146	xcent,ycent = Data['center']
2147	xpos = event.xdata-xcent
2148	ypos = event.ydata-ycent
2149	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
2150	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
2151	Page.canvas.SetToolTipString('%6d deg'%(azm))
2152	elif 'line1' in str(item) or 'line2' in str(item):
2153	Page.canvas.SetToolTipString('%8.3fdeg'%(tth))
2154	else:
2155	xpos = event.xdata
2156	ypos = event.ydata
2157	xpix = xpos*scalex
2158	ypix = ypos*scaley
2159	Int = 0
2160	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
2161	Int = G2frame.ImageZ[ypix][xpix]
2162	tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
2163	Q = 2.*math.pi/dsp
2164	if G2frame.MaskKey in ['p','f']:
2165	G2frame.G2plotNB.status.SetFields(['','Polygon/frame mask pick - LB next point, RB close polygon'])
2166	else:
2167	G2frame.G2plotNB.status.SetFields(\
2168	['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)])
2169
2170	def OnImPlotKeyPress(event):
2171	try:
2172	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
2173	except TypeError:
2174	return
2175	if PickName == 'Masks':
2176	if event.key in ['p','f','s','a','r']:
2177	G2frame.MaskKey = event.key
2178	OnStartMask(G2frame)
2179
2180	elif PickName == 'Image Controls':
2181	if event.key in ['c',]:
2182	Xpos = event.xdata
2183	if not Xpos: #got point out of frame
2184	return
2185	Ypos = event.ydata
2186	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
2187	'Center change',style=wx.OK\|wx.CANCEL)
2188	try:
2189	if dlg.ShowModal() == wx.ID_OK:
2190	print 'move center to: ',Xpos,Ypos
2191	Data['center'] = [Xpos,Ypos]
2192	G2imG.UpdateImageControls(G2frame,Data,Masks)
2193	finally:
2194	dlg.Destroy()
2195	elif event.key == 'l':
2196	if G2frame.logPlot:
2197	G2frame.logPlot = False
2198	else:
2199	G2frame.logPlot = True
2200	elif event.key in ['x',]:
2201	if Data['invert_x']:
2202	Data['invert_x'] = False
2203	else:
2204	Data['invert_x'] = True
2205	elif event.key in ['y',]:
2206	if Data['invert_y']:
2207	Data['invert_y'] = False
2208	else:
2209	Data['invert_y'] = True
2210	PlotImage(G2frame,newPlot=True)
2211
2212	def OnKeyBox(event):
2213	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
2214	event.key = cb.GetValue()[0]
2215	cb.SetValue(' key press')
2216	if event.key in ['l','s','a','r','p','x','y']:
2217	wx.CallAfter(OnImPlotKeyPress,event)
2218	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2219
2220	def OnImPick(event):
2221	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
2222	return
2223	if G2frame.itemPicked is not None: return
2224	G2frame.itemPicked = event.artist
2225	G2frame.mousePicked = event.mouseevent
2226
2227	def OnImRelease(event):
2228	try:
2229	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
2230	except TypeError:
2231	return
2232	if PickName not in ['Image Controls','Masks']:
2233	return
2234	pixelSize = Data['pixelSize']
2235	scalex = 1000./pixelSize[0]
2236	scaley = 1000./pixelSize[1]
2237	pixLimit = Data['pixLimit']
2238	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
2239	Xpos = event.xdata
2240	if not (Xpos and G2frame.ifGetRing): #got point out of frame
2241	return
2242	Ypos = event.ydata
2243	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
2244	if event.button == 1:
2245	Xpix = Xpos*scalex
2246	Ypix = Ypos*scaley
2247	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ,pixLimit,Xpix,Ypix)
2248	if I and J:
2249	xpos += .5 #shift to pixel center
2250	ypos += .5
2251	xpos /= scalex #convert to mm
2252	ypos /= scaley
2253	Data['ring'].append([xpos,ypos])
2254	elif event.button == 3:
2255	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...')
2256	if G2img.ImageCalibrate(G2frame,Data):
2257	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check')
2258	print 'Calibration successful'
2259	else:
2260	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose')
2261	print 'Calibration failed'
2262	G2frame.ifGetRing = False
2263	G2imG.UpdateImageControls(G2frame,Data,Masks)
2264	return
2265	PlotImage(G2frame,newImage=False)
2266	return
2267	elif G2frame.MaskKey and PickName == 'Masks':
2268	Xpos,Ypos = [event.xdata,event.ydata]
2269	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
2270	return
2271	if G2frame.MaskKey == 's' and event.button == 1:
2272	Masks['Points'][-1] = [Xpos,Ypos,1.]
2273	G2frame.MaskKey = ''
2274	elif G2frame.MaskKey == 'r' and event.button == 1:
2275	tth = G2img.GetTth(Xpos,Ypos,Data)
2276	Masks['Rings'][-1] = [tth,0.1]
2277	G2frame.MaskKey = ''
2278	elif G2frame.MaskKey == 'a' and event.button == 1:
2279	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
2280	azm = int(azm)
2281	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
2282	G2frame.MaskKey = ''
2283	elif G2frame.MaskKey =='p':
2284	polygon = Masks['Polygons'][-1]
2285	if len(polygon) > 2 and event.button == 3:
2286	x0,y0 = polygon[0]
2287	polygon.append([x0,y0])
2288	G2frame.MaskKey = ''
2289	G2frame.G2plotNB.status.SetFields(['','Polygon closed - RB drag a vertex to change shape'])
2290	else:
2291	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
2292	polygon.append([Xpos,Ypos])
2293	elif G2frame.MaskKey =='f':
2294	frame = Masks['Frames']
2295	if len(frame) > 2 and event.button == 3:
2296	x0,y0 = frame[0]
2297	frame.append([x0,y0])
2298	G2frame.MaskKey = ''
2299	G2frame.G2plotNB.status.SetFields(['','Frame closed - RB drag a vertex to change shape'])
2300	else:
2301	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
2302	frame.append([Xpos,Ypos])
2303	G2imG.UpdateMasks(G2frame,Masks)
2304	PlotImage(G2frame,newImage=False)
2305	else:
2306	Xpos,Ypos = [event.xdata,event.ydata]
2307	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
2308	return
2309	if G2frame.ifGetRing: #delete a calibration ring pick
2310	xypos = [Xpos,Ypos]
2311	rings = Data['ring']
2312	for ring in rings:
2313	if np.allclose(ring,xypos,.01,0):
2314	rings.remove(ring)
2315	else:
2316	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)
2317	itemPicked = str(G2frame.itemPicked)
2318	if 'Line2D' in itemPicked and PickName == 'Image Controls':
2319	if 'line1' in itemPicked:
2320	Data['IOtth'][0] = max(tth,0.001)
2321	elif 'line2' in itemPicked:
2322	Data['IOtth'][1] = tth
2323	elif 'line3' in itemPicked:
2324	Data['LRazimuth'][0] = int(azm)
2325	if Data['fullIntegrate']:
2326	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
2327	elif 'line4' in itemPicked and not Data['fullIntegrate']:
2328	Data['LRazimuth'][1] = int(azm)
2329
2330	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
2331	Data['LRazimuth'][0] -= 360
2332
2333	azLim = np.array(Data['LRazimuth'])
2334	if np.any(azLim>360):
2335	azLim -= 360
2336	Data['LRazimuth'] = list(azLim)
2337
2338	if Data['IOtth'][0] > Data['IOtth'][1]:
2339	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
2340
2341	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
2342	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
2343	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
2344	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
2345	elif 'Circle' in itemPicked and PickName == 'Masks':
2346	spots = Masks['Points']
2347	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
2348	newPos = np.array([float(newPos[0]),float(newPos[1])])
2349	for spot in spots:
2350	if np.allclose(np.array([spot[:2]]),newPos):
2351	spot[:2] = Xpos,Ypos
2352	G2imG.UpdateMasks(G2frame,Masks)
2353	elif 'Line2D' in itemPicked and PickName == 'Masks':
2354	Obj = G2frame.itemPicked.findobj()
2355	rings = Masks['Rings']
2356	arcs = Masks['Arcs']
2357	polygons = Masks['Polygons']
2358	frame = Masks['Frames']
2359	for ring in G2frame.ringList:
2360	if Obj == ring[0]:
2361	rN = ring[1]
2362	if ring[2] == 'o':
2363	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
2364	else:
2365	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
2366	for arc in G2frame.arcList:
2367	if Obj == arc[0]:
2368	aN = arc[1]
2369	if arc[2] == 'o':
2370	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
2371	elif arc[2] == 'i':
2372	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
2373	elif arc[2] == 'l':
2374	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
2375	else:
2376	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
2377	for poly in G2frame.polyList:
2378	if Obj == poly[0]:
2379	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
2380	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
2381	pN = poly[1]
2382	for i,xy in enumerate(polygons[pN]):
2383	if np.allclose(np.array([xy]),oldPos,atol=1.0):
2384	polygons[pN][i] = Xpos,Ypos
2385	if frame:
2386	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
2387	for i,xy in enumerate(frame):
2388	if np.allclose(np.array([xy]),oldPos,atol=1.0):
2389	frame[i] = Xpos,Ypos
2390	G2imG.UpdateMasks(G2frame,Masks)
2391	# else: #keep for future debugging
2392	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
2393	PlotImage(G2frame,newImage=True)
2394	G2frame.itemPicked = None
2395
2396	try:
2397	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
2398	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2399	if not newPlot:
2400	Plot = Page.figure.gca() #get previous powder plot & get limits
2401	xylim = Plot.get_xlim(),Plot.get_ylim()
2402	if newImage:
2403	Page.figure.clf()
2404	Plot = Page.figure.gca() #get a fresh plot after clf()
2405	except ValueError:
2406	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
2407	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
2408	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2409	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
2410	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
2411	Page.canvas.mpl_connect('pick_event', OnImPick)
2412	Page.canvas.mpl_connect('button_release_event', OnImRelease)
2413	xylim = []
2414	Page.Choice = None
2415	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
2416	Page.SetFocus()
2417	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
2418	G2frame.G2plotNB.status.DestroyChildren()
2419	if G2frame.logPlot:
2420	Title = 'log('+Title+')'
2421	Plot.set_title(Title)
2422	try:
2423	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
2424	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
2425	if G2frame.logPlot:
2426	Page.Choice[1] = 'l: log(I) off'
2427	Page.keyPress = OnImPlotKeyPress
2428	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
2429	Page.Choice = (' key press','s: spot mask','a: arc mask','r: ring mask',
2430	'p: polygon mask','f: frame mask',)
2431	Page.keyPress = OnImPlotKeyPress
2432	except TypeError:
2433	pass
2434	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
2435	if imagefile != G2frame.oldImagefile:
2436	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
2437	if not imagefile:
2438	G2frame.G2plotNB.Delete('2D Powder Image')
2439	return
2440	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
2441	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
2442	G2frame.oldImagefile = imagefile
2443
2444	imScale = 1
2445	if len(G2frame.ImageZ) > 1024:
2446	imScale = len(G2frame.ImageZ)/1024
2447	sizexy = Data['size']
2448	pixelSize = Data['pixelSize']
2449	scalex = 1000./pixelSize[0]
2450	scaley = 1000./pixelSize[1]
