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source: MPbranch/GSASIIplot.py @ 496

Last change on this file since 496 was 496, checked in by vondreele, 12 years ago
making 1st multiprocess version of GSAS-II
Property svn:keywords set to `Date Author Revision URL Id`
File size: 117.9 KB

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1	#GSASII plotting routines
2	########### SVN repository information ###################
3	# $Date: 2012-02-24 21:12:00 +0000 (Fri, 24 Feb 2012) $
4	# $Author: vondreele $
5	# $Revision: 496 $
6	# $URL: MPbranch/GSASIIplot.py $
7	# $Id: GSASIIplot.py 496 2012-02-24 21:12:00Z vondreele $
8	########### SVN repository information ###################
9	import math
10	import time
11	import copy
12	import os.path
13	import numpy as np
14	import numpy.linalg as nl
15	import wx
16	import wx.aui
17	import wx.glcanvas
18	import matplotlib as mpl
19	import mpl_toolkits.mplot3d.axes3d as mp3d
20	import GSASIIpath
21	import GSASIIgrid as G2gd
22	import GSASIIimage as G2img
23	import GSASIIpwd as G2pwd
24	import GSASIIIO as G2IO
25	import GSASIIpwdGUI as G2pdG
26	import GSASIIimgGUI as G2imG
27	import GSASIIphsGUI as G2phG
28	import GSASIIlattice as G2lat
29	import GSASIIspc as G2spc
30	import pytexture as ptx
31	from OpenGL.GL import *
32	from OpenGL.GLU import *
33	from OpenGL.GLUT import *
34	from OpenGL.GLE import *
35	from matplotlib.backends.backend_wx import _load_bitmap
36	from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
37	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
38
39	# useful degree trig functions
40	sind = lambda x: math.sin(x*math.pi/180.)
41	cosd = lambda x: math.cos(x*math.pi/180.)
42	tand = lambda x: math.tan(x*math.pi/180.)
43	asind = lambda x: 180.*math.asin(x)/math.pi
44	acosd = lambda x: 180.*math.acos(x)/math.pi
45	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
46	atand = lambda x: 180.*math.atan(x)/math.pi
47	# numpy versions
48	npsind = lambda x: np.sin(x*np.pi/180.)
49	npcosd = lambda x: np.cos(x*np.pi/180.)
50	npacosd = lambda x: 180.*np.arccos(x)/np.pi
51	npasind = lambda x: 180.*np.arcsin(x)/np.pi
52	npatand = lambda x: 180.*np.arctan(x)/np.pi
53	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
54
55	class G2PlotMpl(wx.Panel):
56	def __init__(self,parent,id=-1,dpi=None,**kwargs):
57	wx.Panel.__init__(self,parent,id=id,**kwargs)
58	mpl.rcParams['legend.fontsize'] = 10
59	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,7))
60	self.canvas = Canvas(self,-1,self.figure)
61	self.toolbar = GSASIItoolbar(self.canvas)
62
63	self.toolbar.Realize()
64
65	sizer=wx.BoxSizer(wx.VERTICAL)
66	sizer.Add(self.canvas,1,wx.EXPAND)
67	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
68	self.SetSizer(sizer)
69
70	class G2PlotOgl(wx.Panel):
71	def __init__(self,parent,id=-1,dpi=None,**kwargs):
72	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
73	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
74	self.camera = {}
75	sizer=wx.BoxSizer(wx.VERTICAL)
76	sizer.Add(self.canvas,1,wx.EXPAND)
77	self.SetSizer(sizer)
78
79	class G2Plot3D(wx.Panel):
80	def __init__(self,parent,id=-1,dpi=None,**kwargs):
81	wx.Panel.__init__(self,parent,id=id,**kwargs)
82	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
83	self.canvas = Canvas(self,-1,self.figure)
84	self.toolbar = GSASIItoolbar(self.canvas)
85
86	self.toolbar.Realize()
87
88	sizer=wx.BoxSizer(wx.VERTICAL)
89	sizer.Add(self.canvas,1,wx.EXPAND)
90	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
91	self.SetSizer(sizer)
92
93	class G2PlotNoteBook(wx.Panel):
94	def __init__(self,parent,id=-1):
95	wx.Panel.__init__(self,parent,id=id)
96	#so one can't delete a plot page!!
97	self.nb = wx.aui.AuiNotebook(self, \
98	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
99	sizer = wx.BoxSizer()
100	sizer.Add(self.nb,1,wx.EXPAND)
101	self.SetSizer(sizer)
102	self.status = parent.CreateStatusBar()
103	self.status.SetFieldsCount(2)
104	self.status.SetStatusWidths([150,-1])
105	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
106
107	self.plotList = []
108
109	def addMpl(self,name=""):
110	page = G2PlotMpl(self.nb)
111	self.nb.AddPage(page,name)
112
113	self.plotList.append(name)
114
115	return page.figure
116
117	def add3D(self,name=""):
118	page = G2Plot3D(self.nb)
119	self.nb.AddPage(page,name)
120
121	self.plotList.append(name)
122
123	return page.figure
124
125	def addOgl(self,name=""):
126	page = G2PlotOgl(self.nb)
127	self.nb.AddPage(page,name)
128
129	self.plotList.append(name)
130
131	return page.figure
132
133	def Delete(self,name):
134	try:
135	item = self.plotList.index(name)
136	del self.plotList[item]
137	self.nb.DeletePage(item)
138	except ValueError: #no plot of this name - do nothing
139	return
140
141	def clear(self):
142	while self.nb.GetPageCount():
143	self.nb.DeletePage(0)
144	self.plotList = []
145	self.status.DestroyChildren()
146
147	def Rename(self,oldName,newName):
148	try:
149	item = self.plotList.index(oldName)
150	self.plotList[item] = newName
151	self.nb.SetPageText(item,newName)
152	except ValueError: #no plot of this name - do nothing
153	return
154
155	def OnPageChanged(self,event):
156	if self.plotList:
157	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
158	self.status.DestroyChildren() #get rid of special stuff on status bar
159
160	class GSASIItoolbar(Toolbar):
161	ON_MPL_HELP = wx.NewId()
162	def __init__(self,plotCanvas):
163	Toolbar.__init__(self,plotCanvas)
164	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6
165	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN)
166	help = os.path.join(os.path.split(__file__)[0],'help.ico')
167	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
168	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
169	def OnHelp(self,event):
170	Page = self.GetParent().GetParent()
171	pageNo = Page.GetSelection()
172	bookmark = Page.GetPageText(pageNo)
173	bookmark = bookmark.strip(')').replace('(','_')
174	G2gd.ShowHelp(bookmark,self.TopLevelParent)
175
176	def PlotSngl(self,newPlot=False):
177	'''Single crystal structure factor plotting package - displays zone of reflections as rings proportional
178	to F, F**2, etc. as requested
179	'''
180	from matplotlib.patches import Circle
181	global HKL,HKLF
182
183	def OnSCMotion(event):
184	xpos = event.xdata
185	if xpos:
186	xpos = round(xpos) #avoid out of frame mouse position
187	ypos = round(event.ydata)
188	zpos = Data['Layer']
189	if '100' in Data['Zone']:
190	HKLtxt = '(%3d,%3d,%3d)'%(zpos,xpos,ypos)
191	elif '010' in Data['Zone']:
192	HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos)
193	elif '001' in Data['Zone']:
194	HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos)
195	Page.canvas.SetToolTipString(HKLtxt)
196	self.G2plotNB.status.SetFields(['HKL = '+HKLtxt,''])
197
198	def OnSCPick(event):
199	zpos = Data['Layer']
200	pos = event.artist.center
201	if '100' in Data['Zone']:
202	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1]))
203	hkl = np.array([zpos,pos[0],pos[1]])
204	elif '010' in Data['Zone']:
205	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1]))
206	hkl = np.array([pos[0],zpos,pos[1]])
207	elif '001' in Data['Zone']:
208	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos))
209	hkl = np.array([pos[0],pos[1],zpos])
210	h,k,l = hkl
211	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
212	if len(hklf):
213	Fosq,sig,Fcsq = hklf[0]
214	HKLtxt = '(%3d,%3d,%3d %.2f %.3f %.2f %.2f)'%(h,k,l,Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
215	self.G2plotNB.status.SetFields(['','HKL, Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt])
216
217	def OnSCKeyPress(event):
218	print event.key
219
220	try:
221	plotNum = self.G2plotNB.plotList.index('Structure Factors')
222	Page = self.G2plotNB.nb.GetPage(plotNum)
223	if not newPlot:
224	Plot = Page.figure.gca() #get previous powder plot & get limits
225	xylim = Plot.get_xlim(),Plot.get_ylim()
226	Page.figure.clf()
227	Plot = Page.figure.gca() #get a fresh plot after clf()
228	except ValueError:
229	Plot = self.G2plotNB.addMpl('Structure Factors').gca()
230	plotNum = self.G2plotNB.plotList.index('Structure Factors')
231	Page = self.G2plotNB.nb.GetPage(plotNum)
232	# Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
233	Page.canvas.mpl_connect('pick_event', OnSCPick)
234	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
235	Page.SetFocus()
236
237	Plot.set_aspect(aspect='equal')
238	HKLref = self.PatternTree.GetItemPyData(self.Sngl)
239	Data = self.PatternTree.GetItemPyData( \
240	G2gd.GetPatternTreeItemId(self,self.Sngl, 'HKL Plot Controls'))
241	Type = Data['Type']
242	scale = Data['Scale']
243	HKLmax = Data['HKLmax']
244	HKLmin = Data['HKLmin']
245	FosqMax = Data['FoMax']
246	FoMax = math.sqrt(FosqMax)
247	ifFc = Data['ifFc']
248	xlabel = ['k, h=','h, k=','h, l=']
249	ylabel = ['l','l','k']
250	zones = ['100','010','001']
251	pzone = [[1,2],[0,2],[0,1]]
252	izone = zones.index(Data['Zone'])
253	Plot.set_title(self.PatternTree.GetItemText(self.Sngl)[5:])
254	HKL = []
255	HKLF = []
256	for H,Fosq,sig,Fcsq,x,x,x in HKLref:
257	HKL.append(H)
258	HKLF.append([Fosq,sig,Fcsq])
259	if H[izone] == Data['Layer']:
260	B = 0
261	if Type == 'Fosq':
262	A = scale*Fosq/FosqMax
263	B = scale*Fcsq/FosqMax
264	C = abs(A-B)
265	elif Type == 'Fo':
266	A = scale*math.sqrt(max(0,Fosq))/FoMax
267	B = scale*math.sqrt(max(0,Fcsq))/FoMax
268	C = abs(A-B)
269	elif Type == '\|DFsq\|/sig':
270	A = abs(Fosq-Fcsq)/(scale*sig)
271	elif Type == '\|DFsq\|>sig':
272	A = abs(Fosq-Fcsq)/(scale*sig)
273	if A < 1.0: A = 0
274	elif Type == '\|DFsq\|>3sig':
275	A = abs(Fosq-Fcsq)/(scale*sig)
276	if A < 3.0: A = 0
277	xy = (H[pzone[izone][0]],H[pzone[izone][1]])
278	if A > 0.0:
279	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3))
280	if B:
281	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
282	radius = C
283	if radius > 0:
284	if A > B:
285	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
286	else:
287	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
288	HKL = np.array(HKL,dtype=np.int)
289	HKLF = np.array(HKLF)
290	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
291	Plot.set_ylabel(ylabel[izone],fontsize=12)
292	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
293	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
294	if not newPlot:
295	Page.toolbar.push_current()
296	Plot.set_xlim(xylim[0])
297	Plot.set_ylim(xylim[1])
298	xylim = []
299	Page.toolbar.push_current()
300	Page.toolbar.draw()
301	else:
302	Page.canvas.draw()
303
304	def PlotPatterns(G2frame,newPlot=False):
305	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
306	2-theta or q (future TOF). Can display multiple patterns as "waterfall plots" or contour plots. Log I
307	plotting available.