2451	Xmax = sizexy[0]*pixelSize[0]/1000.
2452	Ymax = sizexy[1]*pixelSize[1]/1000.
2453	xlim = (0,Xmax)
2454	ylim = (Ymax,0)
2455	Imin,Imax = Data['range'][1]
2456	acolor = mpl.cm.get_cmap(Data['color'])
2457	xcent,ycent = Data['center']
2458	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
2459	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
2460	#do threshold mask - "real" mask - others are just bondaries
2461	Zlim = Masks['Thresholds'][1]
2462	wx.BeginBusyCursor()
2463	try:
2464
2465	if newImage:
2466	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]),Zlim[1])
2467	MaskA = ma.getmaskarray(MA)
2468	A = G2img.ImageCompress(MA,imScale)
2469	AM = G2img.ImageCompress(MaskA,imScale)
2470	if G2frame.logPlot:
2471	A = np.where(A>0,np.log(A),0)
2472	AM = np.where(AM>0,np.log(AM),0)
2473	Imin,Imax = [np.amin(A),np.amax(A)]
2474	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
2475	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
2476	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
2477	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
2478
2479	Plot.plot(xcent,ycent,'x')
2480	#G2frame.PatternTree.GetItemText(item)
2481	if Data['showLines']:
2482	LRAzim = Data['LRazimuth'] #NB: integers
2483	Nazm = Data['outAzimuths']
2484	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
2485	AzmthOff = Data['azmthOff']
2486	IOtth = Data['IOtth']
2487	wave = Data['wavelength']
2488	dspI = wave/(2.0*sind(IOtth[0]/2.0))
2489	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
2490	dspO = wave/(2.0*sind(IOtth[1]/2.0))
2491	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
2492	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
2493	if ellI:
2494	xyI = []
2495	for azm in Azm:
2496	xyI.append(G2img.GetDetectorXY(dspI,azm,Data)) #what about hyperbola?
2497	xyI = np.array(xyI)
2498	arcxI,arcyI = xyI.T
2499	Plot.plot(arcxI,arcyI,picker=3)
2500	if ellO:
2501	xyO = []
2502	for azm in Azm:
2503	xyO.append(G2img.GetDetectorXY(dspO,azm,Data)) #what about hyperbola?
2504	xyO = np.array(xyO)
2505	arcxO,arcyO = xyO.T
2506	Plot.plot(arcxO,arcyO,picker=3)
2507	if ellO and ellI:
2508	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
2509	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
2510	for i in range(Nazm):
2511	cake = LRAzim[0]+i*delAzm-AzmthOff
2512	if Data['centerAzm']:
2513	cake += delAzm/2.
2514	ind = np.searchsorted(Azm,cake)
2515	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
2516
2517	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
2518	for xring,yring in Data['ring']:
2519	Plot.plot(xring,yring,'r+',picker=3)
2520	if Data['setRings']:
2521	N = 0
2522	for ring in Data['rings']:
2523	xring,yring = np.array(ring).T[:2]
2524	Plot.plot(xring,yring,'+',color=colors[N%6])
2525	N += 1
2526	for ellipse in Data['ellipses']: #what about hyperbola?
2527	cent,phi,[width,height],col = ellipse
2528	if width > 0: #ellipses
2529	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
2530	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
2531	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
2532	print 'plot stress/strain stuff'
2533	for ring in StrSta['d-zero']:
2534	xring,yring = ring['ImxyObs']
2535	Plot.plot(xring,yring,'r+')
2536	# for xring,yring in ring['ImxyCalc'].T:
2537	# Plot.add_artist(Polygon(ring['ImxyCalc'].T,ec='b',fc='none'))
2538	# Plot.plot(xring,yring)
2539	#masks - mask lines numbered after integration limit lines
2540	spots = Masks['Points']
2541	rings = Masks['Rings']
2542	arcs = Masks['Arcs']
2543	polygons = Masks['Polygons']
2544	if 'Frames' not in Masks:
2545	Masks['Frames'] = []
2546	frame = Masks['Frames']
2547	for spot in spots:
2548	if spot:
2549	x,y,d = spot
2550	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
2551	G2frame.ringList = []
2552	for iring,ring in enumerate(rings):
2553	if ring:
2554	tth,thick = ring
2555	wave = Data['wavelength']
2556	xy1 = []
2557	xy2 = []
2558	Azm = np.linspace(0,362,181)
2559	for azm in Azm:
2560	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
2561	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
2562	x1,y1 = np.array(xy1).T
2563	x2,y2 = np.array(xy2).T
2564	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
2565	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
2566	G2frame.arcList = []
2567	for iarc,arc in enumerate(arcs):
2568	if arc:
2569	tth,azm,thick = arc
2570	wave = Data['wavelength']
2571	xy1 = []
2572	xy2 = []
2573	aR = azm[0],azm[1],azm[1]-azm[0]
2574	if azm[1]-azm[0] > 180:
2575	aR[2] /= 2
2576	Azm = np.linspace(aR[0],aR[1],aR[2])
2577	for azm in Azm:
2578	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
2579	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
2580	x1,y1 = np.array(xy1).T
2581	x2,y2 = np.array(xy2).T
2582	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
2583	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
2584	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
2585	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
2586	G2frame.polyList = []
2587	for ipoly,polygon in enumerate(polygons):
2588	if polygon:
2589	x,y = np.hsplit(np.array(polygon),2)
2590	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
2591	Plot.plot(x,y,'r')
2592	G2frame.frameList = []
2593	if frame:
2594	x,y = np.hsplit(np.array(frame),2)
2595	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
2596	Plot.plot(x,y,'g')
2597	if newImage:
2598	colorBar = Page.figure.colorbar(Img)
2599	Plot.set_xlim(xlim)
2600	Plot.set_ylim(ylim)
2601	if Data['invert_x']:
2602	Plot.invert_xaxis()
2603	if Data['invert_y']:
2604	Plot.invert_yaxis()
2605	if not newPlot and xylim:
2606	Page.toolbar.push_current()
2607	Plot.set_xlim(xylim[0])
2608	Plot.set_ylim(xylim[1])
2609	xylim = []
2610	Page.toolbar.push_current()
2611	Page.toolbar.draw()
2612	else:
2613	Page.canvas.draw()
2614	finally:
2615	wx.EndBusyCursor()
2616
2617	################################################################################
2618	##### PlotIntegration
2619	################################################################################
2620
2621	def PlotIntegration(G2frame,newPlot=False,event=None):
2622	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
2623	'''
2624
2625	def OnMotion(event):
2626	Page.canvas.SetToolTipString('')
2627	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2628	azm = event.ydata
2629	tth = event.xdata
2630	if azm and tth:
2631	G2frame.G2plotNB.status.SetFields(\
2632	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
2633
2634	try:
2635	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
2636	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2637	if not newPlot:
2638	Plot = Page.figure.gca() #get previous plot & get limits
2639	xylim = Plot.get_xlim(),Plot.get_ylim()
2640	Page.figure.clf()
2641	Plot = Page.figure.gca() #get a fresh plot after clf()
2642
2643	except ValueError:
2644	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
2645	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
2646	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2647	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2648	Page.views = False
2649	view = False
2650	Page.Choice = None
2651	if not event:
2652	Page.SetFocus()
2653
2654	Data = G2frame.PatternTree.GetItemPyData(
2655	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
2656	image = G2frame.Integrate[0]
2657	xsc = G2frame.Integrate[1]
2658	ysc = G2frame.Integrate[2]
2659	Imin,Imax = Data['range'][1]
2660	acolor = mpl.cm.get_cmap(Data['color'])
2661	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
2662	Plot.set_ylabel('azimuth',fontsize=12)
2663	Plot.set_xlabel('2-theta',fontsize=12)
2664	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
2665	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
2666	colorBar = Page.figure.colorbar(Img)
2667	# if Data['ellipses']:
2668	# for ellipse in Data['ellipses']:
2669	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
2670	# tth,azm = G2img.GetTthAzm(x,y,Data)
2671	## azm = np.where(azm < 0.,azm+360,azm)
2672	# Plot.plot(tth,azm,'b,')
2673	if not newPlot:
2674	Page.toolbar.push_current()
2675	Plot.set_xlim(xylim[0])
2676	Plot.set_ylim(xylim[1])
2677	xylim = []
2678	Page.toolbar.push_current()
2679	Page.toolbar.draw()
2680	else:
2681	Page.canvas.draw()
2682
2683	################################################################################
2684	##### PlotTRImage
2685	################################################################################
2686
2687	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
2688	'''a test plot routine - not normally used
2689	'''
2690
2691	def OnMotion(event):
2692	Page.canvas.SetToolTipString('')
2693	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2694	azm = event.xdata
2695	tth = event.ydata
2696	if azm and tth:
2697	G2frame.G2plotNB.status.SetFields(\
2698	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
2699
2700	try:
2701	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
2702	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2703	if not newPlot:
2704	Plot = Page.figure.gca() #get previous plot & get limits
2705	xylim = Plot.get_xlim(),Plot.get_ylim()
2706	Page.figure.clf()
2707	Plot = Page.figure.gca() #get a fresh plot after clf()
2708
2709	except ValueError:
2710	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
2711	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
2712	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2713	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2714	Page.views = False
2715	view = False
2716	Page.Choice = None
2717	Page.SetFocus()
2718
2719	Data = G2frame.PatternTree.GetItemPyData(
2720	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
2721	Imin,Imax = Data['range'][1]
2722	step = (Imax-Imin)/5.
2723	V = np.arange(Imin,Imax,step)
2724	acolor = mpl.cm.get_cmap(Data['color'])
2725	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
2726	Plot.set_xlabel('azimuth',fontsize=12)
2727	Plot.set_ylabel('2-theta',fontsize=12)
2728	Plot.contour(tax,tay,taz,V,cmap=acolor)
2729	if Data['showLines']:
2730	IOtth = Data['IOtth']
2731	if Data['fullIntegrate']:
2732	LRAzim = [-180,180]
2733	else:
2734	LRAzim = Data['LRazimuth'] #NB: integers
2735	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
2736	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
2737	if not Data['fullIntegrate']:
2738	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
2739	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
2740	if Data['setRings']:
2741	rings = np.concatenate((Data['rings']),axis=0)
2742	for xring,yring,dsp in rings:
2743	x,y = G2img.GetTthAzm(xring,yring,Data)
2744	Plot.plot(y,x,'r+')
2745	if Data['ellipses']:
2746	for ellipse in Data['ellipses']:
2747	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
2748	x,y = np.hsplit(ring,2)
2749	tth,azm = G2img.GetTthAzm(x,y,Data)
2750	Plot.plot(azm,tth,'b,')
2751	if not newPlot:
2752	Page.toolbar.push_current()
2753	Plot.set_xlim(xylim[0])
2754	Plot.set_ylim(xylim[1])
2755	xylim = []
2756	Page.toolbar.push_current()
2757	Page.toolbar.draw()
2758	else:
2759	Page.canvas.draw()
2760
2761	################################################################################
2762	##### PlotStructure
2763	################################################################################
2764
2765	def PlotStructure(G2frame,data):
2766	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
2767	thermal motion ellipsoids and polyhedra
2768	'''
2769
2770	def FindPeaksBonds(XYZ):
2771	rFact = data['Drawing']['radiusFactor']
2772	Bonds = [[] for x in XYZ]
2773	for i,xyz in enumerate(XYZ):
2774	Dx = XYZ-xyz
2775	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
2776	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
2777	for j in IndB[0]:
2778	Bonds[i].append(Dx[j]/2.)
2779	Bonds[j].append(-Dx[j]/2.)
2780	return Bonds
2781
2782	ForthirdPI = 4.0*math.pi/3.0
2783	generalData = data['General']
2784	cell = generalData['Cell'][1:7]
2785	Vol = generalData['Cell'][7:8][0]
2786	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
2787	Gmat,gmat = G2lat.cell2Gmat(cell)
2788	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
2789	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
2790	SGData = generalData['SGData']
2791	Mydir = generalData['Mydir']
2792	atomData = data['Atoms']
2793	mapPeaks = []
2794	drawingData = data['Drawing']
2795	if 'Map Peaks' in data:
2796	mapPeaks = np.array(data['Map Peaks'])
2797	peakMax = 100.
2798	if len(mapPeaks):
2799	peakMax = np.max(mapPeaks.T[0])
2800	resRBData = data['RBModels'].get('Residue',[])
2801	vecRBData = data['RBModels'].get('Vector',[])
2802	rbAtmDict = {}
2803	for rbObj in resRBData+vecRBData:
2804	exclList = ['X' for i in range(len(rbObj['Ids']))]
2805	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
2806	testRBObj = data.get('testRBObj',{})
2807	rbObj = testRBObj.get('rbObj',{})
2808	MCSA = data.get('MCSA',{})
2809	mcsaModels = MCSA.get('Models',[])
2810	if mcsaModels:
2811	XYZs,Types = G2mth.UpdateMCSAxyz(Bmat,MCSA)
2812	mcsaXYZ = []
2813	mcsaTypes = []
2814	for xyz,atyp in zip(XYZs,Types):
2815	for item in G2spc.GenAtom(xyz,SGData):
2816	mcsaXYZ.append(item[0])
2817	mcsaTypes.append(atyp)
2818	mcsaBonds = FindPeaksBonds(mcsaXYZ)
2819	drawAtoms = drawingData.get('Atoms',[])
2820	mapData = {}
2821	flipData = {}
2822	rhoXYZ = []
2823	showBonds = False
2824	if 'Map' in generalData:
2825	mapData = generalData['Map']
2826	showBonds = mapData.get('Show bonds',False)
2827	if 'Flip' in generalData:
2828	flipData = generalData['Flip']
2829	flipData['mapRoll'] = [0,0,0]
2830	Wt = np.array([255,255,255])
2831	Rd = np.array([255,0,0])
2832	Gr = np.array([0,255,0])
2833	wxGreen = wx.Color(0,255,0)
2834	Bl = np.array([0,0,255])
2835	Or = np.array([255,128,0])
2836	wxOrange = wx.Color(255,128,0)
2837	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]])
2838	uEdges = np.array([
2839	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
2840	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
2841	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
2842	mD = 0.1
2843	mV = np.array([[[-mD,0,0],[mD,0,0]],[[0,-mD,0],[0,mD,0]],[[0,0,-mD],[0,0,mD]]])
2844	mapPeakVecs = np.inner(mV,Bmat)
2845
2846	uColors = [Rd,Gr,Bl,Wt, Wt,Wt,Wt,Wt, Wt,Wt,Wt,Wt]
2847	altDown = False
2848	shiftDown = False
2849	ctrlDown = False
2850
2851	def OnKeyBox(event):
2852	import Image
2853	# Draw() #make sure plot is fresh!!
2854	mode = cb.GetValue()
2855	if mode in ['jpeg','bmp','tiff',]:
2856	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
2857	size = Page.canvas.GetSize()
2858	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
2859	if mode in ['jpeg',]:
2860	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
2861	im = Image.new("RGBA", (size[0],size[1]))
2862	else:
2863	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
2864	im = Image.new("RGB", (size[0],size[1]))
2865	im.fromstring(Pix)
2866	im.save(Fname,mode)
2867	cb.SetValue(' save as/key:')
2868	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
2869	else:
2870	event.key = cb.GetValue()[0]
2871	cb.SetValue(' save as/key:')
2872	wx.CallAfter(OnKey,event)
2873	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2874
2875	def OnKey(event): #on key UP!!
2876	# Draw() #make sure plot is fresh!!