308	'''
309	global HKL
310
311	def OnKeyBox(event):
312	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('Powder Patterns'):
313	event.key = cb.GetValue()[0]
314	cb.SetValue(' key press')
315	OnPlotKeyPress(event)
316
317	def OnPlotKeyPress(event):
318	newPlot = False
319	if event.key == 'w':
320	if G2frame.Weight:
321	G2frame.Weight = False
322	else:
323	G2frame.Weight = True
324	print 'plot weighting:',G2frame.Weight
325	elif event.key == 'n':
326	if G2frame.Contour:
327	pass
328	else:
329	if G2frame.logPlot:
330	G2frame.logPlot = False
331	else:
332	G2frame.Offset[0] = 0
333	G2frame.logPlot = True
334	elif event.key == 'u':
335	if G2frame.Contour:
336	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
337	elif G2frame.logPlot:
338	pass
339	elif G2frame.Offset[0] < 100.:
340	G2frame.Offset[0] += 1.
341	elif event.key == 'd':
342	if G2frame.Contour:
343	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
344	elif G2frame.logPlot:
345	pass
346	elif G2frame.Offset[0] > 0.:
347	G2frame.Offset[0] -= 1.
348	elif event.key == 'l':
349	G2frame.Offset[1] -= 1.
350	elif event.key == 'r':
351	G2frame.Offset[1] += 1.
352	elif event.key == 'o':
353	G2frame.Offset = [0,0]
354	elif event.key == 'c':
355	newPlot = True
356	if G2frame.Contour:
357	G2frame.Contour = False
358	else:
359	G2frame.Contour = True
360	G2frame.SinglePlot = False
361	G2frame.Offset = [0.,0.]
362	elif event.key == 'q':
363	newPlot = True
364	if G2frame.qPlot:
365	G2frame.qPlot = False
366	else:
367	G2frame.qPlot = True
368	elif event.key == 's':
369	if G2frame.Contour:
370	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
371	choice.sort()
372	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
373	if dlg.ShowModal() == wx.ID_OK:
374	sel = dlg.GetSelection()
375	G2frame.ContourColor = choice[sel]
376	else:
377	G2frame.ContourColor = 'Paired'
378	dlg.Destroy()
379	else:
380	if G2frame.SinglePlot:
381	G2frame.SinglePlot = False
382	else:
383	G2frame.SinglePlot = True
384	elif event.key == '+':
385	if G2frame.PickId:
386	G2frame.PickId = False
387	elif event.key == 'i': #for smoothing contour plot
388	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
389	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
390	'mitchell','sinc','lanczos']
391	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
392	if dlg.ShowModal() == wx.ID_OK:
393	sel = dlg.GetSelection()
394	G2frame.Interpolate = choice[sel]
395	else:
396	G2frame.Interpolate = 'nearest'
397	dlg.Destroy()
398
399	PlotPatterns(G2frame,newPlot=newPlot)
400
401	def OnMotion(event):
402	xpos = event.xdata
403	if xpos: #avoid out of frame mouse position
404	ypos = event.ydata
405	Page.canvas.SetCursor(wx.CROSS_CURSOR)
406	try:
407	Values,Names = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[1::2]
408	Parms = dict(zip(Names,Values))
409	try:
410	wave = Parms['Lam']
411	except KeyError:
412	wave = Parms['Lam1']
413	if G2frame.qPlot:
414	xpos = 2.0asind(xposwave/(4*math.pi))
415	dsp = 0.0
416	if abs(xpos) > 0.: #avoid possible singularity at beam center
417	dsp = wave/(2.*sind(abs(xpos)/2.0))
418	if G2frame.Contour:
419	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f pattern ID =%5d'%(xpos,dsp,int(ypos)),1)
420	else:
421	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f Intensity =%9.1f'%(xpos,dsp,ypos),1)
422	if G2frame.itemPicked:
423	Page.canvas.SetToolTipString('%9.3f'%(xpos))
424	if G2frame.PickId:
425	found = []
426	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List','Reflection Lists']:
427	if len(HKL):
428	view = Page.toolbar._views.forward()[0][:2]
429	wid = view[1]-view[0]
430	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
431	if len(found):
432	h,k,l = found[0][:3]
433	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
434	else:
435	Page.canvas.SetToolTipString('')
436
437	except TypeError:
438	G2frame.G2plotNB.status.SetStatusText('Select PWDR powder pattern first',1)
439
440	def OnPick(event):
441	if G2frame.itemPicked is not None: return
442	PatternId = G2frame.PatternId
443	try:
444	Values,Names = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[1::2]
445	except TypeError:
446	return
447	Parms = dict(zip(Names,Values))
448	try:
449	wave = Parms['Lam']
450	except KeyError:
451	wave = Parms['Lam1']
452	PickId = G2frame.PickId
453	pick = event.artist
454	mouse = event.mouseevent
455	xpos = pick.get_xdata()
456	ypos = pick.get_ydata()
457	ind = event.ind
458	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
459	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
460	if ind.all() != [0]: #picked a data point
461	if 'C' in Parms['Type']: #CW data - TOF later in an elif
462	ins = [Parms[x] for x in ['U','V','W','X','Y']]
463	if G2frame.qPlot: #qplot - convert back to 2-theta
464	xy[0] = 2.0asind(xy[0]wave/(4*math.pi))
465	sig = ins[0]tand(xy[0]/2.0)2+ins[1]tand(xy[0]/2.0)+ins[2]
466	gam = ins[3]/cosd(xy[0]/2.0)+ins[4]*tand(xy[0]/2.0)
467	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
468	XY = [xy[0],0, xy[1],1, sig,0, gam,0] #default refine intensity 1st
469	data.append(XY)
470	G2pdG.UpdatePeakGrid(G2frame,data)
471	PlotPatterns(G2frame)
472	else: #picked a peak list line
473	G2frame.itemPicked = pick
474	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
475	if ind.all() != [0]: #picked a data point
476	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
477	data = G2frame.PatternTree.GetItemPyData(LimitId)
478	if 'C' in Parms['Type']: #CW data - TOF later in an elif
479	if G2frame.qPlot: #qplot - convert back to 2-theta
480	xy[0] = 2.0asind(xy[0]wave/(4*math.pi))
481	if mouse.button==1:
482	data[1][0] = min(xy[0],data[1][1])
483	if mouse.button==3:
484	data[1][1] = max(xy[0],data[1][0])
485	G2frame.PatternTree.SetItemPyData(LimitId,data)
486	G2pdG.UpdateLimitsGrid(G2frame,data)
487	PlotPatterns(G2frame)
488	else: #picked a limit line
489	G2frame.itemPicked = pick
490	elif G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists':
491	G2frame.itemPicked = pick
492	pick = str(pick)
493
494	def OnRelease(event):
495	if G2frame.itemPicked is None: return
496	Values,Names = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[1::2]
497	Parms = dict(zip(Names,Values))
498	try:
499	wave = Parms['Lam']
500	except KeyError:
501	wave = Parms['Lam1']
502	xpos = event.xdata
503	PickId = G2frame.PickId
504	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
505	lines = []
506	for line in G2frame.Lines: lines.append(line.get_xdata()[0])
507	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
508	if lineNo in [0,1]:
509	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
510	data = G2frame.PatternTree.GetItemPyData(LimitId)
511	if G2frame.qPlot:
512	data[1][lineNo] = 2.0asind(wavexpos/(4*math.pi))
513	else:
514	data[1][lineNo] = xpos
515	G2frame.PatternTree.SetItemPyData(LimitId,data)
516	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
517	G2pdG.UpdateLimitsGrid(G2frame,data)
518	else:
519	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
520	data = G2frame.PatternTree.GetItemPyData(PeakId)
521	# print 'peaks',xpos
522	if event.button == 3:
523	del data[lineNo-2]
524	else:
525	if G2frame.qPlot:
526	data[lineNo-2][0] = 2.0asind(wavexpos/(4*math.pi))
527	else:
528	data[lineNo-2][0] = xpos
529	G2frame.PatternTree.SetItemPyData(PeakId,data)
530	G2pdG.UpdatePeakGrid(G2frame,data)
531	elif G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' and xpos:
532	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
533	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
534	if 'Line' not in pick: #avoid data points, etc.
535	num = Phases.keys().index(pick)
536	if num:
537	G2frame.refDelt = -(event.ydata-G2frame.refOffset)/(num*Ymax)
538	else: #1st row of refl ticks
539	G2frame.refOffset = event.ydata
540	PlotPatterns(G2frame)
541	G2frame.itemPicked = None
542
543	xylim = []
544	try:
545	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
546	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
547	if not newPlot:
548	Plot = Page.figure.gca() #get previous powder plot & get limits
549	xylim = Plot.get_xlim(),Plot.get_ylim()
550	Page.figure.clf()
551	Plot = Page.figure.gca() #get a fresh plot after clf()
552	except ValueError:
553	newPlot = True
554	G2frame.Cmax = 1.0
555	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
556	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
557	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
558	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
559	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
560	Page.canvas.mpl_connect('pick_event', OnPick)
561	Page.canvas.mpl_connect('button_release_event', OnRelease)
562	Page.SetFocus()
563	G2frame.G2plotNB.status.DestroyChildren()
564	if G2frame.Contour:
565	Choice = (' key press','d: lower contour max','u: raise contour max',
566	'i: interpolation method','s: color scheme','c: contour off')
567	else:
568	if G2frame.logPlot:
569	Choice = (' key press','n: log(I) off','l: offset left','r: offset right',
570	'c: contour on','q: toggle q plot','s: toggle single plot','+: no selection')
571	else:
572	Choice = (' key press','l: offset left','r: offset right','d: offset down',
573	'u: offset up','o: reset offset','n: log(I) on','c: contour on',
574	'q: toggle q plot','s: toggle single plot','+: no selection')
575	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,
576	choices=Choice)
577	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
578	cb.SetValue(' key press')
579
580	PickId = G2frame.PickId
581	PatternId = G2frame.PatternId
582	colors=['b','g','r','c','m','k']
583	Lines = []
584	if G2frame.SinglePlot:
585	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
586	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
587	PlotList = [Pattern,]
588	ParmList = [G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
589	G2frame.PatternId, 'Instrument Parameters'))[1],]
590	else:
591	PlotList = []
592	ParmList = []
593	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
594	while item:
595	if 'PWDR' in G2frame.PatternTree.GetItemText(item):
596	Pattern = G2frame.PatternTree.GetItemPyData(item)
597	if len(Pattern) < 3: # put name on end if needed
598	Pattern.append(G2frame.PatternTree.GetItemText(item))
599	PlotList.append(Pattern)
600	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
601	item,'Instrument Parameters'))[1])
602	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
603	Ymax = 1.0
604	lenX = 0
605	if G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
606	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
607	HKL = []
608	if Phases:
609	for peak in Phases[G2frame.RefList]:
610	HKL.append(peak[:6])
611	HKL = np.array(HKL)
612	else:
613	HKL = np.array(G2frame.HKL)
614	for Pattern in PlotList:
615	xye = Pattern[1]
616	Ymax = max(Ymax,max(xye[1]))
617	offset = G2frame.Offset[0]*Ymax/100.0
618	Title = 'Powder Patterns: '+os.path.split(G2frame.GSASprojectfile)[1]
619	if G2frame.logPlot:
620	Title = 'log('+Title+')'
621	Plot.set_title(Title)
622	if G2frame.qPlot:
623	Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14)
624	else:
625	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
626	Plot.set_ylabel('Intensity',fontsize=12)
627	if G2frame.Contour:
628	ContourZ = []
629	ContourY = []
630	Nseq = 0
631	if len(PlotList) < 2:
632	G2frame.Contour = False
633	for N,Pattern in enumerate(PlotList):
634	Parms = ParmList[N]
635	ifpicked = False
636	LimitId = 0
637	xye = np.array(Pattern[1])
638	if PickId:
639	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
640	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
641	if G2frame.qPlot:
642	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
643	X = 4np.pinpsind(xye[0]/2.0)/Parms[1]
644	else:
645	X = xye[0]
646	if not lenX:
647	lenX = len(X)
648	Y = xye[1]+offset*N
649	if LimitId:
650	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
651	if G2frame.qPlot:
652	limits = 4np.pinpsind(limits/2.0)/Parms[1]
653	Lines.append(Plot.axvline(limits[1][0],color='g',dashes=(5,5),picker=3.))
654	Lines.append(Plot.axvline(limits[1][1],color='r',dashes=(5,5),picker=3.))
655	if G2frame.Contour:
656
657	if lenX == len(X):
658	ContourY.append(N)
659	ContourZ.append(Y)
660	ContourX = X
661	Nseq += 1
662	Plot.set_ylabel('Data sequence',fontsize=12)
663	else:
664	X += G2frame.Offset[1].005N
665	if ifpicked:
666	Z = xye[3]+offset*N
667	W = xye[4]+offset*N
668	D = xye[5]-Ymax*G2frame.delOffset
669	if G2frame.Weight:
670	W2 = np.sqrt(xye[2])
671	D = W2-YmaxG2frame.delOffset
672	if G2frame.logPlot:
673	Plot.semilogy(X,Y,colors[N%6]+'+',picker=3.,clip_on=False,nonposy='mask')
674	Plot.semilogy(X,Z,colors[(N+1)%6],picker=False,nonposy='mask')
675	Plot.semilogy(X,W,colors[(N+2)%6],picker=False,nonposy='mask')
676	else:
677	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
678	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
679	Plot.plot(X,W,colors[(N+2)%6],picker=False)
680	Plot.plot(X,D,colors[(N+3)%6],picker=False)
681	Plot.axhline(0.,color=wx.BLACK)
682	Page.canvas.SetToolTipString('')
683	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
684	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
685	Page.canvas.SetToolTipString(tip)
686	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
687	for item in data:
688	if G2frame.qPlot:
689	Lines.append(Plot.axvline(4math.pisind(item[0]/2.)/Parms[1],color=colors[N%6],picker=2.))
690	else:
691	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
692	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
693	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
694	Page.canvas.SetToolTipString(tip)
695	data = G2frame.LimitsTable.GetData()
696	else:
697	if G2frame.logPlot:
698	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='clip')
699	else:
700	Plot.plot(X,Y,colors[N%6],picker=False)
701	if PickId and not G2frame.Contour:
702	Values,Names = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))[1::2]
703	Parms = dict(zip(Names,Values))
704	try:
705	wave = Parms['Lam']
706	except KeyError:
707	wave = Parms['Lam1']
708	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
709	peaks = np.array((G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))))
710	for peak in peaks:
711	if G2frame.qPlot:
712	Plot.axvline(4np.pisind(peak[0]/2.0)/wave,color='b')
713	else:
714	Plot.axvline(peak[0],color='b')
715	for hkl in G2frame.HKL:
716	if G2frame.qPlot:
717	Plot.axvline(4np.pisind(hkl[5]/2.0)/wave,color='r',dashes=(5,5))
718	else:
719	Plot.axvline(hkl[5],color='r',dashes=(5,5))
720	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
721	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
722	for pId,phase in enumerate(Phases):
723	peaks = Phases[phase]
724	peak = np.array([[peak[4],peak[5]] for peak in peaks])
725	pos = G2frame.refOffset-pIdYmaxG2frame.refDelt*np.ones_like(peak)
726	if G2frame.qPlot:
727	Plot.plot(2*np.pi/peak.T[0],pos,colors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
728	else:
729	Plot.plot(peak.T[1],pos,colors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
730	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
731	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
732
733	if G2frame.Contour:
734	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
735	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
736	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
737	Page.figure.colorbar(Img)
738	else:
739	G2frame.Lines = Lines
740	if not newPlot:
741	Page.toolbar.push_current()
742	Plot.set_xlim(xylim[0])
743	Plot.set_ylim(xylim[1])
744	xylim = []
745	Page.toolbar.push_current()
746	Page.toolbar.draw()
747	else:
748	Page.canvas.draw()
749	G2frame.Pwdr = True
750
751	def PlotISFG(G2frame,newPlot=False,type=''):
752	''' PLotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
753	or multiple plots with waterfall and contour plots as options
754	'''
755	if not type:
756	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
757	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
758	return
759	superMinusOne = unichr(0xaf)+unichr(0xb9)
760
761	def OnPlotKeyPress(event):
762	newPlot = False
763	if event.key == 'u':
764	if G2frame.Contour:
765	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
766	elif G2frame.Offset[0] < 100.:
767	G2frame.Offset[0] += 1.
768	elif event.key == 'd':
769	if G2frame.Contour:
770	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
771	elif G2frame.Offset[0] > 0.:
772	G2frame.Offset[0] -= 1.
773	elif event.key == 'l':
774	G2frame.Offset[1] -= 1.
775	elif event.key == 'r':
776	G2frame.Offset[1] += 1.
777	elif event.key == 'o':
778	G2frame.Offset = [0,0]
779	elif event.key == 'c':
780	newPlot = True
781	if G2frame.Contour:
782	G2frame.Contour = False
783	else:
784	G2frame.Contour = True
785	G2frame.SinglePlot = False
786	G2frame.Offset = [0.,0.]
787	elif event.key == 's':
788	if G2frame.Contour:
789	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
790	choice.sort()
791	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
792	if dlg.ShowModal() == wx.ID_OK:
793	sel = dlg.GetSelection()
794	G2frame.ContourColor = choice[sel]
795	else:
796	G2frame.ContourColor = 'Paired'
797	dlg.Destroy()
798	else:
799	if G2frame.SinglePlot:
800	G2frame.SinglePlot = False
801	else:
802	G2frame.SinglePlot = True
803	elif event.key == 'i': #for smoothing contour plot
804	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
805	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
806	'mitchell','sinc','lanczos']
807	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
808	if dlg.ShowModal() == wx.ID_OK:
809	sel = dlg.GetSelection()
810	G2frame.Interpolate = choice[sel]
811	else:
812	G2frame.Interpolate = 'nearest'
813	dlg.Destroy()
814	elif event.key == 't' and not G2frame.Contour:
815	if G2frame.Legend:
816	G2frame.Legend = False
817	else:
818	G2frame.Legend = True
819
820
821	PlotISFG(G2frame,newPlot=newPlot,type=type)
822
823	def OnKeyBox(event):
824	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
825	event.key = cb.GetValue()[0]
826	cb.SetValue(' key press')
827	OnPlotKeyPress(event)
828
829	def OnMotion(event):
830	xpos = event.xdata
831	if xpos: #avoid out of frame mouse position
832	ypos = event.ydata
833	Page.canvas.SetCursor(wx.CROSS_CURSOR)
834	try:
835	if G2frame.Contour:
836	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
837	else:
838	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
839	except TypeError:
840	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
841
842	xylim = []
843	try:
844	plotNum = G2frame.G2plotNB.plotList.index(type)
845	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
846	if not newPlot:
847	Plot = Page.figure.gca() #get previous plot & get limits
848	xylim = Plot.get_xlim(),Plot.get_ylim()
849	Page.figure.clf()
850	Plot = Page.figure.gca()
851	except ValueError:
852	newPlot = True
853	G2frame.Cmax = 1.0
854	Plot = G2frame.G2plotNB.addMpl(type).gca()
855	plotNum = G2frame.G2plotNB.plotList.index(type)
856	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
857	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
858	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
859
860	Page.SetFocus()
861	G2frame.G2plotNB.status.DestroyChildren()
862	if G2frame.Contour:
863	Choice = (' key press','d: lower contour max','u: raise contour max',
864	'i: interpolation method','s: color scheme','c: contour off')
865	else:
866	Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
867	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
868	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,
869	choices=Choice)
870	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
871	cb.SetValue(' key press')
872	PatternId = G2frame.PatternId
873	PickId = G2frame.PickId
874	Plot.set_title(type)
875	if type == 'G(R)':
876	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
877	else:
878	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
879	Plot.set_ylabel(r''+type,fontsize=14)
880	colors=['b','g','r','c','m','k']
881	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
882	Pattern = []
883	if G2frame.SinglePlot:
884	name = G2frame.PatternTree.GetItemText(PatternId)
885	name = type+name[4:]
886	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
887	Pattern = G2frame.PatternTree.GetItemPyData(Id)
888	if Pattern:
889	Pattern.append(name)
890	PlotList = [Pattern,]
891	else:
892	PlotList = []
893	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
894	while item:
895	if 'PDF' in G2frame.PatternTree.GetItemText(item):
896	name = type+G2frame.PatternTree.GetItemText(item)[4:]
897	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
898	Pattern = G2frame.PatternTree.GetItemPyData(Id)
899	if Pattern:
900	Pattern.append(name)
901	PlotList.append(Pattern)
902	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
903	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
904	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
905	Xb = [0.,10.]
906	Yb = [0.,-40.np.pinumbDen]
907	Ymax = 1.0
908	lenX = 0
909	for Pattern in PlotList:
910	xye = Pattern[1]
911	Ymax = max(Ymax,max(xye[1]))
912	offset = G2frame.Offset[0]*Ymax/100.0
913	if G2frame.Contour:
914	ContourZ = []
915	ContourY = []
916	Nseq = 0
917	for N,Pattern in enumerate(PlotList):
918	xye = Pattern[1]
919	if PickId:
920	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
921	X = xye[0]
922	if not lenX:
923	lenX = len(X)
924	Y = xye[1]+offset*N
925	if G2frame.Contour:
926	if lenX == len(X):
927	ContourY.append(N)
928	ContourZ.append(Y)
929	ContourX = X
930	Nseq += 1
931	Plot.set_ylabel('Data sequence',fontsize=12)
932	else:
933	X = xye[0]+G2frame.Offset[1].005N
934	if ifpicked:
935	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
936	Page.canvas.SetToolTipString('')
937	else:
938	if G2frame.Legend:
939	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
940	else:
941	Plot.plot(X,Y,colors[N%6],picker=False)
942	if type == 'G(R)':
943	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
944	elif type == 'F(Q)':
945	Plot.axhline(0.,color=wx.BLACK)
946	elif type == 'S(Q)':
947	Plot.axhline(1.,color=wx.BLACK)
948	if G2frame.Contour:
949	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
950	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
951	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
952	Page.figure.colorbar(Img)
953	elif G2frame.Legend:
954	Plot.legend(loc='best')
955	if not newPlot:
956	Page.toolbar.push_current()
957	Plot.set_xlim(xylim[0])
958	Plot.set_ylim(xylim[1])
959	xylim = []
960	Page.toolbar.push_current()
961	Page.toolbar.draw()
962	else:
963	Page.canvas.draw()
964
965	def PlotXY(G2frame,XY,newPlot=False,type=''):
966	'''simple plot of xy data, used for diagnostic purposes
967	'''
968	def OnMotion(event):
969	xpos = event.xdata
970	if xpos: #avoid out of frame mouse position
971	ypos = event.ydata
972	Page.canvas.SetCursor(wx.CROSS_CURSOR)
973	try:
974	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,type,ypos),1)
975	except TypeError:
976	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
977
978	try:
979	plotNum = G2frame.G2plotNB.plotList.index(type)
980	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
981	if not newPlot:
982	Plot = Page.figure.gca()
983	xylim = Plot.get_xlim(),Plot.get_ylim()
984	Page.figure.clf()
985	Plot = Page.figure.gca()
986	except ValueError:
987	newPlot = True
988	Plot = G2frame.G2plotNB.addMpl(type).gca()
989	plotNum = G2frame.G2plotNB.plotList.index(type)
990	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
991	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
992
993	Page.SetFocus()
994	G2frame.G2plotNB.status.DestroyChildren()
995	Plot.set_title(type)
996	Plot.set_xlabel(r'X',fontsize=14)
997	Plot.set_ylabel(r''+type,fontsize=14)
998	colors=['b','g','r','c','m','k']
999	Ymax = 1.0
1000	lenX = 0
1001	X,Y = XY[:2]
1002	Ymax = max(Ymax,max(Y))
1003	Plot.plot(X,Y,'k',picker=False)
1004	if not newPlot:
1005	Page.toolbar.push_current()
1006	Plot.set_xlim(xylim[0])
1007	Plot.set_ylim(xylim[1])
1008	xylim = []
1009	Page.toolbar.push_current()
1010	Page.toolbar.draw()
1011	else:
1012	Page.canvas.draw()
1013
1014	def PlotPowderLines(G2frame):
1015	''' plotting of powder lines (i.e. no powder pattern) as sticks
1016	'''
1017	global HKL
1018
1019	def OnMotion(event):
1020	xpos = event.xdata
1021	if xpos: #avoid out of frame mouse position
1022	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1023	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
1024	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
1025	found = []
1026	if len(HKL):
1027	view = Page.toolbar._views.forward()[0][:2]
1028	wid = view[1]-view[0]
1029	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
1030	if len(found):
1031	h,k,l = found[0][:3]
1032	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1033	else:
1034	Page.canvas.SetToolTipString('')
1035
1036	try:
1037	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
1038	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1039	Page.figure.clf()
1040	Plot = Page.figure.gca()
1041	except ValueError:
1042	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
1043	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
1044	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1045	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1046
1047	Page.SetFocus()
1048	Plot.set_title('Powder Pattern Lines')
1049	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
1050	PickId = G2frame.PickId
1051	PatternId = G2frame.PatternId
1052	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1053	for peak in peaks:
1054	Plot.axvline(peak[0],color='b')
1055	HKL = np.array(G2frame.HKL)
1056	for hkl in G2frame.HKL:
1057	Plot.axvline(hkl[5],color='r',dashes=(5,5))
1058	xmin = peaks[0][0]
1059	xmax = peaks[-1][0]
1060	delt = xmax-xmin
1061	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
1062	Plot.set_xlim(xlim)
1063	Page.canvas.draw()
1064	Page.toolbar.push_current()
1065
1066	def PlotPeakWidths(G2frame):
1067	''' Plotting of instrument broadening terms as function of 2-theta (future TOF)
1068	Seen when "Instrument Parameters" chosen from powder pattern data tree
1069	'''
1070	PatternId = G2frame.PatternId
1071	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1072	if limitID:
1073	limits = G2frame.PatternTree.GetItemPyData(limitID)
1074	else:
1075	return
1076	instParms = G2frame.PatternTree.GetItemPyData( \
1077	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1078	if instParms[0][0] in ['PXC','PNC']:
1079	lam = instParms[1][1]
1080	if len(instParms[1]) == 13:
1081	GU,GV,GW,LX,LY = instParms[0][6:11]
1082	else:
1083	GU,GV,GW,LX,LY = instParms[0][4:9]
1084	peakID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
1085	if peakID:
1086	peaks = G2frame.PatternTree.GetItemPyData(peakID)
1087	else:
1088	peaks = []
1089
1090	try:
1091	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
1092	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1093	Page.figure.clf()
1094	Plot = Page.figure.gca()
1095	except ValueError:
1096	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
1097	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
1098	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1099	Page.SetFocus()
1100
1101	Page.canvas.SetToolTipString('')
1102	colors=['b','g','r','c','m','k']
1103	Xmin,Xmax = limits[1]
1104	Xmin = min(0.5,max(Xmin,1))
1105	Xmin /= 2
1106	Xmax /= 2
1107	nPts = 100
1108	delt = (Xmax-Xmin)/nPts
1109	thetas = []
1110	for i in range(nPts):
1111	thetas.append(Xmin+i*delt)
1112	X = []
1113	Y = []
1114	Z = []
1115	W = []
1116	sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
1117	gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
1118	gamFW = lambda s,g: math.exp(math.log(s*5+2.69269s*4g+2.42843s3g*2+4.47163s*2g*3+0.07842sg4+g*5)/5.)