2877	try:
2878	keyCode = event.GetKeyCode()
2879	if keyCode > 255:
2880	keyCode = 0
2881	key = chr(keyCode)
2882	except AttributeError: #if from OnKeyBox above
2883	key = str(event.key).upper()
2884	indx = drawingData['selectedAtoms']
2885	cx,ct = drawingData['atomPtrs'][:2]
2886	if key in ['C']:
2887	drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
2888	drawingData['viewDir'] = [0,0,1]
2889	drawingData['oldxy'] = []
2890	V0 = np.array([0,0,1])
2891	V = np.inner(Amat,V0)
2892	V /= np.sqrt(np.sum(V**2))
2893	A = np.arccos(np.sum(V*V0))
2894	Q = G2mth.AV2Q(A,[0,1,0])
2895	drawingData['Quaternion'] = Q
2896	SetViewPointText(drawingData['viewPoint'][0])
2897	SetViewDirText(drawingData['viewDir'])
2898	Q = drawingData['Quaternion']
2899	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
2900	elif key in ['N']:
2901	drawAtoms = drawingData['Atoms']
2902	if not len(drawAtoms): #no atoms
2903	return
2904	pI = drawingData['viewPoint'][1]
2905	if not len(pI):
2906	pI = [0,0]
2907	if indx:
2908	pI[0] = indx[pI[1]]
2909	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2910	pI[1] += 1
2911	if pI[1] >= len(indx):
2912	pI[1] = 0
2913	else:
2914	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2915	pI[0] += 1
2916	if pI[0] >= len(drawAtoms):
2917	pI[0] = 0
2918	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
2919	SetViewPointText(drawingData['viewPoint'][0])
2920	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
2921
2922	elif key in ['P']:
2923	drawAtoms = drawingData['Atoms']
2924	if not len(drawAtoms): #no atoms
2925	return
2926	pI = drawingData['viewPoint'][1]
2927	if not len(pI):
2928	pI = [0,0]
2929	if indx:
2930	pI[0] = indx[pI[1]]
2931	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2932	pI[1] -= 1
2933	if pI[1] < 0:
2934	pI[1] = len(indx)-1
2935	else:
2936	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2937	pI[0] -= 1
2938	if pI[0] < 0:
2939	pI[0] = len(drawAtoms)-1
2940	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
2941	SetViewPointText(drawingData['viewPoint'][0])
2942	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
2943	elif key in ['U','D','L','R'] and mapData['Flip'] == True:
2944	dirDict = {'U':[0,1],'D':[0,-1],'L':[-1,0],'R':[1,0]}
2945	SetMapRoll(dirDict[key])
2946	SetPeakRoll(dirDict[key])
2947	SetMapPeaksText(mapPeaks)
2948	Draw('key')
2949
2950	def GetTruePosition(xy,Add=False):
2951	View = glGetIntegerv(GL_VIEWPORT)
2952	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
2953	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
2954	Zmax = 1.
2955	if Add:
2956	Indx = GetSelectedAtoms()
2957	if G2frame.dataDisplay.GetPageText(getSelection()) == 'Map peaks':
2958	for i,peak in enumerate(mapPeaks):
2959	x,y,z = peak[1:4]
2960	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
2961	XY = [int(X),int(View[3]-Y)]
2962	if np.allclose(xy,XY,atol=10) and Z < Zmax:
2963	Zmax = Z
2964	try:
2965	Indx.remove(i)
2966	ClearSelectedAtoms()
2967	for id in Indx:
2968	SetSelectedAtoms(id,Add)
2969	except:
2970	SetSelectedAtoms(i,Add)
2971	else:
2972	cx = drawingData['atomPtrs'][0]
2973	for i,atom in enumerate(drawAtoms):
2974	x,y,z = atom[cx:cx+3]
2975	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
2976	XY = [int(X),int(View[3]-Y)]
2977	if np.allclose(xy,XY,atol=10) and Z < Zmax:
2978	Zmax = Z
2979	try:
2980	Indx.remove(i)
2981	ClearSelectedAtoms()
2982	for id in Indx:
2983	SetSelectedAtoms(id,Add)
2984	except:
2985	SetSelectedAtoms(i,Add)
2986
2987	def OnMouseDown(event):
2988	xy = event.GetPosition()
2989	if event.ShiftDown():
2990	if event.LeftIsDown():
2991	GetTruePosition(xy)
2992	elif event.RightIsDown():
2993	GetTruePosition(xy,True)
2994	else:
2995	drawingData['oldxy'] = list(xy)
2996
2997	def OnMouseMove(event):
2998	if event.ShiftDown(): #don't want any inadvertant moves when picking
2999	return
3000	newxy = event.GetPosition()
3001
3002	if event.Dragging():
3003	if event.AltDown() and rbObj:
3004	if event.LeftIsDown():
3005	SetRBRotation(newxy)
3006	Q = rbObj['Orient'][0]
3007	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3008	elif event.RightIsDown():
3009	SetRBTranslation(newxy)
3010	Tx,Ty,Tz = rbObj['Orig'][0]
3011	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
3012	elif event.MiddleIsDown():
3013	SetRBRotationZ(newxy)
3014	Q = rbObj['Orient'][0]
3015	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3016	Draw('move')
3017	elif not event.ControlDown():
3018	if event.LeftIsDown():
3019	SetRotation(newxy)
3020	Q = drawingData['Quaternion']
3021	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3022	elif event.RightIsDown():
3023	SetTranslation(newxy)
3024	Tx,Ty,Tz = drawingData['viewPoint'][0]
3025	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
3026	elif event.MiddleIsDown():
3027	SetRotationZ(newxy)
3028	Q = drawingData['Quaternion']
3029	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3030	Draw('move')
3031
3032
3033	def OnMouseWheel(event):
3034	if event.ShiftDown():
3035	return
3036	drawingData['cameraPos'] += event.GetWheelRotation()/24.
3037	drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos']))
3038	G2frame.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(drawingData['cameraPos']),1)
3039	page = getSelection()
3040	if page:
3041	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
3042	G2frame.dataDisplay.cameraPosTxt.SetLabel('Camera Position: '+'%.2f'%(drawingData['cameraPos']))
3043	G2frame.dataDisplay.cameraSlider.SetValue(drawingData['cameraPos'])
3044	Draw('wheel')
3045
3046	def getSelection():
3047	try:
3048	return G2frame.dataDisplay.GetSelection()
3049	except AttributeError:
3050	G2frame.G2plotNB.status.SetStatusText('Select this from Phase data window!')
3051	return 0
3052
3053	def SetViewPointText(VP):
3054	page = getSelection()
3055	if page:
3056	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
3057	G2frame.dataDisplay.viewPoint.SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
3058
3059	def SetRBOrigText():
3060	page = getSelection()
3061	if page:
3062	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
3063	for i,sizer in enumerate(testRBObj['Sizers']['Xsizers']):
3064	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orig'][0][i]))
3065
3066	def SetRBOrienText():
3067	page = getSelection()
3068	if page:
3069	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
3070	for i,sizer in enumerate(testRBObj['Sizers']['Osizers']):
3071	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orient'][0][i]))
3072
3073	def SetViewDirText(VD):
3074	page = getSelection()
3075	if page:
3076	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
3077	G2frame.dataDisplay.viewDir.SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
3078
3079	def SetMapPeaksText(mapPeaks):
3080	page = getSelection()
3081	if page:
3082	if G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
3083	G2frame.MapPeaksTable.SetData(mapPeaks)
3084	panel = G2frame.dataDisplay.GetPage(page).GetChildren()
3085	names = [child.GetName() for child in panel]
3086	panel[names.index('grid window')].Refresh()
3087
3088	def ClearSelectedAtoms():
3089	page = getSelection()
3090	if page:
3091	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
3092	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Draw Atoms
3093	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
3094	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
3095	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
3096	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
3097
3098
3099	def SetSelectedAtoms(ind,Add=False):
3100	page = getSelection()
3101	if page:
3102	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
3103	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add) #this is the Atoms grid in Draw Atoms
3104	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
3105	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add)
3106	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
3107	Id = drawAtoms[ind][-3]
3108	for i,atom in enumerate(atomData):
3109	if atom[-1] == Id:
3110	G2frame.dataDisplay.GetPage(page).SelectRow(i) #this is the Atoms grid in Atoms
3111
3112	def GetSelectedAtoms():
3113	page = getSelection()
3114	Ind = []
3115	if page:
3116	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
3117	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Draw Atoms
3118	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
3119	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows()
3120	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
3121	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Atoms
3122	return Ind
3123
3124	def SetBackground():
3125	R,G,B,A = Page.camera['backColor']
3126	glClearColor(R,G,B,A)
3127	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
3128
3129	def SetLights():
3130	glEnable(GL_DEPTH_TEST)
3131	glShadeModel(GL_SMOOTH)
3132	glEnable(GL_LIGHTING)
3133	glEnable(GL_LIGHT0)
3134	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
3135	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
3136	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
3137
3138	def GetRoll(newxy,rho):
3139	Q = drawingData['Quaternion']
3140	dxy = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,newxy+[0,]))
3141	dxy = np.array(dxy*rho.shape)
3142	roll = np.where(dxy>0.5,1,np.where(dxy<-.5,-1,0))
3143	return roll
3144
3145	def SetMapRoll(newxy):
3146	rho = mapData['rho']
3147	roll = GetRoll(newxy,rho)
3148	mapData['rho'] = np.roll(np.roll(np.roll(rho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2)
3149	drawingData['oldxy'] = list(newxy)
3150
3151	def SetPeakRoll(newxy):
3152	rho = mapData['rho']
3153	roll = GetRoll(newxy,rho)
3154	steps = 1./np.array(rho.shape)
3155	dxy = roll*steps
3156	for peak in mapPeaks:
3157	peak[1:4] += dxy
3158	peak[1:4] %= 1.
3159	peak[4] = np.sqrt(np.sum(np.inner(Amat,peak[1:4])**2))
3160
3161	def SetTranslation(newxy):
3162	#first get translation vector in screen coords.
3163	oldxy = drawingData['oldxy']
3164	if not len(oldxy): oldxy = list(newxy)
3165	dxy = newxy-oldxy
3166	drawingData['oldxy'] = list(newxy)
3167	V = np.array([-dxy[0],dxy[1],0.])
3168	#then transform to rotated crystal coordinates & apply to view point
3169	Q = drawingData['Quaternion']
3170	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
3171	Tx,Ty,Tz = drawingData['viewPoint'][0]
3172	Tx += V[0]*0.01
3173	Ty += V[1]*0.01
3174	Tz += V[2]*0.01
3175	drawingData['viewPoint'][0] = Tx,Ty,Tz
3176	SetViewPointText([Tx,Ty,Tz])
3177
3178	def SetRBTranslation(newxy):
3179	#first get translation vector in screen coords.
3180	oldxy = drawingData['oldxy']
3181	if not len(oldxy): oldxy = list(newxy)
3182	dxy = newxy-oldxy
3183	drawingData['oldxy'] = list(newxy)
3184	V = np.array([-dxy[0],dxy[1],0.])
3185	#then transform to rotated crystal coordinates & apply to RB origin
3186	Q = drawingData['Quaternion']
3187	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
3188	Tx,Ty,Tz = rbObj['Orig'][0]
3189	Tx -= V[0]*0.01
3190	Ty -= V[1]*0.01
3191	Tz -= V[2]*0.01
3192	rbObj['Orig'][0] = Tx,Ty,Tz
3193	SetRBOrigText()
3194
3195	def SetRotation(newxy):
3196	#first get rotation vector in screen coords. & angle increment
3197	oldxy = drawingData['oldxy']
3198	if not len(oldxy): oldxy = list(newxy)
3199	dxy = newxy-oldxy
3200	drawingData['oldxy'] = list(newxy)
3201	V = np.array([dxy[1],dxy[0],0.])
3202	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
3203	# next transform vector back to xtal coordinates via inverse quaternion
3204	# & make new quaternion
3205	Q = drawingData['Quaternion']
3206	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
3207	DQ = G2mth.AVdeg2Q(A,V)
3208	Q = G2mth.prodQQ(Q,DQ)
3209	drawingData['Quaternion'] = Q
3210	# finally get new view vector - last row of rotation matrix
3211	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
3212	VD /= np.sqrt(np.sum(VD**2))
3213	drawingData['viewDir'] = VD
3214	SetViewDirText(VD)
3215
3216	def SetRotationZ(newxy):
3217	#first get rotation vector (= view vector) in screen coords. & angle increment
3218	View = glGetIntegerv(GL_VIEWPORT)
3219	cent = [View[2]/2,View[3]/2]
3220	oldxy = drawingData['oldxy']
3221	if not len(oldxy): oldxy = list(newxy)
3222	dxy = newxy-oldxy
3223	drawingData['oldxy'] = list(newxy)
3224	V = drawingData['viewDir']
3225	A = [0,0]
3226	A[0] = dxy[1]*.25
3227	A[1] = dxy[0]*.25
3228	if newxy[0] > cent[0]:
3229	A[0] *= -1
3230	if newxy[1] < cent[1]:
3231	A[1] *= -1
3232	# next transform vector back to xtal coordinates & make new quaternion
3233	Q = drawingData['Quaternion']
3234	V = np.inner(Amat,V)
3235	Qx = G2mth.AVdeg2Q(A[0],V)
3236	Qy = G2mth.AVdeg2Q(A[1],V)
3237	Q = G2mth.prodQQ(Q,Qx)
3238	Q = G2mth.prodQQ(Q,Qy)
3239	drawingData['Quaternion'] = Q
3240
3241	def SetRBRotation(newxy):
3242	#first get rotation vector in screen coords. & angle increment
3243	oldxy = drawingData['oldxy']
3244	if not len(oldxy): oldxy = list(newxy)
3245	dxy = newxy-oldxy
3246	drawingData['oldxy'] = list(newxy)
3247	V = np.array([dxy[1],dxy[0],0.])
3248	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
3249	# next transform vector back to xtal coordinates via inverse quaternion
3250	# & make new quaternion
3251	Q = rbObj['Orient'][0] #rotate RB to Cart
3252	QC = drawingData['Quaternion'] #rotate Cart to drawing
3253	V = G2mth.prodQVQ(G2mth.invQ(QC),V)
3254	V = G2mth.prodQVQ(G2mth.invQ(Q),V)
3255	DQ = G2mth.AVdeg2Q(A,V)
3256	Q = G2mth.prodQQ(Q,DQ)
3257	rbObj['Orient'][0] = Q
3258	SetRBOrienText()
3259
3260	def SetRBRotationZ(newxy):
3261	#first get rotation vector (= view vector) in screen coords. & angle increment
3262	View = glGetIntegerv(GL_VIEWPORT)
3263	cent = [View[2]/2,View[3]/2]
3264	oldxy = drawingData['oldxy']
3265	if not len(oldxy): oldxy = list(newxy)
3266	dxy = newxy-oldxy
3267	drawingData['oldxy'] = list(newxy)
3268	V = drawingData['viewDir']
3269	A = [0,0]
3270	A[0] = dxy[1]*.25
3271	A[1] = dxy[0]*.25
3272	if newxy[0] < cent[0]:
3273	A[0] *= -1
3274	if newxy[1] > cent[1]:
3275	A[1] *= -1
3276	# next transform vector back to RB coordinates & make new quaternion
3277	Q = rbObj['Orient'][0] #rotate RB to cart
3278	V = np.inner(Amat,V)
3279	V = -G2mth.prodQVQ(G2mth.invQ(Q),V)
3280	Qx = G2mth.AVdeg2Q(A[0],V)
3281	Qy = G2mth.AVdeg2Q(A[1],V)
3282	Q = G2mth.prodQQ(Q,Qx)
3283	Q = G2mth.prodQQ(Q,Qy)
3284	rbObj['Orient'][0] = Q
3285	SetRBOrienText()
3286
3287	def RenderBox():
3288	glEnable(GL_COLOR_MATERIAL)
3289	glLineWidth(2)
3290	glEnable(GL_BLEND)
3291	glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
3292	glEnable(GL_LINE_SMOOTH)
3293	glBegin(GL_LINES)
3294	for line,color in zip(uEdges,uColors):
3295	glColor3ubv(color)
3296	glVertex3fv(line[0])
3297	glVertex3fv(line[1])
3298	glEnd()
3299	glColor4ubv([0,0,0,0])
3300	glDisable(GL_LINE_SMOOTH)
3301	glDisable(GL_BLEND)
3302	glDisable(GL_COLOR_MATERIAL)
3303
3304	def RenderUnitVectors(x,y,z):
3305	xyz = np.array([x,y,z])
3306	glEnable(GL_COLOR_MATERIAL)
3307	glLineWidth(1)
3308	glPushMatrix()
3309	glTranslate(x,y,z)
3310	glScalef(1/cell[0],1/cell[1],1/cell[2])
3311	glBegin(GL_LINES)
3312	for line,color in zip(uEdges,uColors)[:3]:
3313	glColor3ubv(color)
3314	glVertex3fv(-line[1]/2.)
3315	glVertex3fv(line[1]/2.)