1119	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
1120	for theta in thetas:
1121	X.append(4.0math.pisind(theta)/lam) #q
1122	s = sig(theta,GU,GV,GW)
1123	g = gam(theta,LX,LY)
1124	G = gamFW(g,s)
1125	Y.append(s/tand(theta))
1126	Z.append(g/tand(theta))
1127	W.append(G/tand(theta))
1128	Plot.set_title('Instrument and sample peak widths')
1129	Plot.set_ylabel(r'$\Delta q/q, \Delta d/d$',fontsize=14)
1130	Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14)
1131	Plot.plot(X,Y,color='r',label='Gaussian')
1132	Plot.plot(X,Z,color='g',label='Lorentzian')
1133	Plot.plot(X,W,color='b',label='G+L')
1134	X = []
1135	Y = []
1136	Z = []
1137	W = []
1138	V = []
1139	for peak in peaks:
1140	X.append(4.0math.pisind(peak[0]/2.0)/lam)
1141	try:
1142	s = 1.17741math.sqrt(peak[4])math.pi/18000.
1143	except ValueError:
1144	s = 0.01
1145	g = peak[6]*math.pi/18000.
1146	G = gamFW(g,s)
1147	Y.append(s/tand(peak[0]/2.))
1148	Z.append(g/tand(peak[0]/2.))
1149	W.append(G/tand(peak[0]/2.))
1150	Plot.plot(X,Y,'+',color='r',label='G peak')
1151	Plot.plot(X,Z,'+',color='g',label='L peak')
1152	Plot.plot(X,W,'+',color='b',label='G+L peak')
1153	Plot.legend(loc='best')
1154	Page.canvas.draw()
1155
1156	def PlotSizeStrainPO(G2frame,data,Start=False):
1157	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
1158	'''
1159
1160	PatternId = G2frame.PatternId
1161	generalData = data['General']
1162	SGData = generalData['SGData']
1163	SGLaue = SGData['SGLaue']
1164	if Start: #initialize the spherical harmonics qlmn arrays
1165	ptx.pyqlmninit()
1166	Start = False
1167	MuStrKeys = G2spc.MustrainNames(SGData)
1168	cell = generalData['Cell'][1:]
1169	A,B = G2lat.cell2AB(cell[:6])
1170	Vol = cell[6]
1171	useList = data['Histograms']
1172	phase = generalData['Name']
1173	plotType = generalData['Data plot type']
1174	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
1175	for ptype in plotDict:
1176	G2frame.G2plotNB.Delete(ptype)
1177
1178	for item in useList:
1179	if useList[item]['Show']:
1180	break
1181	else:
1182	return #nothing to show!!
1183
1184	numPlots = len(useList)
1185
1186	if plotType in ['Mustrain','Size']:
1187	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
1188	else:
1189	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
1190	plotNum = G2frame.G2plotNB.plotList.index(plotType)
1191	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1192	Page.SetFocus()
1193	G2frame.G2plotNB.status.SetStatusText('Adjust frame size to get desired aspect ratio',1)
1194	if not Page.IsShown():
1195	Page.Show()
1196
1197	for item in useList:
1198	if useList[item]['Show']:
1199	PHI = np.linspace(0.,360.,30,True)
1200	PSI = np.linspace(0.,180.,30,True)
1201	X = np.outer(npsind(PHI),npsind(PSI))
1202	Y = np.outer(npcosd(PHI),npsind(PSI))
1203	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
1204	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
1205	coeff = useList[item][plotDict[plotType]]
1206	except KeyError:
1207	break
1208	if plotType in ['Mustrain','Size']:
1209	if coeff[0] == 'isotropic':
1210	X *= coeff[1][0]
1211	Y *= coeff[1][0]
1212	Z *= coeff[1][0]
1213	elif coeff[0] == 'uniaxial':
1214
1215	def uniaxCalc(xyz,iso,aniso,axes):
1216	Z = np.array(axes)
1217	cp = abs(np.dot(xyz,Z))
1218	sp = np.sqrt(1.-cp**2)
1219	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
1220	return R*xyz
1221
1222	iso,aniso = coeff[1][:2]
1223	axes = np.inner(A,np.array(coeff[3]))
1224	axes /= nl.norm(axes)
1225	Shkl = np.array(coeff[1])
1226	XYZ = np.dstack((X,Y,Z))
1227	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
1228	X,Y,Z = np.dsplit(XYZ,3)
1229	X = X[:,:,0]
1230	Y = Y[:,:,0]
1231	Z = Z[:,:,0]
1232
1233	elif coeff[0] == 'ellipsoidal':
1234
1235	def ellipseCalc(xyz,E,R):
1236	XYZ = xyz*E.T
1237	return np.inner(XYZ.T,R)
1238
1239	S6 = coeff[4]
1240	Sij = G2lat.U6toUij(S6)
1241	E,R = nl.eigh(Sij)
1242	XYZ = np.dstack((X,Y,Z))
1243	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
1244	X,Y,Z = np.dsplit(XYZ,3)
1245	X = X[:,:,0]
1246	Y = Y[:,:,0]
1247	Z = Z[:,:,0]
1248
1249	elif coeff[0] == 'generalized':
1250
1251	def genMustrain(xyz,SGData,A,Shkl):
1252	uvw = np.inner(A.T,xyz)
1253	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
1254	sum = np.sum(np.multiply(Shkl,Strm))
1255	sum = np.where(sum > 0.01,sum,0.01)
1256	sum = np.sqrt(sum)*math.pi/0.018 #centidegrees to radians!
1257	return sum*xyz
1258
1259	Shkl = np.array(coeff[4])
1260	if np.any(Shkl):
1261	XYZ = np.dstack((X,Y,Z))
1262	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
1263	X,Y,Z = np.dsplit(XYZ,3)
1264	X = X[:,:,0]
1265	Y = Y[:,:,0]
1266	Z = Z[:,:,0]
1267
1268	if np.any(X) and np.any(Y) and np.any(Z):
1269	errFlags = np.seterr(all='ignore')
1270	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
1271	np.seterr(all='ignore')
1272	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
1273	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
1274	Plot.set_xlim3d(XYZlim)
1275	Plot.set_ylim3d(XYZlim)
1276	Plot.set_zlim3d(XYZlim)
1277	Plot.set_aspect('equal')
1278	if plotType == 'Size':
1279	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
1280	Plot.set_xlabel(r'X, $\mu$m')
1281	Plot.set_ylabel(r'Y, $\mu$m')
1282	Plot.set_zlabel(r'Z, $\mu$m')
1283	else:
1284	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
1285	Plot.set_xlabel(r'X, $\mu$strain')
1286	Plot.set_ylabel(r'Y, $\mu$strain')
1287	Plot.set_zlabel(r'Z, $\mu$strain')
1288	else:
1289	h,k,l = generalData['POhkl']
1290	if coeff[0] == 'MD':
1291	print 'March-Dollase preferred orientation plot'
1292
1293	else:
1294	PH = np.array(generalData['POhkl'])
1295	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
1296	SHCoef = {}
1297	for item in coeff[5]:
1298	L,N = eval(item.strip('C'))
1299	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
1300	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
1301	X = np.linspace(0,90.0,26)
1302	Y = G2lat.polfcal(ODFln,'0',X,0.0)
1303	Plot.plot(X,Y,color='k',label=str(PH))
1304	Plot.legend(loc='best')
1305	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase)
1306	Plot.set_xlabel(r'$\psi$',fontsize=16)
1307	Plot.set_ylabel('MRD',fontsize=14)
1308	Page.canvas.draw()
1309
1310	def PlotTexture(G2frame,data,newPlot=False,Start=False):
1311	'''Pole figure, inverse pole figure, 3D pole distribution and 3D inverse pole distribution
1312	plotting.
1313	dict generalData contains all phase info needed which is in data
1314	'''
1315
1316	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
1317	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
1318	PatternId = G2frame.PatternId
1319	generalData = data['General']
1320	SGData = generalData['SGData']
1321	textureData = generalData['SH Texture']
1322	G2frame.G2plotNB.Delete('Texture')
1323	if not textureData['Order']:
1324	return #no plot!!
1325	SHData = generalData['SH Texture']
1326	SHCoef = SHData['SH Coeff'][1]
1327	cell = generalData['Cell'][1:7]
1328	Amat,Bmat = G2lat.cell2AB(cell)
1329	sq2 = 1.0/math.sqrt(2.0)
1330
1331	def rp2xyz(r,p):
1332	z = npcosd(r)
1333	xy = np.sqrt(1.-z**2)
1334	return xynpsind(p),xynpcosd(p),z
1335
1336	def OnMotion(event):
1337	SHData = data['General']['SH Texture']
1338	if event.xdata and event.ydata: #avoid out of frame errors
1339	xpos = event.xdata
1340	ypos = event.ydata
1341	if 'Inverse' in SHData['PlotType']:
1342	r = xpos2+ypos2
1343	if r <= 1.0:
1344	if 'equal' in G2frame.Projection:
1345	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
1346	else:
1347	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
1348	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
1349	xyz = np.inner(Amat.T,np.array([rp2xyz(r,p)]))
1350	y,x,z = list(xyz/np.max(np.abs(xyz)))
1351
1352	G2frame.G2plotNB.status.SetFields(['',
1353	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
1354
1355	elif 'Axial' in SHData['PlotType']:
1356	pass
1357
1358	else: #ordinary pole figure
1359	z = xpos2+ypos2
1360	if z <= 1.0:
1361	z = np.sqrt(z)
1362	if 'equal' in G2frame.Projection:
1363	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
1364	else:
1365	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
1366	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
1367	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
1368
1369	if G2frame.Projection == '3D display' and 'Axial' not in SHData['PlotType']:
1370	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
1371	else:
1372	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
1373	plotNum = G2frame.G2plotNB.plotList.index('Texture')
1374	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1375	if G2frame.Projection == '3D display':
1376	pass
1377	else:
1378	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1379
1380	Page.SetFocus()
1381	G2frame.G2plotNB.status.SetFields(['',''])
1382	PH = np.array(SHData['PFhkl'])
1383	phi,beta = G2lat.CrsAng(PH,cell,SGData)
1384	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
1385	PX = np.array(SHData['PFxyz'])
1386	gam = atan2d(PX[0],PX[1])
1387	xy = math.sqrt(PX[0]2+PX[1]2)
1388	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
1389	psi = asind(xy/xyz)
1390	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
1391	if 'Axial' in SHData['PlotType']:
1392	X = np.linspace(0,90.0,26)
1393	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
1394	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
1395	Plot.legend(loc='best')
1396	Plot.set_title('Axial distribution for HKL='+str(SHData['PFhkl']))
1397	Plot.set_xlabel(r'$\psi$',fontsize=16)
1398	Plot.set_ylabel('MRD',fontsize=14)
1399
1400	else:
1401	npts = 201
1402	if 'Inverse' in SHData['PlotType']:
1403	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
1404	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
1405	if 'equal' in G2frame.Projection:
1406	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
1407	else:
1408	R = np.where(R <= 1.,2.*npatand(R),0.0)
1409	Z = np.zeros_like(R)
1410	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
1411	Z = np.reshape(Z,(npts,npts))
1412	CS = Plot.contour(Y,X,Z,aspect='equal')
1413	Plot.clabel(CS,fontsize=9,inline=1)
1414	try:
1415	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
1416	except ValueError:
1417	pass
1418	if newPlot:
1419	# Page.figure.colorbar(Img) #colorbar fails - crashes gsasii
1420	newPlot = False
1421	Plot.set_title('Inverse pole figure for XYZ='+str(SHData['PFxyz']))
1422	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
1423
1424	else:
1425	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
1426	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
1427	if 'equal' in G2frame.Projection:
1428	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
1429	else:
1430	R = np.where(R <= 1.,2.*npatand(R),0.0)
1431	Z = np.zeros_like(R)
1432	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
1433	Z = np.reshape(Z,(npts,npts))
1434	try:
1435	CS = Plot.contour(Y,X,Z,aspect='equal')
1436	Plot.clabel(CS,fontsize=9,inline=1)
1437	except ValueError:
1438	pass
1439	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
1440	if newPlot:
1441	# Page.figure.colorbar(Img) #colorbar fails - crashes gsasii
1442	newPlot = False
1443	Plot.set_title('Pole figure for HKL='+str(SHData['PFhkl']))
1444	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
1445	Page.canvas.draw()
1446
1447	def PlotCovariance(G2frame,Data={}):
1448	if not Data:
1449	Data = G2frame.PatternTree.GetItemPyData(
1450	G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1451	if not Data:
1452	print 'No covariance matrix available'
1453	return
1454	varyList = Data['varyList']
1455	values = Data['variables']
1456	Xmax = len(varyList)
1457	covMatrix = Data['covMatrix']
1458	sig = np.sqrt(np.diag(covMatrix))
1459	xvar = np.outer(sig,np.ones_like(sig))
1460	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
1461	title = ' for\n'+Data['title']
1462	newAtomDict = Data['newAtomDict']
1463
1464	def OnPlotKeyPress(event):
1465	newPlot = False
1466	if event.key == 's':
1467	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1468	choice.sort()
1469	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1470	if dlg.ShowModal() == wx.ID_OK:
1471	sel = dlg.GetSelection()
1472	G2frame.VcovColor = choice[sel]
1473	else:
1474	G2frame.VcovColor = 'RdYlGn'
1475	dlg.Destroy()
1476	PlotCovariance(G2frame)
1477
1478	def OnMotion(event):
1479	if event.button:
1480	ytics = imgAx.get_yticks()
1481	ytics = np.where(ytics<len(varyList),ytics,-1)
1482	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
1483	imgAx.set_yticklabels(ylabs)
1484
1485	if event.xdata and event.ydata: #avoid out of frame errors
1486	xpos = int(event.xdata+.5)
1487	ypos = int(event.ydata+.5)
1488	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
1489	if xpos == ypos:
1490	value = values[xpos]
1491	name = varyList[xpos]
1492	if varyList[xpos] in newAtomDict:
1493	name,value = newAtomDict[name]
1494	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
1495	else:
1496	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
1497	Page.canvas.SetToolTipString(msg)
1498	G2frame.G2plotNB.status.SetFields(['Key: s to change colors',msg])
1499	try:
1500	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
1501	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1502	Page.figure.clf()
1503	Plot = Page.figure.gca()
1504	if not Page.IsShown():
1505	Page.Show()
1506	except ValueError:
1507	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
1508	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
1509	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1510	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1511	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1512
1513	Page.SetFocus()
1514	G2frame.G2plotNB.status.SetFields(['',''])
1515	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
1516	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower')
1517	imgAx = Img.get_axes()
1518	ytics = imgAx.get_yticks()
1519	ylabs = [varyList[int(i)] for i in ytics[:-1]]
1520	imgAx.set_yticklabels(ylabs)
1521	colorBar = Page.figure.colorbar(Img)
1522	Plot.set_title('V-Cov matrix'+title)
1523	Plot.set_xlabel('Variable number')
1524	Plot.set_ylabel('Variable name')
1525	Page.canvas.draw()
1526
1527	def PlotSeq(G2frame,SeqData,SeqSig,SeqNames,sampleParm):
1528
1529	def OnKeyPress(event):
1530	if event.key == 's' and sampleParm:
1531	if G2frame.xAxis:
1532	G2frame.xAxis = False
1533	else:
1534	G2frame.xAxis = True
1535	Draw(False)
1536	try:
1537	plotNum = G2frame.G2plotNB.plotList.index('Sequential refinement')
1538	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1539	Page.figure.clf()
1540	Plot = Page.figure.gca()
1541	if not Page.IsShown():
1542	Page.Show()
1543	except ValueError:
1544	Plot = G2frame.G2plotNB.addMpl('Sequential refinement').gca()
1545	plotNum = G2frame.G2plotNB.plotList.index('Sequential refinement')
1546	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1547	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
1548	G2frame.xAxis = False
1549
1550	def Draw(newPlot):
1551	Page.SetFocus()
1552	G2frame.G2plotNB.status.SetFields(['','press s to toggle x-axis = sample environment parameter'])
1553	if len(SeqData):
1554	Plot.clear()
1555	if G2frame.xAxis:
1556	xName = sampleParm.keys()[0]
1557	X = sampleParm[xName]
1558	else:
1559	X = np.arange(0,len(SeqData[0]),1)
1560	xName = 'Data sequence number'
1561	for Y,sig,name in zip(SeqData,SeqSig,SeqNames):
1562	Plot.errorbar(X,Y,yerr=sig,label=name)
1563	Plot.legend(loc='best')
1564	Plot.set_ylabel('Parameter values')
1565	Plot.set_xlabel(xName)
1566	Page.canvas.draw()
1567	Draw(True)
1568
1569	def PlotExposedImage(G2frame,newPlot=False,event=None):
1570	'''General access module for 2D image plotting
1571	'''
1572	plotNo = G2frame.G2plotNB.nb.GetSelection()
1573	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
1574	PlotImage(G2frame,newPlot,event,newImage=True)
1575	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
1576	PlotIntegration(G2frame,newPlot,event)
1577
1578	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
1579	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
1580	masks, etc.
1581	'''
1582	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
1583	import numpy.ma as ma
1584	Dsp = lambda tth,wave: wave/(2.*sind(tth/2.))
1585	global Data,Masks
1586	colors=['b','g','r','c','m','k']
1587	Data = G2frame.PatternTree.GetItemPyData(
1588	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
1589	Masks = G2frame.PatternTree.GetItemPyData(
1590	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
1591
1592	def OnImMotion(event):
1593	Page.canvas.SetToolTipString('')
1594	sizexy = Data['size']
1595	if event.xdata and event.ydata: #avoid out of frame errors
1596	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1597	item = G2frame.itemPicked
1598	pixelSize = Data['pixelSize']
1599	scalex = 1000./pixelSize[0]
1600	scaley = 1000./pixelSize[1]
1601	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
1602	if 'Text' in str(item):
1603	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
1604	else:
1605	xcent,ycent = Data['center']
1606	xpos = event.xdata-xcent
1607	ypos = event.ydata-ycent
1608	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
1609	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
1610	Page.canvas.SetToolTipString('%6d deg'%(azm))
1611	elif 'line1' in str(item) or 'line2' in str(item):
1612	Page.canvas.SetToolTipString('%8.3fdeg'%(tth))
1613	else:
1614	xpos = event.xdata
1615	ypos = event.ydata
1616	xpix = xpos*scalex
1617	ypix = ypos*scaley
1618	Int = 0
1619	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
1620	Int = G2frame.ImageZ[ypix][xpix]
1621	tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
1622	Q = 2.*math.pi/dsp
1623	if G2frame.setPoly:
1624	G2frame.G2plotNB.status.SetFields(['','Polygon mask pick - LB next point, RB close polygon'])
1625	else:
1626	G2frame.G2plotNB.status.SetFields(\
1627	['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)])
1628
1629	def OnImPlotKeyPress(event):
1630	try:
1631	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
1632	except TypeError:
1633	return
1634	if PickName == 'Masks':
1635	Xpos = event.xdata
1636	if not Xpos: #got point out of frame
1637	return
1638	Ypos = event.ydata
1639	if event.key == 's':
1640	Masks['Points'].append([Xpos,Ypos,1.])
1641	elif event.key == 'r':
1642	tth = G2img.GetTth(Xpos,Ypos,Data)
1643	Masks['Rings'].append([tth,0.1])
1644	elif event.key == 'a':
1645	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
1646	azm = int(azm)
1647	Masks['Arcs'].append([tth,[azm-5,azm+5],0.1])
1648	elif event.key == 'p':
1649	G2frame.setPoly = True
1650	Masks['Polygons'].append([])
1651	G2frame.G2plotNB.status.SetFields(['','Polygon mask active - LB pick next point, RB close polygon'])
1652	G2imG.UpdateMasks(G2frame,Masks)
1653	elif PickName == 'Image Controls':
1654	if event.key == 'c':
1655	Xpos = event.xdata
1656	if not Xpos: #got point out of frame
1657	return
1658	Ypos = event.ydata
1659	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
1660	'Center change',style=wx.OK\|wx.CANCEL)
1661	try:
1662	if dlg.ShowModal() == wx.ID_OK:
1663	print 'move center to: ',Xpos,Ypos
1664	Data['center'] = [Xpos,Ypos]
1665	G2imG.UpdateImageControls(G2frame,Data,Masks)
1666	finally:
1667	dlg.Destroy()
1668	elif event.key == 'l':
1669	if G2frame.logPlot:
1670	G2frame.logPlot = False
1671	else:
1672	G2frame.logPlot = True
1673	PlotImage(G2frame,newImage=True)
1674
1675	def OnKeyBox(event):
1676	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
1677	event.key = cb.GetValue()[0]
1678	cb.SetValue(' key press')
1679	if event.key in 'l':
1680	OnImPlotKeyPress(event)
1681
1682	def OnImPick(event):
1683	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
1684	return
1685	if G2frame.setPoly:
1686	polygon = Masks['Polygons'][-1]
1687	xpos,ypos = event.mouseevent.xdata,event.mouseevent.ydata
1688	if xpos and ypos: #point inside image
1689	if len(polygon) > 2 and event.mouseevent.button == 3:
1690	x0,y0 = polygon[0]
1691	polygon.append([x0,y0])
1692	G2frame.setPoly = False
1693	G2frame.G2plotNB.status.SetFields(['','Polygon closed - RB drag a vertex to change shape'])
1694	else:
1695	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(xpos,ypos)])
1696	polygon.append([xpos,ypos])
1697	G2imG.UpdateMasks(G2frame,Masks)
1698	else:
1699	if G2frame.itemPicked is not None: return
1700	G2frame.itemPicked = event.artist
1701	G2frame.mousePicked = event.mouseevent
1702
1703	def OnImRelease(event):
1704	try:
1705	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
1706	except TypeError:
1707	return
1708	if PickName not in ['Image Controls','Masks']:
1709	return
1710	pixelSize = Data['pixelSize']
1711	scalex = 1000./pixelSize[0]
1712	scaley = 1000./pixelSize[1]
1713	pixLimit = Data['pixLimit']
1714	if G2frame.itemPicked is None and PickName == 'Image Controls':
1715	# sizexy = Data['size']
1716	Xpos = event.xdata
1717	if not (Xpos and G2frame.ifGetRing): #got point out of frame
1718	return
1719	Ypos = event.ydata
1720	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
1721	if event.button == 1:
1722	Xpix = Xpos*scalex
1723	Ypix = Ypos*scaley
1724	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ,pixLimit,Xpix,Ypix)
1725	if I and J:
1726	xpos += .5 #shift to pixel center
1727	ypos += .5
1728	xpos /= scalex #convert to mm
1729	ypos /= scaley
1730	Data['ring'].append([xpos,ypos])
1731	elif event.button == 3:
1732	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...')
1733	if G2img.ImageCalibrate(G2frame,Data):
1734	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check')
1735	print 'Calibration successful'
1736	else:
1737	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose')
1738	print 'Calibration failed'
1739	G2frame.ifGetRing = False
1740	G2imG.UpdateImageControls(G2frame,Data,Masks)
1741	return
1742	PlotImage(G2frame,newImage=False)
1743	return
1744	else:
1745	xpos = event.xdata
1746	if xpos: #avoid out of frame mouse position
1747	ypos = event.ydata
1748	if G2frame.ifGetRing: #delete a calibration ring pick
1749	xypos = [xpos,ypos]
1750	rings = Data['ring']
1751	for ring in rings:
1752	if np.allclose(ring,xypos,.01,0):
1753	rings.remove(ring)
1754	else:
1755	tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
1756	itemPicked = str(G2frame.itemPicked)
1757	if 'Line2D' in itemPicked and PickName == 'Image Controls':
1758	if 'line1' in itemPicked:
1759	Data['IOtth'][0] = max(tth,0.001)
1760	elif 'line2' in itemPicked:
1761	Data['IOtth'][1] = tth
1762	elif 'line3' in itemPicked:
1763	Data['LRazimuth'][0] = int(azm)
1764	if Data['fullIntegrate']:
1765	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
1766	elif 'line4' in itemPicked and not Data['fullIntegrate']:
1767	Data['LRazimuth'][1] = int(azm)
1768
1769	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
1770	Data['LRazimuth'][0] -= 360
1771
1772	azLim = np.array(Data['LRazimuth'])
1773	if np.any(azLim>360):
1774	azLim -= 360
1775	Data['LRazimuth'] = list(azLim)
1776
1777	if Data['IOtth'][0] > Data['IOtth'][1]:
1778	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
1779
1780	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
1781	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
1782	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
1783	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
1784	elif 'Circle' in itemPicked and PickName == 'Masks':
1785	spots = Masks['Points']
1786	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
1787	newPos = np.array([float(newPos[0]),float(newPos[1])])
1788	for spot in spots:
1789	if np.allclose(np.array([spot[:2]]),newPos):
1790	spot[:2] = xpos,ypos
1791	G2imG.UpdateMasks(G2frame,Masks)
1792	elif 'Line2D' in itemPicked and PickName == 'Masks':
1793	Obj = G2frame.itemPicked.findobj()
1794	rings = Masks['Rings']
1795	arcs = Masks['Arcs']
1796	polygons = Masks['Polygons']
1797	for ring in G2frame.ringList:
1798	if Obj == ring[0]:
1799	rN = ring[1]
1800	if ring[2] == 'o':
1801	rings[rN][0] = G2img.GetTth(xpos,ypos,Data)-rings[rN][1]/2.