3316	glEnd()
3317	glPopMatrix()
3318	glColor4ubv([0,0,0,0])
3319	glDisable(GL_COLOR_MATERIAL)
3320
3321	def RenderSphere(x,y,z,radius,color):
3322	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3323	glPushMatrix()
3324	glTranslate(x,y,z)
3325	glMultMatrixf(B4mat.T)
3326	q = gluNewQuadric()
3327	gluSphere(q,radius,20,10)
3328	glPopMatrix()
3329
3330	def RenderDots(XYZ,RC):
3331	glEnable(GL_COLOR_MATERIAL)
3332	XYZ = np.array(XYZ)
3333	glPushMatrix()
3334	for xyz,rc in zip(XYZ,RC):
3335	x,y,z = xyz
3336	r,c = rc
3337	glColor3ubv(c)
3338	glPointSize(r*50)
3339	glBegin(GL_POINTS)
3340	glVertex3fv(xyz)
3341	glEnd()
3342	glPopMatrix()
3343	glColor4ubv([0,0,0,0])
3344	glDisable(GL_COLOR_MATERIAL)
3345
3346	def RenderSmallSphere(x,y,z,radius,color):
3347	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3348	glPushMatrix()
3349	glTranslate(x,y,z)
3350	glMultMatrixf(B4mat.T)
3351	q = gluNewQuadric()
3352	gluSphere(q,radius,4,2)
3353	glPopMatrix()
3354
3355	def RenderEllipsoid(x,y,z,ellipseProb,E,R4,color):
3356	s1,s2,s3 = E
3357	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3358	glPushMatrix()
3359	glTranslate(x,y,z)
3360	glMultMatrixf(B4mat.T)
3361	glMultMatrixf(R4.T)
3362	glEnable(GL_NORMALIZE)
3363	glScale(s1,s2,s3)
3364	q = gluNewQuadric()
3365	gluSphere(q,ellipseProb,20,10)
3366	glDisable(GL_NORMALIZE)
3367	glPopMatrix()
3368
3369	def RenderBonds(x,y,z,Bonds,radius,color,slice=20):
3370	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3371	glPushMatrix()
3372	glTranslate(x,y,z)
3373	glMultMatrixf(B4mat.T)
3374	for bond in Bonds:
3375	glPushMatrix()
3376	Dx = np.inner(Amat,bond)
3377	Z = np.sqrt(np.sum(Dx**2))
3378	if Z:
3379	azm = atan2d(-Dx[1],-Dx[0])
3380	phi = acosd(Dx[2]/Z)
3381	glRotate(-azm,0,0,1)
3382	glRotate(phi,1,0,0)
3383	q = gluNewQuadric()
3384	gluCylinder(q,radius,radius,Z,slice,2)
3385	glPopMatrix()
3386	glPopMatrix()
3387
3388	def RenderLines(x,y,z,Bonds,color):
3389	glShadeModel(GL_FLAT)
3390	xyz = np.array([x,y,z])
3391	glEnable(GL_COLOR_MATERIAL)
3392	glLineWidth(1)
3393	glColor3fv(color)
3394	glPushMatrix()
3395	glBegin(GL_LINES)
3396	for bond in Bonds:
3397	glVertex3fv(xyz)
3398	glVertex3fv(xyz+bond)
3399	glEnd()
3400	glColor4ubv([0,0,0,0])
3401	glPopMatrix()
3402	glDisable(GL_COLOR_MATERIAL)
3403	glShadeModel(GL_SMOOTH)
3404
3405	def RenderPolyhedra(x,y,z,Faces,color):
3406	glShadeModel(GL_FLAT)
3407	glPushMatrix()
3408	glTranslate(x,y,z)
3409	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3410	glShadeModel(GL_SMOOTH)
3411	glMultMatrixf(B4mat.T)
3412	for face,norm in Faces:
3413	glPolygonMode(GL_FRONT_AND_BACK,GL_FILL)
3414	glFrontFace(GL_CW)
3415	glNormal3fv(norm)
3416	glBegin(GL_TRIANGLES)
3417	for vert in face:
3418	glVertex3fv(vert)
3419	glEnd()
3420	glPopMatrix()
3421	glShadeModel(GL_SMOOTH)
3422
3423	def RenderMapPeak(x,y,z,color,den):
3424	glShadeModel(GL_FLAT)
3425	xyz = np.array([x,y,z])
3426	glEnable(GL_COLOR_MATERIAL)
3427	glLineWidth(3)
3428	glColor3fv(color*den/255)
3429	glPushMatrix()
3430	glBegin(GL_LINES)
3431	for vec in mapPeakVecs:
3432	glVertex3fv(vec[0]+xyz)
3433	glVertex3fv(vec[1]+xyz)
3434	glEnd()
3435	glColor4ubv([0,0,0,0])
3436	glPopMatrix()
3437	glDisable(GL_COLOR_MATERIAL)
3438	glShadeModel(GL_SMOOTH)
3439
3440	def RenderBackbone(Backbone,BackboneColor,radius):
3441	glPushMatrix()
3442	glMultMatrixf(B4mat.T)
3443	glEnable(GL_COLOR_MATERIAL)
3444	glShadeModel(GL_SMOOTH)
3445	gleSetJoinStyle(TUBE_NORM_EDGE \| TUBE_JN_ANGLE \| TUBE_JN_CAP)
3446	glePolyCylinder(Backbone,BackboneColor,radius)
3447	glPopMatrix()
3448	glDisable(GL_COLOR_MATERIAL)
3449
3450	def RenderLabel(x,y,z,label,r,color,matRot):
3451	'''
3452	color wx.Color object
3453	'''
3454	glPushMatrix()
3455	glTranslate(x,y,z)
3456	glMultMatrixf(B4mat.T)
3457	glDisable(GL_LIGHTING)
3458	glRasterPos3f(0,0,0)
3459	glMultMatrixf(matRot)
3460	glRotate(180,1,0,0) #fix to flip about x-axis
3461	text = gltext.Text(text=label,font=Font,foreground=color)
3462	text.draw_text(scale=0.025)
3463	glEnable(GL_LIGHTING)
3464	glPopMatrix()
3465
3466	def RenderMap(rho,rhoXYZ,indx,Rok):
3467	glShadeModel(GL_FLAT)
3468	cLevel = drawingData['contourLevel']
3469	XYZ = []
3470	RC = []
3471	for i,xyz in enumerate(rhoXYZ):
3472	if not Rok[i]:
3473	x,y,z = xyz
3474	I,J,K = indx[i]
3475	alpha = 1.0
3476	if cLevel < 1.:
3477	alpha = (abs(rho[I,J,K])/mapData['rhoMax']-cLevel)/(1.-cLevel)
3478	if rho[I,J,K] < 0.:
3479	XYZ.append(xyz)
3480	RC.append([0.1*alpha,Rd])
3481	else:
3482	XYZ.append(xyz)
3483	RC.append([0.1*alpha,Gr])
3484	RenderDots(XYZ,RC)
3485	glShadeModel(GL_SMOOTH)
3486
3487	def Draw(caller=''):
3488	#useful debug?
3489	# if caller:
3490	# print caller
3491	# end of useful debug
3492	mapData = generalData['Map']
3493	pageName = ''
3494	page = getSelection()
3495	if page:
3496	pageName = G2frame.dataDisplay.GetPageText(page)
3497	rhoXYZ = []
3498	if len(mapData['rho']):
3499	VP = np.array(drawingData['viewPoint'][0])-np.array([.5,.5,.5])
3500	contLevel = drawingData['contourLevel']*mapData['rhoMax']
3501	if 'delt-F' in mapData['MapType']:
3502	rho = ma.array(mapData['rho'],mask=(np.abs(mapData['rho'])<contLevel))
3503	else:
3504	rho = ma.array(mapData['rho'],mask=(mapData['rho']<contLevel))
3505	steps = 1./np.array(rho.shape)
3506	incre = np.where(VP>=0,VP%steps,VP%steps-steps)
3507	Vsteps = -np.array(VP/steps,dtype='i')
3508	rho = np.roll(np.roll(np.roll(rho,Vsteps[0],axis=0),Vsteps[1],axis=1),Vsteps[2],axis=2)
3509	indx = np.array(ma.nonzero(rho)).T
3510	rhoXYZ = indx*steps+VP-incre
3511	Nc = len(rhoXYZ)
3512	rcube = 2000.Vol/(ForthirdPINc)
3513	rmax = math.exp(math.log(rcube)/3.)**2
3514	radius = min(drawingData['mapSize']**2,rmax)
3515	view = np.array(drawingData['viewPoint'][0])
3516	Rok = np.sum(np.inner(Amat,rhoXYZ-view).T**2,axis=1)>radius
3517	Ind = GetSelectedAtoms()
3518	VS = np.array(Page.canvas.GetSize())
3519	aspect = float(VS[0])/float(VS[1])
3520	cPos = drawingData['cameraPos']
3521	Zclip = drawingData['Zclip']*cPos/200.
3522	Q = drawingData['Quaternion']
3523	Tx,Ty,Tz = drawingData['viewPoint'][0]
3524	cx,ct,cs,ci = drawingData['atomPtrs']
3525	bondR = drawingData['bondRadius']
3526	G,g = G2lat.cell2Gmat(cell)
3527	GS = G
3528	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
3529	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
3530	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
3531	ellipseProb = G2lat.criticalEllipse(drawingData['ellipseProb']/100.)
3532
3533	SetBackground()
3534	glInitNames()
3535	glPushName(0)
3536
3537	glMatrixMode(GL_PROJECTION)
3538	glLoadIdentity()
3539	glViewport(0,0,VS[0],VS[1])
3540	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
3541	gluLookAt(0,0,cPos,0,0,0,0,1,0)
3542	SetLights()
3543
3544	glMatrixMode(GL_MODELVIEW)
3545	glLoadIdentity()
3546	matRot = G2mth.Q2Mat(Q)
3547	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3548	glMultMatrixf(matRot.T)
3549	glMultMatrixf(A4mat.T)
3550	glTranslate(-Tx,-Ty,-Tz)
3551	if drawingData['unitCellBox']:
3552	RenderBox()
3553	if drawingData['showABC']:
3554	x,y,z = drawingData['viewPoint'][0]
3555	RenderUnitVectors(x,y,z)
3556	Backbones = {}
3557	BackboneColor = []
3558	time0 = time.time()
3559	# glEnable(GL_BLEND)
3560	# glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
3561	for iat,atom in enumerate(drawingData['Atoms']):
3562	x,y,z = atom[cx:cx+3]
3563	Bonds = atom[-2]
3564	Faces = atom[-1]
3565	try:
3566	atNum = generalData['AtomTypes'].index(atom[ct])
3567	except ValueError:
3568	atNum = -1
3569	CL = atom[cs+2]
3570	atColor = np.array(CL)/255.
3571	if drawingData['showRigidBodies'] and atom[ci] in rbAtmDict:
3572	bndColor = Or
3573	else:
3574	bndColor = atColor
3575	if iat in Ind and G2frame.dataDisplay.GetPageText(getSelection()) != 'Map peaks':
3576	atColor = np.array(Gr)/255.