1802	else:
1803	rings[rN][0] = G2img.GetTth(xpos,ypos,Data)+rings[rN][1]/2.
1804	for arc in G2frame.arcList:
1805	if Obj == arc[0]:
1806	aN = arc[1]
1807	if arc[2] == 'o':
1808	arcs[aN][0] = G2img.GetTth(xpos,ypos,Data)-arcs[aN][2]/2
1809	elif arc[2] == 'i':
1810	arcs[aN][0] = G2img.GetTth(xpos,ypos,Data)+arcs[aN][2]/2
1811	elif arc[2] == 'l':
1812	arcs[aN][1][0] = int(G2img.GetAzm(xpos,ypos,Data))
1813	else:
1814	arcs[aN][1][1] = int(G2img.GetAzm(xpos,ypos,Data))
1815	for poly in G2frame.polyList:
1816	if Obj == poly[0]:
1817	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
1818	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
1819	pN = poly[1]
1820	for i,xy in enumerate(polygons[pN]):
1821	if np.allclose(np.array([xy]),oldPos,atol=1.0):
1822	polygons[pN][i] = xpos,ypos
1823	G2imG.UpdateMasks(G2frame,Masks)
1824	# else: #keep for future debugging
1825	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
1826	PlotImage(G2frame,newImage=True)
1827	G2frame.itemPicked = None
1828
1829	try:
1830	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
1831	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1832	if not newPlot:
1833	Plot = Page.figure.gca() #get previous powder plot & get limits
1834	xylim = Plot.get_xlim(),Plot.get_ylim()
1835	if newImage:
1836	Page.figure.clf()
1837	Plot = Page.figure.gca() #get a fresh plot after clf()
1838
1839	except ValueError:
1840	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
1841	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
1842	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1843	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
1844	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
1845	Page.canvas.mpl_connect('pick_event', OnImPick)
1846	Page.canvas.mpl_connect('button_release_event', OnImRelease)
1847	xylim = []
1848	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
1849	Page.SetFocus()
1850	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
1851	G2frame.G2plotNB.status.DestroyChildren()
1852	if G2frame.logPlot:
1853	Title = 'log('+Title+')'
1854	Plot.set_title(Title)
1855	try:
1856	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
1857	Choice = (' key press','l: log(I) on',)
1858	if G2frame.logPlot:
1859	Choice[1] = 'l: log(I) off'
1860	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,
1861	choices=Choice)
1862	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
1863	cb.SetValue(' key press')
1864	except TypeError:
1865	pass
1866	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
1867	if imagefile != G2frame.oldImagefile:
1868	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
1869	if not imagefile:
1870	G2frame.G2plotNB.Delete('2D Powder Image')
1871	return
1872	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
1873	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
1874	# print G2frame.ImageZ.shape,G2frame.ImageZ.size,Data['size'] #might be useful debugging line
1875	G2frame.oldImagefile = imagefile
1876
1877	imScale = 1
1878	if len(G2frame.ImageZ) > 1024:
1879	imScale = len(G2frame.ImageZ)/1024
1880	sizexy = Data['size']
1881	pixelSize = Data['pixelSize']
1882	scalex = 1000./pixelSize[0]
1883	scaley = 1000./pixelSize[1]
1884	Xmax = sizexy[0]*pixelSize[0]/1000.
1885	Ymax = sizexy[1]*pixelSize[1]/1000.
1886	xlim = (0,Xmax)
1887	ylim = (Ymax,0)
1888	Imin,Imax = Data['range'][1]
1889	acolor = mpl.cm.get_cmap(Data['color'])
1890	xcent,ycent = Data['center']
1891	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
1892	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
1893	#do threshold mask - "real" mask - others are just bondaries
1894	Zlim = Masks['Thresholds'][1]
1895	wx.BeginBusyCursor()
1896	try:
1897
1898	if newImage:
1899	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]),Zlim[1])
1900	MaskA = ma.getmaskarray(MA)
1901	A = G2img.ImageCompress(MA,imScale)
1902	AM = G2img.ImageCompress(MaskA,imScale)
1903	if G2frame.logPlot:
1904	A = np.where(A>0,np.log(A),0)
1905	AM = np.where(AM>0,np.log(AM),0)
1906	Imin,Imax = [np.amin(A),np.amax(A)]
1907	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
1908	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
1909	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
1910	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
1911	if G2frame.setPoly:
1912	Img.set_picker(True)
1913
1914	Plot.plot(xcent,ycent,'x')
1915	if Data['showLines']:
1916	LRAzim = Data['LRazimuth'] #NB: integers
1917	Nazm = Data['outAzimuths']
1918	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
1919	AzmthOff = Data['azmthOff']
1920	IOtth = Data['IOtth']
1921	wave = Data['wavelength']
1922	dspI = wave/(2.0*sind(IOtth[0]/2.0))
1923	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
1924	dspO = wave/(2.0*sind(IOtth[1]/2.0))
1925	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
1926	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
1927	if ellI:
1928	xyI = []
1929	for azm in Azm:
1930	xyI.append(G2img.GetDetectorXY(dspI,azm-90.,Data))
1931	xyI = np.array(xyI)
1932	arcxI,arcyI = xyI.T
1933	Plot.plot(arcxI,arcyI,picker=3)
1934	if ellO:
1935	xyO = []
1936	for azm in Azm:
1937	xyO.append(G2img.GetDetectorXY(dspO,azm-90.,Data))
1938	xyO = np.array(xyO)
1939	arcxO,arcyO = xyO.T
1940	Plot.plot(arcxO,arcyO,picker=3)
1941	if ellO and ellI:
1942	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
1943	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
1944	for i in range(Nazm):
1945	cake = LRAzim[0]+i*delAzm-AzmthOff
1946	ind = np.searchsorted(Azm,cake)
1947	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
1948
1949	for xring,yring in Data['ring']:
1950	Plot.plot(xring,yring,'r+',picker=3)
1951	if Data['setRings']:
1952	# rings = np.concatenate((Data['rings']),axis=0)
1953	N = 0
1954	for ring in Data['rings']:
1955	xring,yring = np.array(ring).T[:2]
1956	Plot.plot(xring,yring,'+',color=colors[N%6])
1957	N += 1
1958	for ellipse in Data['ellipses']:
1959	cent,phi,[width,height],col = ellipse
1960	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
1961	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
1962	#masks - mask lines numbered after integration limit lines
1963	spots = Masks['Points']
1964	rings = Masks['Rings']
1965	arcs = Masks['Arcs']
1966	polygons = Masks['Polygons']
1967	for x,y,d in spots:
1968	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
1969	G2frame.ringList = []
1970	for iring,(tth,thick) in enumerate(rings):
1971	wave = Data['wavelength']
1972	x1,y1 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth+thick/2.,wave),Data))),2)
1973	x2,y2 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth-thick/2.,wave),Data))),2)
1974	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
1975	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
1976	G2frame.arcList = []
1977	for iarc,(tth,azm,thick) in enumerate(arcs):
1978	wave = Data['wavelength']
1979	x1,y1 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth+thick/2.,wave),Data),azm)),2)
1980	x2,y2 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(max(0.01,tth-thick/2.),wave),Data),azm)),2)
1981	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
1982	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
1983	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
1984	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
1985	G2frame.polyList = []
1986	for ipoly,polygon in enumerate(polygons):
1987	x,y = np.hsplit(np.array(polygon),2)
1988	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
1989	Plot.plot(x,y,'r')
1990	if newImage:
1991	colorBar = Page.figure.colorbar(Img)
1992	Plot.set_xlim(xlim)
1993	Plot.set_ylim(ylim)
1994	Plot.invert_yaxis()
1995	if not newPlot and xylim:
1996	Page.toolbar.push_current()
1997	Plot.set_xlim(xylim[0])
1998	Plot.set_ylim(xylim[1])
1999	xylim = []
2000	Page.toolbar.push_current()
2001	Page.toolbar.draw()
2002	else:
2003	Page.canvas.draw()
2004	finally:
2005	wx.EndBusyCursor()
2006
2007	def PlotIntegration(G2frame,newPlot=False,event=None):
2008	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
2009	'''
2010
2011	def OnMotion(event):
2012	Page.canvas.SetToolTipString('')
2013	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2014	azm = event.ydata
2015	tth = event.xdata
2016	if azm and tth:
2017	G2frame.G2plotNB.status.SetFields(\
2018	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
2019
2020	try:
2021	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
2022	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2023	if not newPlot:
2024	Plot = Page.figure.gca() #get previous plot & get limits
2025	xylim = Plot.get_xlim(),Plot.get_ylim()
2026	Page.figure.clf()
2027	Plot = Page.figure.gca() #get a fresh plot after clf()
2028
2029	except ValueError:
2030	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
2031	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
2032	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2033	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2034	Page.views = False
2035	view = False
2036	if not event:
2037	Page.SetFocus()
2038
2039	Data = G2frame.PatternTree.GetItemPyData(
2040	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
2041	image = G2frame.Integrate[0]
2042	xsc = G2frame.Integrate[1]
2043	ysc = G2frame.Integrate[2]
2044	Imin,Imax = Data['range'][1]
2045	acolor = mpl.cm.get_cmap(Data['color'])
2046	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
2047	Plot.set_ylabel('azimuth',fontsize=12)
2048	Plot.set_xlabel('2-theta',fontsize=12)
2049	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
2050	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
2051	colorBar = Page.figure.colorbar(Img)
2052	if Data['ellipses']:
2053	for ellipse in Data['ellipses']:
2054	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
2055	x,y = np.hsplit(ring,2)
2056	tth,azm = G2img.GetTthAzm(x,y,Data)
2057	# azm = np.where(azm < 0.,azm+360,azm)
2058	Plot.plot(tth,azm,'b,')
2059	if not newPlot:
2060	Page.toolbar.push_current()
2061	Plot.set_xlim(xylim[0])
2062	Plot.set_ylim(xylim[1])
2063	xylim = []
2064	Page.toolbar.push_current()
2065	Page.toolbar.draw()
2066	else:
2067	Page.canvas.draw()
2068
2069	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
2070	'''a test plot routine - not normally used
2071	'''
2072
2073	def OnMotion(event):
2074	Page.canvas.SetToolTipString('')
2075	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2076	azm = event.xdata
2077	tth = event.ydata
2078	if azm and tth:
2079	G2frame.G2plotNB.status.SetFields(\
2080	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
2081
2082	try:
2083	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
2084	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2085	if not newPlot:
2086	Plot = Page.figure.gca() #get previous plot & get limits
2087	xylim = Plot.get_xlim(),Plot.get_ylim()
2088	Page.figure.clf()
2089	Plot = Page.figure.gca() #get a fresh plot after clf()
2090
2091	except ValueError:
2092	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
2093	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
2094	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2095	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2096	Page.views = False
2097	view = False
2098	Page.SetFocus()
2099
2100	Data = G2frame.PatternTree.GetItemPyData(
2101	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
2102	Imin,Imax = Data['range'][1]
2103	step = (Imax-Imin)/5.
2104	V = np.arange(Imin,Imax,step)
2105	acolor = mpl.cm.get_cmap(Data['color'])
2106	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
2107	Plot.set_xlabel('azimuth',fontsize=12)
2108	Plot.set_ylabel('2-theta',fontsize=12)
2109	Plot.contour(tax,tay,taz,V,cmap=acolor)
2110	if Data['showLines']:
2111	IOtth = Data['IOtth']
2112	if Data['fullIntegrate']:
2113	LRAzim = [-180,180]
2114	else:
2115	LRAzim = Data['LRazimuth'] #NB: integers
2116	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
2117	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
2118	if not Data['fullIntegrate']:
2119	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
2120	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
2121	if Data['setRings']:
2122	rings = np.concatenate((Data['rings']),axis=0)
2123	for xring,yring,dsp in rings:
2124	x,y = G2img.GetTthAzm(xring,yring,Data)
2125	Plot.plot(y,x,'r+')
2126	if Data['ellipses']:
2127	for ellipse in Data['ellipses']:
2128	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
2129	x,y = np.hsplit(ring,2)
2130	tth,azm = G2img.GetTthAzm(x,y,Data)
2131	Plot.plot(azm,tth,'b,')
2132	if not newPlot:
2133	Page.toolbar.push_current()
2134	Plot.set_xlim(xylim[0])
2135	Plot.set_ylim(xylim[1])
2136	xylim = []
2137	Page.toolbar.push_current()
2138	Page.toolbar.draw()
2139	else:
2140	Page.canvas.draw()
2141
2142	def PlotStructure(G2frame,data):
2143	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
2144	thermal motion ellipsoids and polyhedra
2145	'''
2146	generalData = data['General']
2147	cell = generalData['Cell'][1:7]
2148	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
2149	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
2150	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
2151	Mydir = generalData['Mydir']
2152	atomData = data['Atoms']
2153	drawingData = data['Drawing']
2154	drawAtoms = drawingData['Atoms']
2155	cx,ct,cs = drawingData['atomPtrs']
2156	Wt = [255,255,255]
2157	Rd = [255,0,0]
2158	Gr = [0,255,0]
2159	Bl = [0,0,255]
2160	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]])
2161	uEdges = np.array([
2162	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
2163	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
2164	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
2165	uColors = [Rd,Gr,Bl,Wt, Wt,Wt,Wt,Wt, Wt,Wt,Wt,Wt]
2166	altDown = False
2167	shiftDown = False
2168	ctrlDown = False
2169
2170	def OnKeyBox(event):
2171	import Image
2172	Draw() #make sure plot is fresh!!
2173	mode = cb.GetValue()
2174	Fname = Mydir+'\\'+generalData['Name']+'.'+mode
2175	size = Page.canvas.GetSize()
2176	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
2177	if mode in ['jpeg',]:
2178	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
2179	im = Image.new("RGBA", (size[0],size[1]))
2180	else:
2181	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
2182	im = Image.new("RGB", (size[0],size[1]))
2183	im.fromstring(Pix)
2184	im.save(Fname,mode)
2185	cb.SetValue(' Save as:')
2186	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
2187
2188	def GetTruePosition(xy,Add=False):
2189	View = glGetIntegerv(GL_VIEWPORT)
2190	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
2191	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
2192	Zmax = 1.
2193	if Add:
2194	Indx = GetSelectedAtoms()
2195	for i,atom in enumerate(drawAtoms):
2196	x,y,z = atom[cx:cx+3]
2197	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
2198	XY = [int(X),int(View[3]-Y)]
2199	if np.allclose(xy,XY,atol=10) and Z < Zmax:
2200	Zmax = Z
2201	try:
2202	Indx.remove(i)
2203	ClearSelectedAtoms()
2204	for id in Indx:
2205	SetSelectedAtoms(id,Add)
2206	except:
2207	SetSelectedAtoms(i,Add)
2208
2209	def OnMouseDown(event):
2210	xy = event.GetPosition()
2211	if event.ShiftDown():
2212	if event.LeftIsDown():
2213	GetTruePosition(xy)
2214	elif event.RightIsDown():
2215	GetTruePosition(xy,True)
2216	else:
2217	drawingData['Rotation'][3] = list(xy)
2218	Draw()
2219
2220	def OnMouseMove(event):
2221	if event.ShiftDown():
2222	return
2223	newxy = event.GetPosition()
2224	page = getSelection()
2225	if event.ControlDown() and drawingData['showABC']:
2226	if event.LeftIsDown():
2227	SetTestRot(newxy)
2228	elif event.RightIsDown():
2229	SetTestPos(newxy)
2230	elif event.MiddleIsDown():
2231	SetTestRotZ(newxy)
2232	x,y,z = drawingData['testPos'][0]
2233	G2frame.G2plotNB.status.SetStatusText('moving test point %.4f,%.4f,%.4f'%(x,y,z),1)
2234	Draw()
2235
2236	if event.Dragging() and not event.ControlDown():
2237	if event.LeftIsDown():
2238	SetRotation(newxy)
2239	angX,angY,angZ = drawingData['Rotation'][:3]
2240	G2frame.G2plotNB.status.SetStatusText('New rotation: %.2f, %.2f ,%.2f'%(angX,angY,angZ),1)
2241	elif event.RightIsDown():
2242	SetTranslation(newxy)
2243	Tx,Ty,Tz = drawingData['viewPoint'][0]
2244	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
2245	elif event.MiddleIsDown():
2246	SetRotationZ(newxy)
2247	angX,angY,angZ = drawingData['Rotation'][:3]
2248	G2frame.G2plotNB.status.SetStatusText('New rotation: %.2f, %.2f, %.2f'%(angX,angY,angZ),1)
2249	Draw()
2250
2251	def OnMouseWheel(event):
2252	if event.ShiftDown():
2253	return
2254	drawingData['cameraPos'] += event.GetWheelRotation()/24
2255	drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos']))
2256	G2frame.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(drawingData['cameraPos']),1)
2257	page = getSelection()
2258	if page:
2259	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
2260	panel = G2frame.dataDisplay.GetPage(page).GetChildren()[0].GetChildren()
2261	names = [child.GetName() for child in panel]
2262	panel[names.index('cameraPos')].SetLabel('Camera Position: '+'%.2f'%(drawingData['cameraPos']))
2263	panel[names.index('cameraSlider')].SetValue(drawingData['cameraPos'])
2264	Draw()
2265
2266	def getSelection():
2267	try:
2268	return G2frame.dataDisplay.GetSelection()
2269	except AttributeError:
2270	G2frame.G2plotNB.status.SetStatusText('Select this from Phase data window!')
2271	return 0
2272
2273	def SetViewPointText(VP):
2274	page = getSelection()
2275	if page:
2276	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
2277	panel = G2frame.dataDisplay.GetPage(page).GetChildren()[0].GetChildren()
2278	names = [child.GetName() for child in panel]
2279	panel[names.index('viewPoint')].SetValue('%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]))
2280
2281	def ClearSelectedAtoms():
2282	page = getSelection()
2283	if page:
2284	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
2285	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Draw Atoms
2286	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
2287	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
2288
2289	def SetSelectedAtoms(ind,Add=False):
2290	page = getSelection()
2291	if page:
2292	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
2293	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add) #this is the Atoms grid in Draw Atoms
2294	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
2295	Id = drawAtoms[ind][-2]
2296	for i,atom in enumerate(atomData):
2297	if atom[-1] == Id:
2298	G2frame.dataDisplay.GetPage(page).SelectRow(i) #this is the Atoms grid in Atoms
2299
2300	def GetSelectedAtoms():
2301	page = getSelection()
2302	Ind = []
2303	if page:
2304	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
2305	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Draw Atoms
2306	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
2307	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Atoms
2308	return Ind
2309
2310	def OnKey(event): #on key UP!!
2311	keyCode = event.GetKeyCode()
2312	if keyCode > 255:
2313	keyCode = 0
2314	key,xyz = chr(keyCode),event.GetPosition()
2315	indx = drawingData['selectedAtoms']
2316	if key in ['c','C']:
2317	drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
2318	drawingData['testPos'] = [[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]
2319	drawingData['Rotation'] = [0.0,0.0,0.0,[]]
2320	SetViewPointText(drawingData['viewPoint'][0])
2321	elif key in ['n','N']:
2322	drawAtoms = drawingData['Atoms']
2323	pI = drawingData['viewPoint'][1]
2324	if indx:
2325	pI[0] = indx[pI[1]]
2326	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2327	pI[1] += 1
2328	if pI[1] >= len(indx):
2329	pI[1] = 0
2330	else:
2331	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2332	pI[0] += 1
2333	if pI[0] >= len(drawAtoms):
2334	pI[0] = 0
2335	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
2336	SetViewPointText(drawingData['viewPoint'][0])
2337	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
2338
2339	elif key in ['p','P']:
2340	drawAtoms = drawingData['Atoms']
2341	pI = drawingData['viewPoint'][1]
2342	if indx:
2343	pI[0] = indx[pI[1]]
2344	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2345	pI[1] -= 1
2346	if pI[1] < 0:
2347	pI[1] = len(indx)-1
2348	else:
2349	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2350	pI[0] -= 1
2351	if pI[0] < 0:
2352	pI[0] = len(drawAtoms)-1
2353	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
2354	SetViewPointText(drawingData['viewPoint'][0])
2355	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
2356	Draw()
2357
2358	def SetBackground():
2359	R,G,B,A = Page.camera['backColor']
2360	glClearColor(R,G,B,A)
2361	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
2362
2363	def SetLights():
2364	glEnable(GL_DEPTH_TEST)
2365	glShadeModel(GL_SMOOTH)
2366	glEnable(GL_LIGHTING)
2367	glEnable(GL_LIGHT0)
2368	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
2369	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
2370	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
2371
2372	def SetTranslation(newxy):
2373	Tx,Ty,Tz = drawingData['viewPoint'][0]
2374	anglex,angley,anglez,oldxy = drawingData['Rotation']
2375	Rx = G2lat.rotdMat(anglex,0)
2376	Ry = G2lat.rotdMat(angley,1)
2377	Rz = G2lat.rotdMat(anglez,2)
2378	dxy = list(newxy-oldxy)+[0,]
2379	dxy = np.inner(Bmat,np.inner(Rz,np.inner(Ry,np.inner(Rx,dxy))))
2380	Tx -= dxy[0]*0.01
2381	Ty += dxy[1]*0.01
2382	Tz -= dxy[2]*0.01
2383	drawingData['Rotation'][3] = list(newxy)
2384	drawingData['viewPoint'][0] = Tx,Ty,Tz
2385	SetViewPointText([Tx,Ty,Tz])
2386
2387	def SetTestPos(newxy):
2388	Tx,Ty,Tz = drawingData['testPos'][0]
2389	anglex,angley,anglez,oldxy = drawingData['Rotation']
2390	Rx = G2lat.rotdMat(anglex,0)
2391	Ry = G2lat.rotdMat(angley,1)
2392	Rz = G2lat.rotdMat(anglez,2)
2393	dxy = list(newxy-oldxy)+[0,]
2394	dxy = np.inner(Rz,np.inner(Ry,np.inner(Rx,dxy)))
2395	Tx += dxy[0]*0.001
2396	Ty -= dxy[1]*0.001
2397	Tz += dxy[2]*0.001
2398	drawingData['Rotation'][3] = list(newxy)
2399	drawingData['testPos'][0] = Tx,Ty,Tz
2400
2401	def SetTestRot(newxy):
2402	Txyz = np.array(drawingData['testPos'][0])
2403	oldxy = drawingData['testPos'][2]
2404	Ax,Ay,Az = drawingData['testPos'][1]
2405	Vxyz = np.array(drawingData['viewPoint'][0])