3577	# color += [.25,]
3578	radius = 0.5
3579	if atom[cs] != '':
3580	try:
3581	glLoadName(atom[-3])
3582	except: #problem with old files - missing code
3583	pass
3584	if 'balls' in atom[cs]:
3585	vdwScale = drawingData['vdwScale']
3586	ballScale = drawingData['ballScale']
3587	if atNum < 0:
3588	radius = 0.2
3589	elif 'H' == atom[ct]:
3590	if drawingData['showHydrogen']:
3591	if 'vdW' in atom[cs] and atNum >= 0:
3592	radius = vdwScale*generalData['vdWRadii'][atNum]
3593	else:
3594	radius = ballScale*drawingData['sizeH']
3595	else:
3596	radius = 0.0
3597	else:
3598	if 'vdW' in atom[cs]:
3599	radius = vdwScale*generalData['vdWRadii'][atNum]
3600	else:
3601	radius = ballScale*generalData['BondRadii'][atNum]
3602	RenderSphere(x,y,z,radius,atColor)
3603	if 'sticks' in atom[cs]:
3604	RenderBonds(x,y,z,Bonds,bondR,bndColor)
3605	elif 'ellipsoids' in atom[cs]:
3606	RenderBonds(x,y,z,Bonds,bondR,bndColor)
3607	if atom[cs+3] == 'A':
3608	Uij = atom[cs+5:cs+11]
3609	U = np.multiply(G2spc.Uij2U(Uij),GS)
3610	U = np.inner(Amat,np.inner(U,Amat).T)
3611	E,R = nl.eigh(U)
3612	R4 = np.concatenate((np.concatenate((R,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3613	E = np.sqrt(E)
3614	if atom[ct] == 'H' and not drawingData['showHydrogen']:
3615	pass
3616	else:
3617	RenderEllipsoid(x,y,z,ellipseProb,E,R4,atColor)
3618	else:
3619	if atom[ct] == 'H' and not drawingData['showHydrogen']:
3620	pass
3621	else:
3622	radius = ellipseProb*math.sqrt(abs(atom[cs+4]))
3623	RenderSphere(x,y,z,radius,atColor)
3624	elif 'lines' in atom[cs]:
3625	radius = 0.1
3626	RenderLines(x,y,z,Bonds,bndColor)
3627	# RenderBonds(x,y,z,Bonds,0.05,color,6)
3628	elif atom[cs] == 'sticks':
3629	radius = 0.1
3630	RenderBonds(x,y,z,Bonds,bondR,bndColor)
3631	elif atom[cs] == 'polyhedra':
3632	RenderPolyhedra(x,y,z,Faces,atColor)
3633	elif atom[cs] == 'backbone':
3634	if atom[ct-1].split()[0] in ['C','N']:
3635	if atom[2] not in Backbones:
3636	Backbones[atom[2]] = []
3637	Backbones[atom[2]].append(list(np.inner(Amat,np.array([x,y,z]))))
3638	BackboneColor.append(list(atColor))
3639
3640	if atom[cs+1] == 'type':
3641	RenderLabel(x,y,z,' '+atom[ct],radius,wxGreen,matRot)
3642	elif atom[cs+1] == 'name':
3643	RenderLabel(x,y,z,' '+atom[ct-1],radius,wxGreen,matRot)
3644	elif atom[cs+1] == 'number':
3645	RenderLabel(x,y,z,' '+str(iat),radius,wxGreen,matRot)
3646	elif atom[cs+1] == 'residue' and atom[ct-1] == 'CA':
3647	RenderLabel(x,y,z,' '+atom[ct-4],radius,wxGreen,matRot)
3648	elif atom[cs+1] == '1-letter' and atom[ct-1] == 'CA':
3649	RenderLabel(x,y,z,' '+atom[ct-3],radius,wxGreen,matRot)
3650	elif atom[cs+1] == 'chain' and atom[ct-1] == 'CA':
3651	RenderLabel(x,y,z,' '+atom[ct-2],radius,wxGreen,matRot)
3652	# glDisable(GL_BLEND)
3653	if len(rhoXYZ):
3654	RenderMap(rho,rhoXYZ,indx,Rok)
3655	if len(mapPeaks):
3656	XYZ = mapPeaks.T[1:4].T
3657	mapBonds = FindPeaksBonds(XYZ)
3658	for ind,[mag,x,y,z,d] in enumerate(mapPeaks):
3659	if ind in Ind and pageName == 'Map peaks':
3660	RenderMapPeak(x,y,z,Gr,1.0)
3661	else:
3662	RenderMapPeak(x,y,z,Wt,mag/peakMax)
3663	if showBonds:
3664	RenderLines(x,y,z,mapBonds[ind],Wt)
3665	if len(testRBObj) and pageName == 'RB Models':
3666	XYZ = G2mth.UpdateRBXYZ(Bmat,testRBObj['rbObj'],testRBObj['rbData'],testRBObj['rbType'])[0]
3667	rbBonds = FindPeaksBonds(XYZ)
3668	for ind,[x,y,z] in enumerate(XYZ):
3669	aType = testRBObj['rbAtTypes'][ind]
3670	name = ' '+aType+str(ind)
3671	color = np.array(testRBObj['AtInfo'][aType][1])
3672	RenderSphere(x,y,z,0.2,color/255.)
3673	RenderBonds(x,y,z,rbBonds[ind],0.03,Gr)
3674	RenderLabel(x,y,z,name,0.2,wxOrange,matRot)
3675	if len(mcsaModels) > 1 and pageName == 'MC/SA': #skip the default MD entry
3676	for ind,[x,y,z] in enumerate(mcsaXYZ):
3677	aType = mcsaTypes[ind]
3678	name = ' '+aType+str(ind)
3679	color = np.array(MCSA['AtInfo'][aType][1])
3680	RenderSphere(x,y,z,0.2,color/255.)
3681	RenderBonds(x,y,z,mcsaBonds[ind],0.03,Gr)
3682	RenderLabel(x,y,z,name,0.2,wxOrange,matRot)
3683	if Backbones:
3684	for chain in Backbones:
3685	Backbone = Backbones[chain]
3686	RenderBackbone(Backbone,BackboneColor,bondR)
3687	# print time.time()-time0
3688	Page.canvas.SwapBuffers()
3689
3690	def OnSize(event):
3691	Draw('size')
3692
3693	def OnFocus(event): #not needed?? Bind commented out below
3694	Draw('focus')
3695
3696	try:
3697	plotNum = G2frame.G2plotNB.plotList.index(generalData['Name'])
3698	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3699	except ValueError:
3700	Plot = G2frame.G2plotNB.addOgl(generalData['Name'])
3701	plotNum = G2frame.G2plotNB.plotList.index(generalData['Name'])
3702	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3703	Page.views = False
3704	view = False
3705	altDown = False
3706	Font = Page.GetFont()
3707	Page.SetFocus()
3708	Page.Choice = None
3709	if mapData['Flip']:
3710	choice = [' save as/key:','jpeg','tiff','bmp','c: center on 1/2,1/2,1/2',
3711	'u: roll up','d: roll down','l: roll left','r: roll right']
3712	else:
3713	choice = [' save as/key:','jpeg','tiff','bmp','c: center on 1/2,1/2,1/2','n: next','p: previous']
3714	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
3715	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
3716	cb.SetValue(' save as/key:')
3717	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
3718	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
3719	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
3720	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
3721	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
3722	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
3723	Page.canvas.Bind(wx.EVT_SIZE, OnSize)
3724	# Page.canvas.Bind(wx.EVT_SET_FOCUS, OnFocus)
3725	Page.camera['position'] = drawingData['cameraPos']
3726	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
3727	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
3728	try:
3729	Page.canvas.SetCurrent()
3730	except:
3731	pass
3732	Draw('main')
3733
3734	################################################################################
3735	#### Plot Rigid Body
3736	################################################################################
3737
3738	def PlotRigidBody(G2frame,rbType,AtInfo,rbData,defaults):
3739	'''RB plotting package. Can show rigid body structures as balls & sticks
3740	'''
3741
3742	def FindBonds(XYZ):
3743	rbTypes = rbData['rbTypes']
3744	Radii = []
3745	for Atype in rbTypes:
3746	Radii.append(AtInfo[Atype][0])
3747	if Atype == 'H':
3748	Radii[-1] = 0.5
3749	Radii = np.array(Radii)
3750	Bonds = [[] for i in range(len(Radii))]
3751	for i,xyz in enumerate(XYZ):
3752	Dx = XYZ-xyz
3753	dist = np.sqrt(np.sum(Dx**2,axis=1))
3754	sumR = Radii[i]+Radii
3755	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
3756	for j in IndB[0]:
3757	Bonds[i].append(Dx[j]*Radii[i]/sumR[j])
3758	Bonds[j].append(-Dx[j]*Radii[j]/sumR[j])
3759	return Bonds
3760
3761	Wt = np.array([255,255,255])
3762	Rd = np.array([255,0,0])
3763	Gr = np.array([0,255,0])
3764	Bl = np.array([0,0,255])
3765	uBox = np.array([[0,0,0],[1,0,0],[0,1,0],[0,0,1]])
3766	uEdges = np.array([[uBox[0],uBox[1]],[uBox[0],uBox[2]],[uBox[0],uBox[3]]])
3767	uColors = [Rd,Gr,Bl]
3768	if rbType == 'Vector':
3769	atNames = [str(i)+':'+Ty for i,Ty in enumerate(rbData['rbTypes'])]
3770	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
3771	for imag,mag in enumerate(rbData['VectMag']):
3772	XYZ += mag*rbData['rbVect'][imag]
3773	Bonds = FindBonds(XYZ)
3774	elif rbType == 'Residue':
3775	# atNames = [str(i)+':'+Ty for i,Ty in enumerate(rbData['atNames'])]
3776	atNames = rbData['atNames']