2406	Dxyz = np.inner(Amat,Txyz-Vxyz)
2407	dxy = list(newxy-oldxy)+[0,]
2408	Ax += dxy[1]*0.01
2409	Ay += dxy[0]*0.01
2410	Rx = G2lat.rotdMat(Ax,0)
2411	Ry = G2lat.rotdMat(Ay,1)
2412	Dxyz = np.inner(Ry,np.inner(Rx,Dxyz))
2413	Dxyz = np.inner(Bmat,Dxyz)+Vxyz
2414	drawingData['testPos'][1] = [Ax,Ay,Az]
2415	drawingData['testPos'][2] = newxy
2416	drawingData['testPos'][0] = Dxyz
2417
2418	def SetTestRotZ(newxy):
2419	Txyz = np.array(drawingData['testPos'][0])
2420	oldxy = drawingData['testPos'][2]
2421	Ax,Ay,Az = drawingData['testPos'][1]
2422	Vxyz = np.array(drawingData['viewPoint'][0])
2423	Dxyz = np.inner(Amat,Txyz-Vxyz)
2424	dxy = list(newxy-oldxy)+[0,]
2425	Az += (dxy[0]+dxy[1])*.01
2426	Rz = G2lat.rotdMat(Az,2)
2427	Dxyz = np.inner(Rz,Dxyz)
2428	Dxyz = np.inner(Bmat,Dxyz)+Vxyz
2429	drawingData['testPos'][1] = [Ax,Ay,Az]
2430	drawingData['testPos'][2] = newxy
2431	drawingData['testPos'][0] = Dxyz
2432
2433	def SetRotation(newxy):
2434	anglex,angley,anglez,oldxy = drawingData['Rotation']
2435	dxy = newxy-oldxy
2436	anglex += dxy[1]*.25
2437	angley += dxy[0]*.25
2438	oldxy = newxy
2439	drawingData['Rotation'] = [anglex,angley,anglez,list(oldxy)]
2440
2441	def SetRotationZ(newxy):
2442	anglex,angley,anglez,oldxy = drawingData['Rotation']
2443	dxy = newxy-oldxy
2444	anglez += (dxy[0]+dxy[1])*.25
2445	oldxy = newxy
2446	drawingData['Rotation'] = [anglex,angley,anglez,list(oldxy)]
2447
2448	def RenderBox():
2449	glEnable(GL_COLOR_MATERIAL)
2450	glLineWidth(2)
2451	glEnable(GL_BLEND)
2452	glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
2453	glEnable(GL_LINE_SMOOTH)
2454	glBegin(GL_LINES)
2455	for line,color in zip(uEdges,uColors):
2456	glColor3ubv(color)
2457	glVertex3fv(line[0])
2458	glVertex3fv(line[1])
2459	glEnd()
2460	glColor4ubv([0,0,0,0])
2461	glDisable(GL_LINE_SMOOTH)
2462	glDisable(GL_BLEND)
2463	glDisable(GL_COLOR_MATERIAL)
2464
2465	def RenderUnitVectors(x,y,z):
2466	xyz = np.array([x,y,z])
2467	glEnable(GL_COLOR_MATERIAL)
2468	glLineWidth(1)
2469	glPushMatrix()
2470	glTranslate(x,y,z)
2471	glScalef(1/cell[0],1/cell[1],1/cell[2])
2472	glBegin(GL_LINES)
2473	for line,color in zip(uEdges,uColors)[:3]:
2474	glColor3ubv(color)
2475	glVertex3fv(line[0])
2476	glVertex3fv(line[1])
2477	glEnd()
2478	glPopMatrix()
2479	glColor4ubv([0,0,0,0])
2480	glDisable(GL_COLOR_MATERIAL)
2481
2482	def RenderSphere(x,y,z,radius,color):
2483	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
2484	glPushMatrix()
2485	glTranslate(x,y,z)
2486	glMultMatrixf(B4mat.T)
2487	q = gluNewQuadric()
2488	gluSphere(q,radius,20,10)
2489	glPopMatrix()
2490
2491	def RenderEllipsoid(x,y,z,ellipseProb,E,R4,color):
2492	s1,s2,s3 = E
2493	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
2494	glPushMatrix()
2495	glTranslate(x,y,z)
2496	glMultMatrixf(B4mat.T)
2497	glMultMatrixf(R4.T)
2498	glEnable(GL_NORMALIZE)
2499	glScale(s1,s2,s3)
2500	q = gluNewQuadric()
2501	gluSphere(q,ellipseProb,20,10)
2502	glDisable(GL_NORMALIZE)
2503	glPopMatrix()
2504
2505	def RenderBonds(x,y,z,Bonds,radius,color,slice=20):
2506	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
2507	glPushMatrix()
2508	glTranslate(x,y,z)
2509	glMultMatrixf(B4mat.T)
2510	for bond in Bonds:
2511	glPushMatrix()
2512	Dx = np.inner(Amat,bond)
2513	Z = np.sqrt(np.sum(Dx**2))
2514	azm = atan2d(-Dx[1],-Dx[0])
2515	phi = acosd(Dx[2]/Z)
2516	glRotate(-azm,0,0,1)
2517	glRotate(phi,1,0,0)
2518	q = gluNewQuadric()
2519	gluCylinder(q,radius,radius,Z,slice,2)
2520	glPopMatrix()
2521	glPopMatrix()
2522
2523	def RenderLines(x,y,z,Bonds,color):
2524	xyz = np.array([x,y,z])
2525	glEnable(GL_COLOR_MATERIAL)
2526	glLineWidth(1)
2527	glColor3fv(color)
2528	glPushMatrix()
2529	glBegin(GL_LINES)
2530	for bond in Bonds:
2531	glVertex3fv(xyz)
2532	glVertex3fv(xyz+bond)
2533	glEnd()
2534	glColor4ubv([0,0,0,0])
2535	glPopMatrix()
2536	glDisable(GL_COLOR_MATERIAL)
2537
2538	def RenderPolyhedra(x,y,z,Faces,color):
2539	glPushMatrix()
2540	glTranslate(x,y,z)
2541	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
2542	glShadeModel(GL_SMOOTH)
2543	glMultMatrixf(B4mat.T)
2544	for face,norm in Faces:
2545	glPolygonMode(GL_FRONT_AND_BACK,GL_FILL)
2546	glFrontFace(GL_CW)
2547	glNormal3fv(norm)
2548	glBegin(GL_TRIANGLES)
2549	for vert in face:
2550	glVertex3fv(vert)
2551	glEnd()
2552	glPopMatrix()
2553
2554	def RenderBackbone(Backbone,BackboneColor,radius):
2555	glPushMatrix()
2556	glMultMatrixf(B4mat.T)
2557	glEnable(GL_COLOR_MATERIAL)
2558	glShadeModel(GL_SMOOTH)
2559	gleSetJoinStyle(TUBE_NORM_EDGE \| TUBE_JN_ANGLE \| TUBE_JN_CAP)
2560	glePolyCylinder(Backbone,BackboneColor,radius)
2561	glPopMatrix()
2562	glDisable(GL_COLOR_MATERIAL)
2563
2564	def RenderLabel(x,y,z,label,r):
2565	glPushMatrix()
2566	glTranslate(x,y,z)
2567	glMultMatrixf(B4mat.T)
2568	glDisable(GL_LIGHTING)
2569	glColor3f(0,1.,0)
2570	glRasterPos3f(r,r,r)
2571	for c in list(label):
2572	glutBitmapCharacter(GLUT_BITMAP_8_BY_13,ord(c))
2573	glEnable(GL_LIGHTING)
2574	glPopMatrix()
2575
2576	def Draw():
2577	Ind = GetSelectedAtoms()
2578	VS = np.array(Page.canvas.GetSize())
2579	aspect = float(VS[0])/float(VS[1])
2580	cPos = drawingData['cameraPos']
2581	Zclip = drawingData['Zclip']*cPos/200.
2582	anglex,angley,anglez = drawingData['Rotation'][:3]
2583	Tx,Ty,Tz = drawingData['viewPoint'][0]
2584	cx,ct,cs = drawingData['atomPtrs']
2585	bondR = drawingData['bondRadius']
2586	G,g = G2lat.cell2Gmat(cell)
2587	GS = G
2588	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
2589	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
2590	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
2591	ellipseProb = G2lat.criticalEllipse(drawingData['ellipseProb']/100.)
2592
2593	SetBackground()
2594	glInitNames()
2595	glPushName(0)
2596
2597	glMatrixMode(GL_PROJECTION)
2598	glLoadIdentity()
2599	glViewport(0,0,VS[0],VS[1])
2600	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
2601	gluLookAt(0,0,cPos,0,0,0,0,1,0)
2602	SetLights()
2603
2604	glMatrixMode(GL_MODELVIEW)
2605	glLoadIdentity()
2606	glRotate(anglez,0,0,1)
2607	glRotate(anglex,cosd(anglez),-sind(anglez),0)
2608	glRotate(angley,sind(anglez),cosd(anglez),0)
2609	glMultMatrixf(A4mat.T)
2610	glTranslate(-Tx,-Ty,-Tz)
2611	if drawingData['unitCellBox']:
2612	RenderBox()
2613	if drawingData['showABC']:
2614	x,y,z = drawingData['testPos'][0]
2615	# if altDown:
2616	# G2frame.G2plotNB.status.SetStatusText('moving test point %.4f,%.4f,%.4f'%(x,y,z),1)
2617	# else:
2618	# G2frame.G2plotNB.status.SetStatusText('test point %.4f,%.4f,%.4f'%(x,y,z),1)
2619	RenderUnitVectors(x,y,z)
2620	Backbone = []
2621	BackboneColor = []
2622	time0 = time.time()
2623	for iat,atom in enumerate(drawingData['Atoms']):
2624	x,y,z = atom[cx:cx+3]
2625	Bonds = atom[-2]
2626	Faces = atom[-1]
2627	try:
2628	atNum = generalData['AtomTypes'].index(atom[ct])
2629	except ValueError:
2630	atNum = -1
2631	CL = atom[cs+2]
2632	color = np.array(CL)/255.
2633	if iat in Ind:
2634	color = np.array(Gr)/255.
2635	radius = 0.5
2636	if atom[cs] != '':
2637	glLoadName(atom[-3])
2638	if 'balls' in atom[cs]:
2639	vdwScale = drawingData['vdwScale']
2640	ballScale = drawingData['ballScale']
2641	if atNum < 0:
2642	radius = 0.2
2643	elif 'H' == atom[ct]:
2644	if drawingData['showHydrogen']:
2645	if 'vdW' in atom[cs] and atNum >= 0:
2646	radius = vdwScale*generalData['vdWRadii'][atNum]
2647	else:
2648	radius = ballScale*drawingData['sizeH']
2649	else:
2650	radius = 0.0
2651	else:
2652	if 'vdW' in atom[cs]:
2653	radius = vdwScale*generalData['vdWRadii'][atNum]
2654	else:
2655	radius = ballScale*generalData['BondRadii'][atNum]
2656	RenderSphere(x,y,z,radius,color)
2657	if 'sticks' in atom[cs]:
2658	RenderBonds(x,y,z,Bonds,bondR,color)
2659	elif 'ellipsoids' in atom[cs]:
2660	RenderBonds(x,y,z,Bonds,bondR,color)
2661	if atom[cs+3] == 'A':
2662	Uij = atom[cs+5:cs+11]
2663	U = np.multiply(G2spc.Uij2U(Uij),GS)
2664	U = np.inner(Amat,np.inner(U,Amat).T)
2665	E,R = nl.eigh(U)
2666	R4 = np.concatenate((np.concatenate((R,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
2667	E = np.sqrt(E)
2668	if atom[ct] == 'H' and not drawingData['showHydrogen']:
2669	pass
2670	else:
2671	RenderEllipsoid(x,y,z,ellipseProb,E,R4,color)
2672	else:
2673	if atom[ct] == 'H' and not drawingData['showHydrogen']:
2674	pass
2675	else:
2676	radius = ellipseProb*math.sqrt(abs(atom[cs+4]))
2677	RenderSphere(x,y,z,radius,color)
2678	elif 'lines' in atom[cs]:
2679	radius = 0.1
2680	RenderLines(x,y,z,Bonds,color)
2681	# RenderBonds(x,y,z,Bonds,0.05,color,6)
2682	elif atom[cs] == 'sticks':
2683	radius = 0.1
2684	RenderBonds(x,y,z,Bonds,bondR,color)
2685	elif atom[cs] == 'polyhedra':
2686	RenderPolyhedra(x,y,z,Faces,color)
2687	elif atom[cs] == 'backbone':
2688	if atom[ct-1].split()[0] in ['C','N']:
2689	Backbone.append(list(np.inner(Amat,np.array([x,y,z]))))
2690	BackboneColor.append(list(color))
2691
2692	if atom[cs+1] == 'type':
2693	RenderLabel(x,y,z,atom[ct],radius)
2694	elif atom[cs+1] == 'name':
2695	RenderLabel(x,y,z,atom[ct-1],radius)
2696	elif atom[cs+1] == 'number':
2697	RenderLabel(x,y,z,str(iat),radius)
2698	elif atom[cs+1] == 'residue' and atom[ct-1] == 'CA':
2699	RenderLabel(x,y,z,atom[ct-4],radius)
2700	elif atom[cs+1] == '1-letter' and atom[ct-1] == 'CA':
2701	RenderLabel(x,y,z,atom[ct-3],radius)
2702	elif atom[cs+1] == 'chain' and atom[ct-1] == 'CA':
2703	RenderLabel(x,y,z,atom[ct-2],radius)
2704	if Backbone:
2705	RenderBackbone(Backbone,BackboneColor,bondR)
2706	# print time.time()-time0
2707	Page.canvas.SwapBuffers()
2708
2709	def OnSize(event):
2710	Draw()
2711
2712	def OnFocus(event):
2713	Draw()
2714
2715	try:
2716	plotNum = G2frame.G2plotNB.plotList.index(generalData['Name'])
2717	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2718	except ValueError:
2719	Plot = G2frame.G2plotNB.addOgl(generalData['Name'])
2720	plotNum = G2frame.G2plotNB.plotList.index(generalData['Name'])
2721	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2722	Page.views = False
2723	view = False
2724	altDown = False
2725	Page.SetFocus()
2726	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,
2727	choices=(' save as:','jpeg','tiff','bmp'))
2728	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
2729	cb.SetValue(' save as:')
2730	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
2731	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
2732	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
2733	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
2734	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
2735	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
2736	Page.canvas.Bind(wx.EVT_SIZE, OnSize)
2737	Page.canvas.Bind(wx.EVT_SET_FOCUS, OnFocus)
2738	Page.camera['position'] = drawingData['cameraPos']
2739	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
2740	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
2741	Page.canvas.SetCurrent()
2742	Draw()
2743

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