3777	XYZ = np.copy(rbData['rbXYZ']) #don't mess with original!
3778	Seq = rbData['rbSeq']
3779	for ia,ib,ang,mv in Seq:
3780	va = XYZ[ia]-XYZ[ib]
3781	Q = G2mth.AVdeg2Q(ang,va)
3782	for im in mv:
3783	vb = XYZ[im]-XYZ[ib]
3784	vb = G2mth.prodQVQ(Q,vb)
3785	XYZ[im] = XYZ[ib]+vb
3786	Bonds = FindBonds(XYZ)
3787	elif rbType == 'Z-matrix':
3788	pass
3789
3790	# def SetRBOrigin():
3791	# page = getSelection()
3792	# if page:
3793	# if G2frame.dataDisplay.GetPageText(page) == 'Rigid bodies':
3794	# G2frame.MapPeaksTable.SetData(mapPeaks)
3795	# panel = G2frame.dataDisplay.GetPage(page).GetChildren()
3796	# names = [child.GetName() for child in panel]
3797	# panel[names.index('grid window')].Refresh()
3798
3799	def OnMouseDown(event):
3800	xy = event.GetPosition()
3801	defaults['oldxy'] = list(xy)
3802
3803	def OnMouseMove(event):
3804	newxy = event.GetPosition()
3805
3806	if event.Dragging():
3807	if event.LeftIsDown():
3808	SetRotation(newxy)
3809	Q = defaults['Quaternion']
3810	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3811	# elif event.RightIsDown():
3812	# SetRBOrigin(newxy)
3813	elif event.MiddleIsDown():
3814	SetRotationZ(newxy)
3815	Q = defaults['Quaternion']
3816	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3817	Draw('move')
3818
3819	def OnMouseWheel(event):
3820	defaults['cameraPos'] += event.GetWheelRotation()/24
3821	defaults['cameraPos'] = max(10,min(500,defaults['cameraPos']))
3822	G2frame.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(defaults['cameraPos']),1)
3823	Draw('wheel')
3824
3825	def SetBackground():
3826	R,G,B,A = Page.camera['backColor']
3827	glClearColor(R,G,B,A)
3828	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
3829
3830	def SetLights():
3831	glEnable(GL_DEPTH_TEST)
3832	glShadeModel(GL_FLAT)
3833	glEnable(GL_LIGHTING)
3834	glEnable(GL_LIGHT0)
3835	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
3836	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
3837	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
3838
3839	# def SetRBOrigin(newxy):
3840	##first get translation vector in screen coords.
3841	# oldxy = defaults['oldxy']
3842	# if not len(oldxy): oldxy = list(newxy)
3843	# dxy = newxy-oldxy
3844	# defaults['oldxy'] = list(newxy)
3845	# V = np.array([dxy[0],-dxy[1],0.])/100.
3846	# Q = defaults['Quaternion']
3847	# V = G2mth.prodQVQ(G2mth.invQ(Q),V)
3848	# rbData['rbXYZ'] += V
3849	# PlotRigidBody(G2frame,rbType,AtInfo,rbData,defaults)
3850	#
3851	def SetRotation(newxy):
3852	#first get rotation vector in screen coords. & angle increment
3853	oldxy = defaults['oldxy']
3854	if not len(oldxy): oldxy = list(newxy)
3855	dxy = newxy-oldxy
3856	defaults['oldxy'] = list(newxy)
3857	V = np.array([dxy[1],dxy[0],0.])
3858	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
3859	# next transform vector back to xtal coordinates via inverse quaternion
3860	# & make new quaternion
3861	Q = defaults['Quaternion']
3862	V = G2mth.prodQVQ(G2mth.invQ(Q),V)
3863	DQ = G2mth.AVdeg2Q(A,V)
3864	Q = G2mth.prodQQ(Q,DQ)
3865	defaults['Quaternion'] = Q
3866	# finally get new view vector - last row of rotation matrix
3867	VD = G2mth.Q2Mat(Q)[2]
3868	VD /= np.sqrt(np.sum(VD**2))
3869	defaults['viewDir'] = VD
3870
3871	def SetRotationZ(newxy):
3872	#first get rotation vector (= view vector) in screen coords. & angle increment
3873	View = glGetIntegerv(GL_VIEWPORT)
3874	cent = [View[2]/2,View[3]/2]
3875	oldxy = defaults['oldxy']
3876	if not len(oldxy): oldxy = list(newxy)
3877	dxy = newxy-oldxy
3878	defaults['oldxy'] = list(newxy)
3879	V = defaults['viewDir']
3880	A = [0,0]
3881	A[0] = dxy[1]*.25
3882	A[1] = dxy[0]*.25
3883	if newxy[0] > cent[0]:
3884	A[0] *= -1
3885	if newxy[1] < cent[1]:
3886	A[1] *= -1
3887	# next transform vector back to xtal coordinates & make new quaternion
3888	Q = defaults['Quaternion']
3889	Qx = G2mth.AVdeg2Q(A[0],V)
3890	Qy = G2mth.AVdeg2Q(A[1],V)
3891	Q = G2mth.prodQQ(Q,Qx)
3892	Q = G2mth.prodQQ(Q,Qy)
3893	defaults['Quaternion'] = Q
3894
3895	def RenderUnitVectors(x,y,z):
3896	xyz = np.array([x,y,z])
3897	glEnable(GL_COLOR_MATERIAL)
3898	glLineWidth(1)
3899	glPushMatrix()
3900	glTranslate(x,y,z)
3901	glBegin(GL_LINES)
3902	for line,color in zip(uEdges,uColors):
3903	glColor3ubv(color)
3904	glVertex3fv(-line[1])
3905	glVertex3fv(line[1])
3906	glEnd()
3907	glPopMatrix()
3908	glColor4ubv([0,0,0,0])
3909	glDisable(GL_COLOR_MATERIAL)
3910
3911	def RenderSphere(x,y,z,radius,color):
3912	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3913	glPushMatrix()
3914	glTranslate(x,y,z)
3915	q = gluNewQuadric()
3916	gluSphere(q,radius,20,10)
3917	glPopMatrix()
3918
3919	def RenderBonds(x,y,z,Bonds,radius,color,slice=20):
3920	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3921	glPushMatrix()
3922	glTranslate(x,y,z)
3923	for Dx in Bonds:
3924	glPushMatrix()
3925	Z = np.sqrt(np.sum(Dx**2))
3926	if Z:
3927	azm = atan2d(-Dx[1],-Dx[0])
3928	phi = acosd(Dx[2]/Z)
3929	glRotate(-azm,0,0,1)
3930	glRotate(phi,1,0,0)
3931	q = gluNewQuadric()
3932	gluCylinder(q,radius,radius,Z,slice,2)
3933	glPopMatrix()
3934	glPopMatrix()
3935
3936	def RenderLabel(x,y,z,label,matRot):
3937	glPushMatrix()
3938	glTranslate(x,y,z)
3939	glDisable(GL_LIGHTING)
3940	glRasterPos3f(0,0,0)
3941	glMultMatrixf(matRot)
3942	glRotate(180,1,0,0) #fix to flip about x-axis
3943	text = gltext.TextElement(text=label,font=Font,foreground=wx.WHITE)
3944	text.draw_text(scale=0.025)
3945	glEnable(GL_LIGHTING)
3946	glPopMatrix()
3947
3948	def Draw(caller=''):
3949	#useful debug?
3950	# if caller:
3951	# print caller
3952	# end of useful debug
3953	cPos = defaults['cameraPos']
3954	VS = np.array(Page.canvas.GetSize())
3955	aspect = float(VS[0])/float(VS[1])
3956	Zclip = 500.0
3957	Q = defaults['Quaternion']
3958	SetBackground()
3959	glInitNames()
3960	glPushName(0)
3961
3962	glMatrixMode(GL_PROJECTION)
3963	glLoadIdentity()
3964	glViewport(0,0,VS[0],VS[1])
3965	gluPerspective(20.,aspect,1.,500.)
3966	gluLookAt(0,0,cPos,0,0,0,0,1,0)
3967	SetLights()
3968
3969	glMatrixMode(GL_MODELVIEW)
3970	glLoadIdentity()
3971	matRot = G2mth.Q2Mat(Q)
3972	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3973	glMultMatrixf(matRot.T)
3974	RenderUnitVectors(0.,0.,0.)
3975	radius = 0.2
3976	for iat,atom in enumerate(XYZ):
3977	x,y,z = atom
3978	CL = AtInfo[rbData['rbTypes'][iat]][1]
3979	color = np.array(CL)/255.
3980	RenderSphere(x,y,z,radius,color)
3981	RenderBonds(x,y,z,Bonds[iat],0.05,color)
3982	RenderLabel(x,y,z,' '+atNames[iat],matRot)
3983	Page.canvas.SwapBuffers()
3984
3985	def OnSize(event):
3986	Draw('size')
3987
3988	try:
3989	plotNum = G2frame.G2plotNB.plotList.index('Rigid body')
3990	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3991	except ValueError:
3992	Plot = G2frame.G2plotNB.addOgl('Rigid body')
3993	plotNum = G2frame.G2plotNB.plotList.index('Rigid body')
3994	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3995	Page.views = False
3996	view = False
3997	altDown = False
3998	Page.SetFocus()
3999	Font = Page.GetFont()
4000	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
4001	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
4002	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
4003	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
4004	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
4005	Page.canvas.Bind(wx.EVT_SIZE, OnSize)
4006	Page.camera['position'] = defaults['cameraPos']
4007	Page.camera['backColor'] = np.array([0,0,0,0])
4008	Page.canvas.SetCurrent()
4009	Draw('main')

Note: See TracBrowser for help on using the repository browser.

Download in other formats: