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source: trunk/GSASIIplot.py @ 326

Last change on this file since 326 was 326, checked in by vondreele, 12 years ago
remove cf2py add inverse polefigure
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1	#GSASII plotting routines
2	########### SVN repository information ###################
3	# $Date: 2011-06-30 16:38:20 +0000 (Thu, 30 Jun 2011) $
4	# $Author: vondreele $
5	# $Revision: 326 $
6	# $URL: trunk/GSASIIplot.py $
7	# $Id: GSASIIplot.py 326 2011-06-30 16:38:20Z 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_wxagg import FigureCanvasWxAgg as Canvas
36	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
37
38	# useful degree trig functions
39	sind = lambda x: math.sin(x*math.pi/180.)
40	cosd = lambda x: math.cos(x*math.pi/180.)
41	tand = lambda x: math.tan(x*math.pi/180.)
42	asind = lambda x: 180.*math.asin(x)/math.pi
43	acosd = lambda x: 180.*math.acos(x)/math.pi
44	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
45	atand = lambda x: 180.*math.atan(x)/math.pi
46	# numpy versions
47	npsind = lambda x: np.sin(x*np.pi/180.)
48	npcosd = lambda x: np.cos(x*np.pi/180.)
49	npacosd = lambda x: 180.*np.arccos(x)/np.pi
50	npasind = lambda x: 180.*np.arcsin(x)/np.pi
51	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
52
53	class G2PlotMpl(wx.Panel):
54	def __init__(self,parent,id=-1,dpi=None,**kwargs):
55	wx.Panel.__init__(self,parent,id=id,**kwargs)
56	mpl.rcParams['legend.fontsize'] = 8
57	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,7))
58	self.canvas = Canvas(self,-1,self.figure)
59	self.toolbar = Toolbar(self.canvas)
60
61	self.toolbar.Realize()
62
63	sizer=wx.BoxSizer(wx.VERTICAL)
64	sizer.Add(self.canvas,1,wx.EXPAND)
65	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
66	self.SetSizer(sizer)
67
68	class G2PlotOgl(wx.Panel):
69	def __init__(self,parent,id=-1,dpi=None,**kwargs):
70	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
71	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
72	self.camera = {}
73	sizer=wx.BoxSizer(wx.VERTICAL)
74	sizer.Add(self.canvas,1,wx.EXPAND)
75	self.SetSizer(sizer)
76
77	class G2Plot3D(wx.Panel):
78	def __init__(self,parent,id=-1,dpi=None,**kwargs):
79	wx.Panel.__init__(self,parent,id=id,**kwargs)
80	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
81	self.canvas = Canvas(self,-1,self.figure)
82	self.toolbar = Toolbar(self.canvas)
83
84	self.toolbar.Realize()
85
86	sizer=wx.BoxSizer(wx.VERTICAL)
87	sizer.Add(self.canvas,1,wx.EXPAND)
88	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
89	self.SetSizer(sizer)
90
91	class G2PlotNoteBook(wx.Panel):
92	def __init__(self,parent,id=-1):
93	wx.Panel.__init__(self,parent,id=id)
94	#so one can't delete a plot page!!
95	self.nb = wx.aui.AuiNotebook(self, \
96	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
97	sizer = wx.BoxSizer()
98	sizer.Add(self.nb,1,wx.EXPAND)
99	self.SetSizer(sizer)
100	self.status = parent.CreateStatusBar()
101	self.status.SetFieldsCount(2)
102	self.status.SetStatusWidths([150,-1])
103	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
104
105	self.plotList = []
106
107	def addMpl(self,name=""):
108	page = G2PlotMpl(self.nb)
109	self.nb.AddPage(page,name)
110
111	self.plotList.append(name)
112
113	return page.figure
114
115	def add3D(self,name=""):
116	page = G2Plot3D(self.nb)
117	self.nb.AddPage(page,name)
118
119	self.plotList.append(name)
120
121	return page.figure
122
123	def addOgl(self,name=""):
124	page = G2PlotOgl(self.nb)
125	self.nb.AddPage(page,name)
126
127	self.plotList.append(name)
128
129	return page.figure
130
131	def Delete(self,name):
132	try:
133	item = self.plotList.index(name)
134	del self.plotList[item]
135	self.nb.DeletePage(item)
136	except ValueError: #no plot of this name - do nothing
137	return
138
139	def clear(self):
140	while self.nb.GetPageCount():
141	self.nb.DeletePage(0)
142	self.plotList = []
143	self.status.DestroyChildren()
144
145	def Rename(self,oldName,newName):
146	try:
147	item = self.plotList.index(oldName)
148	self.plotList[item] = newName
149	self.nb.SetPageText(item,newName)
150	except ValueError: #no plot of this name - do nothing
151	return
152
153	def OnPageChanged(self,event):
154	if self.plotList:
155	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
156	self.status.DestroyChildren() #get rid of special stuff on status bar
157
158	def PlotSngl(self,newPlot=False):
159	'''Single crystal structure factor plotting package - displays zone of reflections as rings proportional
160	to F, F**2, etc. as requested
161	'''
162	from matplotlib.patches import Circle
163	global HKL,HKLF
164
165	def OnSCMotion(event):
166	xpos = event.xdata
167	if xpos:
168	xpos = round(xpos) #avoid out of frame mouse position
169	ypos = round(event.ydata)
170	zpos = Data['Layer']
171	if '100' in Data['Zone']:
172	HKLtxt = '(%3d,%3d,%3d)'%(zpos,xpos,ypos)
173	elif '010' in Data['Zone']:
174	HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos)
175	elif '001' in Data['Zone']:
176	HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos)
177	Page.canvas.SetToolTipString(HKLtxt)
178	self.G2plotNB.status.SetFields(['HKL = '+HKLtxt,''])
179
180	def OnSCPick(event):
181	zpos = Data['Layer']
182	pos = event.artist.center
183	if '100' in Data['Zone']:
184	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1]))
185	hkl = np.array([zpos,pos[0],pos[1]])
186	elif '010' in Data['Zone']:
187	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1]))
188	hkl = np.array([pos[0],zpos,pos[1]])
189	elif '001' in Data['Zone']:
190	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos))
191	hkl = np.array([pos[0],pos[1],zpos])
192	h,k,l = hkl
193	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
194	if len(hklf):
195	Fosq,sig,Fcsq = hklf[0]
196	HKLtxt = '(%3d,%3d,%3d %.2f %.3f %.2f %.2f)'%(h,k,l,Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
197	self.G2plotNB.status.SetFields(['','HKL, Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt])
198
199	def OnSCKeyPress(event):
200	print event.key
201
202	try:
203	plotNum = self.G2plotNB.plotList.index('Structure Factors')
204	Page = self.G2plotNB.nb.GetPage(plotNum)
205	if not newPlot:
206	Plot = Page.figure.gca() #get previous powder plot & get limits
207	xylim = Plot.get_xlim(),Plot.get_ylim()
208	Page.figure.clf()
209	Plot = Page.figure.gca() #get a fresh plot after clf()
210	except ValueError:
211	Plot = self.G2plotNB.addMpl('Structure Factors').gca()
212	plotNum = self.G2plotNB.plotList.index('Structure Factors')
213	Page = self.G2plotNB.nb.GetPage(plotNum)
214	# Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
215	Page.canvas.mpl_connect('pick_event', OnSCPick)
216	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
217	Page.SetFocus()
218
219	Plot.set_aspect(aspect='equal')
220	HKLref = self.PatternTree.GetItemPyData(self.Sngl)
221	Data = self.PatternTree.GetItemPyData( \
222	G2gd.GetPatternTreeItemId(self,self.Sngl, 'HKL Plot Controls'))
223	Type = Data['Type']
224	scale = Data['Scale']
225	HKLmax = Data['HKLmax']
226	HKLmin = Data['HKLmin']
227	FosqMax = Data['FoMax']
228	FoMax = math.sqrt(FosqMax)
229	ifFc = Data['ifFc']
230	xlabel = ['k, h=','h, k=','h, l=']
231	ylabel = ['l','l','k']
232	zones = ['100','010','001']
233	pzone = [[1,2],[0,2],[0,1]]
234	izone = zones.index(Data['Zone'])
235	Plot.set_title(self.PatternTree.GetItemText(self.Sngl)[5:])
236	HKL = []
237	HKLF = []
238	for H,Fosq,sig,Fcsq,x,x,x in HKLref:
239	HKL.append(H)
240	HKLF.append([Fosq,sig,Fcsq])
241	if H[izone] == Data['Layer']:
242	B = 0
243	if Type == 'Fosq':
244	A = scale*Fosq/FosqMax
245	B = scale*Fcsq/FosqMax
246	C = abs(A-B)
247	elif Type == 'Fo':
248	A = scale*math.sqrt(max(0,Fosq))/FoMax
249	B = scale*math.sqrt(max(0,Fcsq))/FoMax
250	C = abs(A-B)
251	elif Type == '\|DFsq\|/sig':
252	A = abs(Fosq-Fcsq)/(scale*sig)
253	elif Type == '\|DFsq\|>sig':
254	A = abs(Fosq-Fcsq)/(scale*sig)
255	if A < 1.0: A = 0
256	elif Type == '\|DFsq\|>3sig':
257	A = abs(Fosq-Fcsq)/(scale*sig)
258	if A < 3.0: A = 0
259	xy = (H[pzone[izone][0]],H[pzone[izone][1]])
260	if A > 0.0:
261	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3))
262	if B:
263	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
264	radius = C
265	if radius > 0:
266	if A > B:
267	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
268	else:
269	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
270	HKL = np.array(HKL,dtype=np.int)
271	HKLF = np.array(HKLF)
272	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
273	Plot.set_ylabel(ylabel[izone],fontsize=12)
274	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
275	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
276	if not newPlot:
277	Page.toolbar.push_current()
278	Plot.set_xlim(xylim[0])
279	Plot.set_ylim(xylim[1])
280	xylim = []
281	Page.toolbar.push_current()
282	Page.toolbar.draw()
283	else:
284	Page.canvas.draw()
285
286	def PlotPatterns(self,newPlot=False):
287	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
288	2-theta or q (future TOF). Can display multiple patterns as "waterfall plots" or contour plots. Log I
289	plotting available.
290	'''
291	global HKL
292
293	def OnPick(event):
294	if self.itemPicked is not None: return
295	PatternId = self.PatternId
296	try:
297	Values,Names = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.PatternId, 'Instrument Parameters'))[1::2]
298	except TypeError:
299	return
300	Parms = dict(zip(Names,Values))
301	try:
302	wave = Parms['Lam']
303	except KeyError:
304	wave = Parms['Lam1']
305	PickId = self.PickId
306	pick = event.artist
307	mouse = event.mouseevent
308	xpos = pick.get_xdata()
309	ypos = pick.get_ydata()
310	ind = event.ind
311	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
312	if self.PatternTree.GetItemText(PickId) == 'Peak List':
313	if ind.all() != [0]: #picked a data point
314	if 'C' in Parms['Type']: #CW data - TOF later in an elif
315	ins = [Parms[x] for x in ['U','V','W','X','Y']]
316	if self.qPlot: #qplot - convert back to 2-theta
317	xy[0] = 2.0asind(xy[0]wave/(4*math.pi))
318	sig = ins[0]tand(xy[0]/2.0)2+ins[1]tand(xy[0]/2.0)+ins[2]
319	gam = ins[3]/cosd(xy[0]/2.0)+ins[4]*tand(xy[0]/2.0)
320	data = self.PatternTree.GetItemPyData(self.PickId)
321	XY = [xy[0],0, xy[1],1, sig,0, gam,0] #default refine intensity 1st
322	data.append(XY)
323	G2pdG.UpdatePeakGrid(self,data)
324	PlotPatterns(self)
325	else: #picked a peak list line
326	self.itemPicked = pick
327	elif self.PatternTree.GetItemText(PickId) == 'Limits':
328	if ind.all() != [0]: #picked a data point
329	LimitId = G2gd.GetPatternTreeItemId(self,PatternId, 'Limits')
330	data = self.PatternTree.GetItemPyData(LimitId)
331	if 'C' in Parms['Type']: #CW data - TOF later in an elif
332	if self.qPlot: #qplot - convert back to 2-theta
333	xy[0] = 2.0asind(xy[0]wave/(4*math.pi))
334	if mouse.button==1:
335	data[1][0] = min(xy[0],data[1][1])
336	if mouse.button==3:
337	data[1][1] = max(xy[0],data[1][0])
338	self.PatternTree.SetItemPyData(LimitId,data)
339	G2pdG.UpdateLimitsGrid(self,data)
340	PlotPatterns(self)
341	else: #picked a limit line
342	self.itemPicked = pick
343
344	def OnPlotKeyPress(event):
345	newPlot = False
346	if event.key == 'w':
347	if self.Weight:
348	self.Weight = False
349	else:
350	self.Weight = True
351	print 'plot weighting:',self.Weight
352	elif event.key == 'n':
353	if self.Contour:
354	pass
355	else:
356	if self.logPlot:
357	self.logPlot = False
358	else:
359	self.Offset[0] = 0
360	self.logPlot = True
361	elif event.key == 'u':
362	if self.Contour:
363	self.Cmax = min(1.0,self.Cmax*1.2)
364	elif self.logPlot:
365	pass
366	elif self.Offset[0] < 100.:
367	self.Offset[0] += 1.
368	elif event.key == 'd':
369	if self.Contour:
370	self.Cmax = max(0.0,self.Cmax*0.8)
371	elif self.logPlot:
372	pass
373	elif self.Offset[0] > 0.:
374	self.Offset[0] -= 1.
375	elif event.key == 'l':
376	self.Offset[1] -= 1.
377	elif event.key == 'r':
378	self.Offset[1] += 1.
379	elif event.key == 'o':
380	self.Offset = [0,0]
381	elif event.key == 'c':
382	newPlot = True
383	if self.Contour:
384	self.Contour = False
385	else:
386	self.Contour = True
387	self.SinglePlot = False
388	self.Offset = [0.,0.]
389	elif event.key == 'q':
390	newPlot = True
391	if self.qPlot:
392	self.qPlot = False
393	else:
394	self.qPlot = True
395	elif event.key == 's':
396	if self.Contour:
397	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
398	choice.sort()
399	dlg = wx.SingleChoiceDialog(self,'Select','Color scheme',choice)
400	if dlg.ShowModal() == wx.ID_OK:
401	sel = dlg.GetSelection()
402	self.ContourColor = choice[sel]
403	else:
404	self.ContourColor = 'Paired'
405	dlg.Destroy()
406	else:
407	if self.SinglePlot:
408	self.SinglePlot = False
409	else:
410	self.SinglePlot = True
411	elif event.key == '+':
412	if self.PickId:
413	self.PickId = False
414	elif event.key == 'i': #for smoothing contour plot
415	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
416	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
417	'mitchell','sinc','lanczos']
418	dlg = wx.SingleChoiceDialog(self,'Select','Interpolation',choice)
419	if dlg.ShowModal() == wx.ID_OK:
420	sel = dlg.GetSelection()
421	self.Interpolate = choice[sel]
422	else:
423	self.Interpolate = 'nearest'
424	dlg.Destroy()
425
426	PlotPatterns(self,newPlot=newPlot)
427
428	def OnKeyBox(event):
429	if self.G2plotNB.nb.GetSelection() == self.G2plotNB.plotList.index('Powder Patterns'):
430	event.key = cb.GetValue()[0]
431	cb.SetValue(' key press')
432	OnPlotKeyPress(event)
433
434	def OnMotion(event):
435	xpos = event.xdata
436	if xpos: #avoid out of frame mouse position
437	ypos = event.ydata
438	Page.canvas.SetCursor(wx.CROSS_CURSOR)
439	try:
440	Values,Names = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.PatternId, 'Instrument Parameters'))[1::2]
441	Parms = dict(zip(Names,Values))
442	try:
443	wave = Parms['Lam']
444	except KeyError:
445	wave = Parms['Lam1']
446	if self.qPlot:
447	xpos = 2.0asind(xposwave/(4*math.pi))
448	dsp = 0.0
449	if abs(xpos) > 0.: #avoid possible singularity at beam center
450	dsp = wave/(2.*sind(abs(xpos)/2.0))
451	if self.Contour:
452	self.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f pattern ID =%5d'%(xpos,dsp,int(ypos)),1)
453	else:
454	self.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f Intensity =%9.1f'%(xpos,dsp,ypos),1)
455	if self.itemPicked:
456	Page.canvas.SetToolTipString('%9.3f'%(xpos))
457	if self.PickId and self.PatternTree.GetItemText(self.PickId) in ['Index Peak List','Unit Cells List']:
458	found = []
459	if len(HKL):
460	view = Page.toolbar._views.forward()[0][:2]
461	wid = view[1]-view[0]
462	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
463	if len(found):
464	h,k,l = found[0][:3]
465	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
466	else:
467	Page.canvas.SetToolTipString('')
468
469	except TypeError:
470	self.G2plotNB.status.SetStatusText('Select PWDR powder pattern first',1)
471
472	def OnRelease(event):
473	if self.itemPicked is None: return
474	Values,Names = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.PatternId, 'Instrument Parameters'))[1::2]
475	Parms = dict(zip(Names,Values))
476	try:
477	wave = Parms['Lam']
478	except KeyError:
479	wave = Parms['Lam1']
480	xpos = event.xdata
481	if xpos: #avoid out of frame mouse position
482	lines = []
483	for line in self.Lines: lines.append(line.get_xdata()[0])
484	lineNo = lines.index(self.itemPicked.get_xdata()[0])
485	if lineNo in [0,1]:
486	LimitId = G2gd.GetPatternTreeItemId(self,self.PatternId, 'Limits')
487	data = self.PatternTree.GetItemPyData(LimitId)
488	# print 'limits',xpos
489	if self.qPlot:
490	data[1][lineNo] = 2.0asind(wavexpos/(4*math.pi))
491	else:
492	data[1][lineNo] = xpos
493	self.PatternTree.SetItemPyData(LimitId,data)
494	if self.PatternTree.GetItemText(self.PickId) == 'Limits':
495	G2pdG.UpdateLimitsGrid(self,data)
496	else:
497	PeakId = G2gd.GetPatternTreeItemId(self,self.PatternId, 'Peak List')
498	data = self.PatternTree.GetItemPyData(PeakId)
499	# print 'peaks',xpos
500	if event.button == 3:
501	del data[lineNo-2]
502	else:
503	if self.qPlot:
504	data[lineNo-2][0] = 2.0asind(wavexpos/(4*math.pi))
505	else:
506	data[lineNo-2][0] = xpos
507	self.PatternTree.SetItemPyData(PeakId,data)
508	G2pdG.UpdatePeakGrid(self,data)
509	PlotPatterns(self)
510	self.itemPicked = None
511
512	xylim = []
513	try:
514	plotNum = self.G2plotNB.plotList.index('Powder Patterns')
515	Page = self.G2plotNB.nb.GetPage(plotNum)
516	if not newPlot:
517	Plot = Page.figure.gca() #get previous powder plot & get limits
518	xylim = Plot.get_xlim(),Plot.get_ylim()
519	Page.figure.clf()
520	Plot = Page.figure.gca() #get a fresh plot after clf()
521	except ValueError:
522	newPlot = True
523	self.Cmax = 1.0
524	Plot = self.G2plotNB.addMpl('Powder Patterns').gca()
525	plotNum = self.G2plotNB.plotList.index('Powder Patterns')
526	Page = self.G2plotNB.nb.GetPage(plotNum)
527	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
528	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
529	Page.canvas.mpl_connect('pick_event', OnPick)
530	Page.canvas.mpl_connect('button_release_event', OnRelease)
531	Page.SetFocus()
532	self.G2plotNB.status.DestroyChildren()
533	if self.Contour:
534	Choice = (' key press','d: lower contour max','u: raise contour max',
535	'i: interpolation method','s: color scheme','c: contour off')
536	else:
537	if self.logPlot:
538	Choice = (' key press','n: log(I) off','l: offset left','r: offset right',
539	'c: contour on','q: toggle q plot','s: toggle single plot','+: no selection')
540	else:
541	Choice = (' key press','l: offset left','r: offset right','d: offset down',
542	'u: offset up','o: reset offset','n: log(I) on','c: contour on',
543	'q: toggle q plot','s: toggle single plot','+: no selection')
544	cb = wx.ComboBox(self.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,
545	choices=Choice)
546	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
547	cb.SetValue(' key press')
548
549	PickId = self.PickId
550	PatternId = self.PatternId
551	colors=['b','g','r','c','m','k']
552	Lines = []
553	if self.SinglePlot:
554	Pattern = self.PatternTree.GetItemPyData(PatternId)
555	Pattern.append(self.PatternTree.GetItemText(PatternId))
556	PlotList = [Pattern,]
557	ParmList = [self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,
558	self.PatternId, 'Instrument Parameters'))[1],]
559	else:
560	PlotList = []
561	ParmList = []
562	item, cookie = self.PatternTree.GetFirstChild(self.root)
563	while item:
564	if 'PWDR' in self.PatternTree.GetItemText(item):
565	Pattern = self.PatternTree.GetItemPyData(item)
566	if len(Pattern) < 3: # put name on end if needed
567	Pattern.append(self.PatternTree.GetItemText(item))
568	PlotList.append(Pattern)
569	ParmList.append(self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,
570	item,'Instrument Parameters'))[1])
571	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
572	Ymax = 1.0
573	lenX = 0
574	HKL = np.array(self.HKL)
575	for Pattern in PlotList:
576	xye = Pattern[1]
577	Ymax = max(Ymax,max(xye[1]))
578	offset = self.Offset[0]*Ymax/100.0
579	Title = 'Powder Patterns: '+os.path.split(self.GSASprojectfile)[1]
580	if self.logPlot:
581	Title = 'log('+Title+')'
582	Plot.set_title(Title)
583	if self.qPlot:
584	Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14)
585	else:
586	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
587	Plot.set_ylabel('Intensity',fontsize=12)
588	if self.Contour:
589	ContourZ = []
590	ContourY = []
591	Nseq = 0
592	for N,Pattern in enumerate(PlotList):
593	Parms = ParmList[N]
594	ifpicked = False
595	LimitId = 0
596	xye = np.array(Pattern[1])
597	if PickId:
598	ifpicked = Pattern[2] == self.PatternTree.GetItemText(PatternId)
599	LimitId = G2gd.GetPatternTreeItemId(self,PatternId, 'Limits')
600	if self.qPlot:
601	Id = G2gd.GetPatternTreeItemId(self,self.root, Pattern[2])
602	X = 4np.pinpsind(xye[0]/2.0)/Parms[1]
603	else:
604	X = xye[0]
605	if not lenX:
606	lenX = len(X)
607	Y = xye[1]+offset*N
608	if LimitId:
609	limits = np.array(self.PatternTree.GetItemPyData(LimitId))
610	if self.qPlot:
611	limits = 4np.pinpsind(limits/2.0)/Parms[1]
612	Lines.append(Plot.axvline(limits[1][0],color='g',dashes=(5,5),picker=3.))
613	Lines.append(Plot.axvline(limits[1][1],color='r',dashes=(5,5),picker=3.))
614	if self.Contour:
615
616	if lenX == len(X):
617	ContourY.append(N)
618	ContourZ.append(Y)
619	ContourX = X
620	Nseq += 1
621	Plot.set_ylabel('Data sequence',fontsize=12)
622	else:
623	X += self.Offset[1].005N
624	if ifpicked:
625	Z = xye[3]+offset*N
626	W = xye[4]+offset*N
627	D = xye[5]+offsetN-Ymax.02
628	if self.Weight:
629	W2 = np.sqrt(xye[2])
630	D = W2-Ymax.02
631	if self.logPlot:
632	Plot.semilogy(X,Y,colors[N%6]+'+',picker=3.,clip_on=False,nonposy='mask')
633	Plot.semilogy(X,Z,colors[(N+1)%6],picker=False,nonposy='mask')
634	Plot.semilogy(X,W,colors[(N+2)%6],picker=False,nonposy='mask')
635	else:
636	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
637	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
638	Plot.plot(X,W,colors[(N+2)%6],picker=False)
639	Plot.plot(X,D,colors[(N+3)%6],picker=False)
640	Plot.axhline(0.,color=wx.BLACK)
641	Page.canvas.SetToolTipString('')
642	if self.PatternTree.GetItemText(PickId) == 'Peak List':
643	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
644	Page.canvas.SetToolTipString(tip)
645	data = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'Peak List'))
646	for item in data:
647	if self.qPlot:
648	Lines.append(Plot.axvline(4math.pisind(item[0]/2.)/Parms[1],color=colors[N%6],picker=2.))
649	else:
650	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
651	if self.PatternTree.GetItemText(PickId) == 'Limits':
652	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
653	Page.canvas.SetToolTipString(tip)
654	data = self.LimitsTable.GetData()
655	else:
656	if self.logPlot:
657	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='clip')
658	else:
659	Plot.plot(X,Y,colors[N%6],picker=False)
660	if PickId and self.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
661	Values,Names = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'Instrument Parameters'))[1::2]
662	Parms = dict(zip(Names,Values))
663	try:
664	wave = Parms['Lam']
665	except KeyError:
666	wave = Parms['Lam1']
667	peaks = np.array((self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'Index Peak List'))))
668	for peak in peaks:
669	if self.qPlot:
670	Plot.axvline(4np.pisind(peak[0]/2.0)/wave,color='b')
671	else:
672	Plot.axvline(peak[0],color='b')
673	for hkl in self.HKL:
674	if self.qPlot:
675	Plot.axvline(4np.pisind(hkl[5]/2.0)/wave,color='r',dashes=(5,5))
676	else:
677	Plot.axvline(hkl[5],color='r',dashes=(5,5))
678	if self.Contour:
679	acolor = mpl.cm.get_cmap(self.ContourColor)
680	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*self.Cmax,interpolation=self.Interpolate,
681	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
682	Page.figure.colorbar(Img)
683	else:
684	self.Lines = Lines
685	if not newPlot:
686	Page.toolbar.push_current()
687	Plot.set_xlim(xylim[0])
688	Plot.set_ylim(xylim[1])
689	xylim = []
690	Page.toolbar.push_current()
691	Page.toolbar.draw()
692	else:
693	Page.canvas.draw()
694	self.Pwdr = True
695
696	def PlotISFG(self,newPlot=False,type=''):
697	''' PLotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
698	or multiple plots with waterfall and contour plots as options
699	'''
700	if not type:
701	type = self.G2plotNB.plotList[self.G2plotNB.nb.GetSelection()]
702	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
703	return
704	superMinusOne = unichr(0xaf)+unichr(0xb9)
705
706	def OnPlotKeyPress(event):
707	newPlot = False
708	if event.key == 'u':
709	if self.Contour:
710	self.Cmax = min(1.0,self.Cmax*1.2)
711	elif self.Offset[0] < 100.:
712	self.Offset[0] += 1.
713	elif event.key == 'd':
714	if self.Contour:
715	self.Cmax = max(0.0,self.Cmax*0.8)
716	elif self.Offset[0] > 0.:
717	self.Offset[0] -= 1.
718	elif event.key == 'l':
719	self.Offset[1] -= 1.
720	elif event.key == 'r':
721	self.Offset[1] += 1.
722	elif event.key == 'o':
723	self.Offset = [0,0]
724	elif event.key == 'c':
725	newPlot = True
726	if self.Contour:
727	self.Contour = False
728	else:
729	self.Contour = True
730	self.SinglePlot = False
731	self.Offset = [0.,0.]
732	elif event.key == 's':
733	if self.Contour:
734	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
735	choice.sort()
736	dlg = wx.SingleChoiceDialog(self,'Select','Color scheme',choice)
737	if dlg.ShowModal() == wx.ID_OK:
738	sel = dlg.GetSelection()
739	self.ContourColor = choice[sel]
740	else:
741	self.ContourColor = 'Paired'
742	dlg.Destroy()
743	else:
744	if self.SinglePlot:
745	self.SinglePlot = False
746	else:
747	self.SinglePlot = True
748	elif event.key == 'i': #for smoothing contour plot
749	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
750	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
751	'mitchell','sinc','lanczos']
752	dlg = wx.SingleChoiceDialog(self,'Select','Interpolation',choice)
753	if dlg.ShowModal() == wx.ID_OK:
754	sel = dlg.GetSelection()
755	self.Interpolate = choice[sel]
756	else:
757	self.Interpolate = 'nearest'
758	dlg.Destroy()
759	elif event.key == 't' and not self.Contour:
760	if self.Legend:
761	self.Legend = False
762	else:
763	self.Legend = True
764
765
766	PlotISFG(self,newPlot=newPlot,type=type)
767
768	def OnKeyBox(event):
769	if self.G2plotNB.nb.GetSelection() == self.G2plotNB.plotList.index(type):
770	event.key = cb.GetValue()[0]
771	cb.SetValue(' key press')
772	OnPlotKeyPress(event)
773
774	def OnMotion(event):
775	xpos = event.xdata
776	if xpos: #avoid out of frame mouse position
777	ypos = event.ydata
778	Page.canvas.SetCursor(wx.CROSS_CURSOR)
779	try:
780	if self.Contour:
781	self.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
782	else:
783	self.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
784	except TypeError:
785	self.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
786
787	xylim = []
788	try:
789	plotNum = self.G2plotNB.plotList.index(type)
790	Page = self.G2plotNB.nb.GetPage(plotNum)
791	if not newPlot:
792	Plot = Page.figure.gca() #get previous plot & get limits
793	xylim = Plot.get_xlim(),Plot.get_ylim()
794	Page.figure.clf()
795	Plot = Page.figure.gca()
796	except ValueError:
797	newPlot = True
798	self.Cmax = 1.0
799	Plot = self.G2plotNB.addMpl(type).gca()
800	plotNum = self.G2plotNB.plotList.index(type)
801	Page = self.G2plotNB.nb.GetPage(plotNum)
802	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
803	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
804
805	Page.SetFocus()
806	self.G2plotNB.status.DestroyChildren()
807	if self.Contour:
808	Choice = (' key press','d: lower contour max','u: raise contour max',
809	'i: interpolation method','s: color scheme','c: contour off')
810	else:
811	Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
812	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
813	cb = wx.ComboBox(self.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,
814	choices=Choice)
815	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
816	cb.SetValue(' key press')
817	PatternId = self.PatternId
818	PickId = self.PickId
819	Plot.set_title(type)
820	if type == 'G(R)':
821	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
822	else:
823	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
824	Plot.set_ylabel(r''+type,fontsize=14)
825	colors=['b','g','r','c','m','k']
826	name = self.PatternTree.GetItemText(PatternId)[4:]
827	Pattern = []
828	if self.SinglePlot:
829	name = self.PatternTree.GetItemText(PatternId)
830	name = type+name[4:]
831	Id = G2gd.GetPatternTreeItemId(self,PatternId,name)
832	Pattern = self.PatternTree.GetItemPyData(Id)
833	if Pattern:
834	Pattern.append(name)
835	PlotList = [Pattern,]
836	else:
837	PlotList = []
838	item, cookie = self.PatternTree.GetFirstChild(self.root)
839	while item:
840	if 'PDF' in self.PatternTree.GetItemText(item):
841	name = type+self.PatternTree.GetItemText(item)[4:]
842	Id = G2gd.GetPatternTreeItemId(self,item,name)
843	Pattern = self.PatternTree.GetItemPyData(Id)
844	if Pattern:
845	Pattern.append(name)
846	PlotList.append(Pattern)
847	item, cookie = self.PatternTree.GetNextChild(self.root, cookie)
848	PDFdata = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'PDF Controls'))
849	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
850	Xb = [0.,10.]
851	Yb = [0.,-40.np.pinumbDen]
852	Ymax = 1.0
853	lenX = 0
854	for Pattern in PlotList:
855	xye = Pattern[1]
856	Ymax = max(Ymax,max(xye[1]))
857	offset = self.Offset[0]*Ymax/100.0
858	if self.Contour:
859	ContourZ = []
860	ContourY = []
861	Nseq = 0
862	for N,Pattern in enumerate(PlotList):
863	xye = Pattern[1]
864	if PickId:
865	ifpicked = Pattern[2] == self.PatternTree.GetItemText(PatternId)
866	X = xye[0]
867	if not lenX:
868	lenX = len(X)
869	Y = xye[1]+offset*N
870	if self.Contour:
871	if lenX == len(X):
872	ContourY.append(N)
873	ContourZ.append(Y)
874	ContourX = X
875	Nseq += 1
876	Plot.set_ylabel('Data sequence',fontsize=12)
877	else:
878	X = xye[0]+self.Offset[1].005N
879	if ifpicked:
880	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
881	Page.canvas.SetToolTipString('')
882	else:
883	if self.Legend:
884	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
885	else:
886	Plot.plot(X,Y,colors[N%6],picker=False)
887	if type == 'G(R)':
888	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
889	elif type == 'F(Q)':
890	Plot.axhline(0.,color=wx.BLACK)
891	elif type == 'S(Q)':
892	Plot.axhline(1.,color=wx.BLACK)
893	if self.Contour:
894	acolor = mpl.cm.get_cmap(self.ContourColor)
895	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*self.Cmax,interpolation=self.Interpolate,
896	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
897	Page.figure.colorbar(Img)
898	elif self.Legend:
899	Plot.legend(loc='best')
900	if not newPlot:
901	Page.toolbar.push_current()
902	Plot.set_xlim(xylim[0])
903	Plot.set_ylim(xylim[1])
904	xylim = []
905	Page.toolbar.push_current()
906	Page.toolbar.draw()
907	else:
908	Page.canvas.draw()
909
910	def PlotXY(self,XY,newPlot=False,type=''):
911	'''simple plot of xy data, used for diagnostic purposes
912	'''
913	def OnMotion(event):
914	xpos = event.xdata
915	if xpos: #avoid out of frame mouse position
916	ypos = event.ydata
917	Page.canvas.SetCursor(wx.CROSS_CURSOR)
918	try:
919	self.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,type,ypos),1)
920	except TypeError:
921	self.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
922
923	try:
924	plotNum = self.G2plotNB.plotList.index(type)
925	Page = self.G2plotNB.nb.GetPage(plotNum)
926	if not newPlot:
927	Plot = Page.figure.gca()
928	xylim = Plot.get_xlim(),Plot.get_ylim()
929	Page.figure.clf()
930	Plot = Page.figure.gca()
931	except ValueError:
932	newPlot = True
933	Plot = self.G2plotNB.addMpl(type).gca()
934	plotNum = self.G2plotNB.plotList.index(type)
935	Page = self.G2plotNB.nb.GetPage(plotNum)
936	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
937
938	Page.SetFocus()
939	self.G2plotNB.status.DestroyChildren()
940	Plot.set_title(type)
941	Plot.set_xlabel(r'X',fontsize=14)
942	Plot.set_ylabel(r''+type,fontsize=14)
943	colors=['b','g','r','c','m','k']
944	Ymax = 1.0
945	lenX = 0
946	X,Y = XY[:2]
947	Ymax = max(Ymax,max(Y))
948	Plot.plot(X,Y,'k',picker=False)
949	if not newPlot:
950	Page.toolbar.push_current()
951	Plot.set_xlim(xylim[0])
952	Plot.set_ylim(xylim[1])
953	xylim = []
954	Page.toolbar.push_current()
955	Page.toolbar.draw()
956	else:
957	Page.canvas.draw()
958
959	def PlotPowderLines(self):
960	''' plotting of powder lines (i.e. no powder pattern) as sticks
961	'''
962	global HKL
963
964	def OnMotion(event):
965	xpos = event.xdata
966	if xpos: #avoid out of frame mouse position
967	Page.canvas.SetCursor(wx.CROSS_CURSOR)
968	self.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
969	if self.PickId and self.PatternTree.GetItemText(self.PickId) in ['Index Peak List','Unit Cells List']:
970	found = []
971	if len(HKL):
972	view = Page.toolbar._views.forward()[0][:2]
973	wid = view[1]-view[0]
974	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
975	if len(found):
976	h,k,l = found[0][:3]
977	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
978	else:
979	Page.canvas.SetToolTipString('')
980
981	try:
982	plotNum = self.G2plotNB.plotList.index('Powder Lines')
983	Page = self.G2plotNB.nb.GetPage(plotNum)
984	Page.figure.clf()
985	Plot = Page.figure.gca()
986	except ValueError:
987	Plot = self.G2plotNB.addMpl('Powder Lines').gca()
988	plotNum = self.G2plotNB.plotList.index('Powder Lines')
989	Page = self.G2plotNB.nb.GetPage(plotNum)
990	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
991
992	Page.SetFocus()
993	Plot.set_title('Powder Pattern Lines')
994	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
995	PickId = self.PickId
996	PatternId = self.PatternId
997	peaks = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId, 'Index Peak List'))
998	for peak in peaks:
999	Plot.axvline(peak[0],color='b')
1000	HKL = np.array(self.HKL)
1001	for hkl in self.HKL:
1002	Plot.axvline(hkl[5],color='r',dashes=(5,5))
1003	xmin = peaks[0][0]
1004	xmax = peaks[-1][0]
1005	delt = xmax-xmin
1006	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
1007	Plot.set_xlim(xlim)
1008	Page.canvas.draw()
1009	Page.toolbar.push_current()
1010
1011	def PlotPeakWidths(self):
1012	''' Plotting of instrument broadening terms as function of 2-theta (future TOF)
1013	Seen when "Instrument Parameters" chosen from powder pattern data tree
1014	'''
1015	PatternId = self.PatternId
1016	limitID = G2gd.GetPatternTreeItemId(self,PatternId, 'Limits')
1017	if limitID:
1018	limits = self.PatternTree.GetItemPyData(limitID)
1019	else:
1020	return
1021	instParms = self.PatternTree.GetItemPyData( \
1022	G2gd.GetPatternTreeItemId(self,PatternId, 'Instrument Parameters'))
1023	if instParms[0][0] == 'PXC':
1024	lam = instParms[1][1]
1025	if len(instParms[1]) == 13:
1026	GU,GV,GW,LX,LY = instParms[0][6:11]
1027	else:
1028	GU,GV,GW,LX,LY = instParms[0][4:9]
1029	peakID = G2gd.GetPatternTreeItemId(self,PatternId, 'Peak List')
1030	if peakID:
1031	peaks = self.PatternTree.GetItemPyData(peakID)
1032	else:
1033	peaks = []
1034
1035	try:
1036	plotNum = self.G2plotNB.plotList.index('Peak Widths')
1037	Page = self.G2plotNB.nb.GetPage(plotNum)
1038	Page.figure.clf()
1039	Plot = Page.figure.gca()
1040	except ValueError:
1041	Plot = self.G2plotNB.addMpl('Peak Widths').gca()
1042	plotNum = self.G2plotNB.plotList.index('Peak Widths')
1043	Page = self.G2plotNB.nb.GetPage(plotNum)
1044	Page.SetFocus()
1045
1046	Page.canvas.SetToolTipString('')
1047	colors=['b','g','r','c','m','k']
1048	Xmin,Xmax = limits[1]
1049	Xmin = min(0.5,max(Xmin,1))
1050	Xmin /= 2
1051	Xmax /= 2
1052	nPts = 100
1053	delt = (Xmax-Xmin)/nPts
1054	thetas = []
1055	for i in range(nPts):
1056	thetas.append(Xmin+i*delt)
1057	X = []
1058	Y = []
1059	Z = []
1060	W = []
1061	V = []
1062	sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
1063	gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
1064	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.)
1065	gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
1066	for theta in thetas:
1067	X.append(4.0math.pisind(theta)/lam) #q
1068	s = sig(theta,GU,GV,GW)
1069	g = gam(theta,LX,LY)
1070	G = gamFW(g,s)
1071	H = gamFW2(g,s)
1072	Y.append(s/tand(theta))
1073	Z.append(g/tand(theta))
1074	W.append(G/tand(theta))
1075	V.append(H/tand(theta))
1076	Plot.set_title('Instrument and sample peak widths')
1077	Plot.set_ylabel(r'$\Delta q/q, \Delta d/d$',fontsize=14)
1078	Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14)
1079	Plot.plot(X,Y,color='r',label='Gaussian')
1080	Plot.plot(X,Z,color='g',label='Lorentzian')
1081	Plot.plot(X,W,color='b',label='G+L')
1082	Plot.plot(X,V,color='k',label='G+L2')
1083	X = []
1084	Y = []
1085	Z = []
1086	W = []
1087	V = []
1088	for peak in peaks:
1089	X.append(4.0math.pisind(peak[0]/2.0)/lam)
1090	s = 1.17741math.sqrt(peak[4])math.pi/18000.
1091	g = peak[6]*math.pi/18000.
1092	G = gamFW(g,s)
1093	H = gamFW2(g,s)
1094	Y.append(s/tand(peak[0]/2.))
1095	Z.append(g/tand(peak[0]/2.))
1096	W.append(G/tand(peak[0]/2.))
1097	V.append(H/tand(peak[0]/2.))
1098	Plot.plot(X,Y,'+',color='r',label='G peak')
1099	Plot.plot(X,Z,'+',color='g',label='L peak')
1100	Plot.plot(X,W,'+',color='b',label='G+L peak')
1101	Plot.plot(X,V,'+',color='k',label='G+L2 peak')
1102	Plot.legend(loc='best')
1103	Page.canvas.draw()
1104
1105	def PlotStrain(self,data):
1106	'''Plot 3D microstrain figure. In this instance data is for a phase
1107	'''
1108	PatternId = self.PatternId
1109	generalData = data['General']
1110	SGData = generalData['SGData']
1111	MuStrKeys = G2spc.MustrainNames(SGData)
1112	cell = generalData['Cell'][1:]
1113	A,B = G2lat.cell2AB(cell[:6])
1114	Vol = cell[6]
1115	useList = data['Histograms']
1116	for item in useList:
1117	if useList[item]['Show']:
1118	break
1119	else:
1120	self.G2plotNB.Delete('Microstrain')
1121	return #nothing to show!!
1122
1123	numPlots = len(useList)
1124
1125	try:
1126	plotNum = self.G2plotNB.plotList.index('Microstrain')
1127	Page = self.G2plotNB.nb.GetPage(plotNum)
1128	Page.figure.clf()
1129	Plot = mp3d.Axes3D(Page.figure)
1130	if not Page.IsShown():
1131	Page.Show()
1132	except ValueError:
1133	Plot = mp3d.Axes3D(self.G2plotNB.add3D('Microstrain'))
1134	plotNum = self.G2plotNB.plotList.index('Microstrain')
1135	Page = self.G2plotNB.nb.GetPage(plotNum)
1136	Page.SetFocus()
1137	self.G2plotNB.status.SetStatusText('Adjust frame size to get desired aspect ratio',1)
1138
1139	for item in useList:
1140	if useList[item]['Show']:
1141	muStrain = useList[item]['Mustrain']
1142	PHI = np.linspace(0.,360.,30,True)
1143	PSI = np.linspace(0.,180.,30,True)
1144	X = np.outer(npsind(PHI),npsind(PSI))
1145	Y = np.outer(npcosd(PHI),npsind(PSI))
1146	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
1147	if muStrain[0] == 'isotropic':
1148	muiso = muStrain[1][0]*math.pi/0.018 #centidegrees to radians!
1149	X *= muiso
1150	Y *= muiso
1151	Z *= muiso
1152
1153	elif muStrain[0] == 'uniaxial':
1154	def uniaxMustrain(xyz,muiso,muaniso,axes):
1155	cp = abs(np.dot(xyz,axes))
1156	S = muiso+muaniso*cp
1157	return Sxyzmath.pi/0.018 #centidegrees to radians!
1158	muiso,muaniso = muStrain[1][:2]
1159	axes = np.inner(A,np.array(muStrain[3]))
1160	axes /= nl.norm(axes)
1161	Shkl = np.array(muStrain[1])
1162	Shape = X.shape[0]
1163	XYZ = np.dstack((X,Y,Z))
1164	XYZ = np.nan_to_num(np.apply_along_axis(uniaxMustrain,2,XYZ,muiso,muaniso,axes))
1165	X,Y,Z = np.dsplit(XYZ,3)
1166	X = X[:,:,0]
1167	Y = Y[:,:,0]
1168	Z = Z[:,:,0]
1169
1170	elif muStrain[0] == 'generalized':
1171	def genMustrain(xyz,SGData,A,Shkl):
1172	uvw = np.inner(A.T,xyz)
1173	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
1174	sum = np.sqrt(np.sum(np.multiply(Shkl,Strm)))*math.pi/0.018 #centidegrees to radians!
1175	return sum*xyz
1176	Shkl = np.array(muStrain[4])
1177	if np.any(Shkl):
1178	Shape = X.shape[0]
1179	XYZ = np.dstack((X,Y,Z))
1180	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
1181	X,Y,Z = np.dsplit(XYZ,3)
1182	X = X[:,:,0]
1183	Y = Y[:,:,0]
1184	Z = Z[:,:,0]
1185
1186	if np.any(X) and np.any(Y) and np.any(Z):
1187	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g')
1188
1189	Plot.set_xlabel('X')
1190	Plot.set_ylabel('Y')
1191	Plot.set_zlabel('Z')
1192	Page.canvas.draw()
1193
1194	def PlotTexture(self,data,newPlot=False):
1195	'''Pole figure, inverse pole figure(?), 3D pole distribution and 3D inverse pole distribution(?)
1196	plotting; Need way to select
1197	pole figure or pole distribution to be displayed - do in key enter menu
1198	dict generalData contains all phase info needed which is in data
1199	'''
1200
1201	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
1202	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
1203	PatternId = self.PatternId
1204	generalData = data['General']
1205	SGData = generalData['SGData']
1206	textureData = generalData['SH Texture']
1207	if not textureData['Order']:
1208	self.G2plotNB.Delete('Texture')
1209	return #no plot!!
1210	SHData = generalData['SH Texture']
1211	SHCoef = SHData['SH Coeff'][1]
1212	cell = generalData['Cell'][1:7]
1213	Start = True
1214
1215	def OnMotion(event):
1216	Page.canvas.SetToolTipString('')
1217	if event.xdata and event.ydata: #avoid out of frame errors
1218	if 'Pole figure' in SHData['PlotType']:
1219	xpos = event.xdata
1220	ypos = event.ydata
1221	Int = 0
1222	if xpos2+ypos2 < 1.0:
1223	r,p = 2.npasind(np.sqrt(xpos2+ypos2)0.707106782),npatan2d(ypos,xpos)
1224	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
1225	self.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
1226
1227	try:
1228	plotNum = self.G2plotNB.plotList.index('Texture')
1229	Page = self.G2plotNB.nb.GetPage(plotNum)
1230	Page.figure.clf()
1231	Plot = Page.figure.gca()
1232	if not Page.IsShown():
1233	Page.Show()
1234	except ValueError:
1235	Plot = self.G2plotNB.addMpl('Texture').gca()
1236	plotNum = self.G2plotNB.plotList.index('Texture')
1237	Page = self.G2plotNB.nb.GetPage(plotNum)
1238	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1239	Page.SetFocus()
1240
1241	if 'Axial' in SHData['PlotType']:
1242	PH = np.array(SHData['PFhkl'])
1243	phi,beta = G2lat.CrsAng(PH,cell,SGData)
1244	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
1245	X = np.linspace(0,90.0,26)
1246	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
1247	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
1248	Plot.legend(loc='best')
1249	Plot.set_title('Axial distribution for HKL='+str(SHData['PFhkl']))
1250	Plot.set_xlabel(r'$\psi$',fontsize=16)
1251	Plot.set_ylabel('MRD',fontsize=14)
1252
1253	else:
1254	if 'Inverse' in SHData['PlotType']:
1255	PX = np.array(SHData['PFxyz'])
1256	gam = atan2d(PX[0],PX[1])
1257	xy = math.sqrt(PX[0]2+PX[1]2)
1258	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
1259	psi = asind(xy/xyz)
1260	npts = 201
1261	ODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
1262	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
1263	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
1264	R = np.where(R <= 1.,2.npasind(R0.70710678),0.0)
1265	Z = np.zeros_like(R)
1266	time0 = time.time()
1267	Z = G2lat.invpolfcal(ODFln,SGData,R,P)
1268	print 'inverse time:',time.time()-time0
1269	Z = np.reshape(Z,(npts,npts))
1270	CS = Plot.contour(Y,X,Z,aspect='equal')
1271	Plot.clabel(CS,fontsize=9,inline=1)
1272	Img = Plot.imshow(Z.T,aspect='equal',cmap='binary',extent=[-1,1,-1,1])
1273	if newPlot:
1274	Page.figure.colorbar(Img)
1275	newPlot = False
1276	Plot.set_title('Inverse pole figure for XYZ='+str(SHData['PFxyz']))
1277	print 'inverse pole figure',Img
1278
1279	else:
1280	PH = np.array(SHData['PFhkl'])
1281	phi,beta = G2lat.CrsAng(PH,cell,SGData)
1282	npts = 201
1283	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
1284	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
1285	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
1286	R = np.where(R <= 1.,2.npasind(R0.70710678),0.0)
1287	Z = np.zeros_like(R)
1288	time0 = time.time()
1289	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
1290	print 'polfig time:',time.time()-time0
1291	Z = np.reshape(Z,(npts,npts))
1292	CS = Plot.contour(Y,X,Z,aspect='equal')
1293	Plot.clabel(CS,fontsize=9,inline=1)
1294	Img = Plot.imshow(Z.T,aspect='equal',cmap='binary',extent=[-1,1,-1,1])
1295	if newPlot:
1296	Page.figure.colorbar(Img)
1297	newPlot = False
1298	Plot.set_title('Pole figure for HKL='+str(SHData['PFhkl']))
1299	print 'pole figure',Img
1300	Page.canvas.draw()
1301
1302	def PlotExposedImage(self,newPlot=False,event=None):
1303	'''General access module for 2D image plotting
1304	'''
1305	plotNo = self.G2plotNB.nb.GetSelection()
1306	if self.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
1307	PlotImage(self,newPlot,event,newImage=True)
1308	elif self.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
1309	PlotIntegration(self,newPlot,event)
1310
1311	def PlotImage(self,newPlot=False,event=None,newImage=True):
1312	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
1313	masks, etc.
1314	'''
1315	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
1316	import numpy.ma as ma
1317	Dsp = lambda tth,wave: wave/(2.*sind(tth/2.))
1318	global Data,Masks
1319	colors=['b','g','r','c','m','k']
1320	Data = self.PatternTree.GetItemPyData(
1321	G2gd.GetPatternTreeItemId(self,self.Image, 'Image Controls'))
1322	Masks = self.PatternTree.GetItemPyData(
1323	G2gd.GetPatternTreeItemId(self,self.Image, 'Masks'))
1324
1325	def OnImMotion(event):
1326	Page.canvas.SetToolTipString('')
1327	sizexy = Data['size']
1328	if event.xdata and event.ydata: #avoid out of frame errors
1329	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1330	item = self.itemPicked
1331	pixelSize = Data['pixelSize']
1332	scalex = 1000./pixelSize[0]
1333	scaley = 1000./pixelSize[1]
1334	if item and self.PatternTree.GetItemText(self.PickId) == 'Image Controls':
1335	if 'Text' in str(item):
1336	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
1337	else:
1338	xcent,ycent = Data['center']
1339	xpos = event.xdata-xcent
1340	ypos = event.ydata-ycent
1341	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
1342	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
1343	Page.canvas.SetToolTipString('%6d deg'%(azm))
1344	elif 'line1' in str(item) or 'line2' in str(item):
1345	Page.canvas.SetToolTipString('%8.3fdeg'%(tth))
1346	else:
1347	xpos = event.xdata
1348	ypos = event.ydata
1349	xpix = xpos*scalex
1350	ypix = ypos*scaley
1351	Int = 0
1352	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
1353	Int = self.ImageZ[ypix][xpix]
1354	tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
1355	Q = 2.*math.pi/dsp
1356	if self.setPoly:
1357	self.G2plotNB.status.SetFields(['','Polygon mask pick - LB next point, RB close polygon'])
1358	else:
1359	self.G2plotNB.status.SetFields(\
1360	['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)])
1361
1362	def OnImPlotKeyPress(event):
1363	try:
1364	PickName = self.PatternTree.GetItemText(self.PickId)
1365	except TypeError:
1366	return
1367	if PickName == 'Masks':
1368	Xpos = event.xdata
1369	if not Xpos: #got point out of frame
1370	return
1371	Ypos = event.ydata
1372	if event.key == 's':
1373	Masks['Points'].append([Xpos,Ypos,1.])
1374	elif event.key == 'r':
1375	tth = G2img.GetTth(Xpos,Ypos,Data)
1376	Masks['Rings'].append([tth,0.1])
1377	elif event.key == 'a':
1378	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
1379	azm = int(azm)
1380	Masks['Arcs'].append([tth,[azm-5,azm+5],0.1])
1381	elif event.key == 'p':
1382	self.setPoly = True
1383	Masks['Polygons'].append([])
1384	self.G2plotNB.status.SetFields(['','Polygon mask active - LB pick next point, RB close polygon'])
1385	G2imG.UpdateMasks(self,Masks)
1386	elif PickName == 'Image Controls':
1387	if event.key == 'c':
1388	Xpos = event.xdata
1389	if not Xpos: #got point out of frame
1390	return
1391	Ypos = event.ydata
1392	dlg = wx.MessageDialog(self,'Are you sure you want to change the center?',
1393	'Center change',style=wx.OK\|wx.CANCEL)
1394	try:
1395	if dlg.ShowModal() == wx.ID_OK:
1396	print 'move center to: ',Xpos,Ypos
1397	Data['center'] = [Xpos,Ypos]
1398	G2imG.UpdateImageControls(self,Data,Masks)
1399	finally:
1400	dlg.Destroy()
1401	elif event.key == 'l':
1402	if self.logPlot:
1403	self.logPlot = False
1404	else:
1405	self.logPlot = True
1406	PlotImage(self,newImage=True)
1407
1408	def OnKeyBox(event):
1409	if self.G2plotNB.nb.GetSelection() == self.G2plotNB.plotList.index('2D Powder Image'):
1410	event.key = cb.GetValue()[0]
1411	cb.SetValue(' key press')
1412	if event.key in 'l':
1413	OnImPlotKeyPress(event)
1414
1415	def OnImPick(event):
1416	if self.PatternTree.GetItemText(self.PickId) not in ['Image Controls','Masks']:
1417	return
1418	if self.setPoly:
1419	polygon = Masks['Polygons'][-1]
1420	xpos,ypos = event.mouseevent.xdata,event.mouseevent.ydata
1421	if xpos and ypos: #point inside image
1422	if len(polygon) > 2 and event.mouseevent.button == 3:
1423	x0,y0 = polygon[0]
1424	polygon.append([x0,y0])
1425	self.setPoly = False
1426	self.G2plotNB.status.SetFields(['','Polygon closed - RB drag a vertex to change shape'])
1427	else:
1428	self.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(xpos,ypos)])
1429	polygon.append([xpos,ypos])
1430	G2imG.UpdateMasks(self,Masks)
1431	else:
1432	if self.itemPicked is not None: return
1433	self.itemPicked = event.artist
1434	self.mousePicked = event.mouseevent
1435
1436	def OnImRelease(event):
1437	try:
1438	PickName = self.PatternTree.GetItemText(self.PickId)
1439	except TypeError:
1440	return
1441	if PickName not in ['Image Controls','Masks']:
1442	return
1443	pixelSize = Data['pixelSize']
1444	scalex = 1000./pixelSize[0]
1445	scaley = 1000./pixelSize[1]
1446	pixLimit = Data['pixLimit']
1447	if self.itemPicked is None and PickName == 'Image Controls':
1448	# sizexy = Data['size']
1449	Xpos = event.xdata
1450	if not (Xpos and self.ifGetRing): #got point out of frame
1451	return
1452	Ypos = event.ydata
1453	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
1454	if event.button == 1:
1455	Xpix = Xpos*scalex
1456	Ypix = Ypos*scaley
1457	xpos,ypos,I,J = G2img.ImageLocalMax(self.ImageZ,pixLimit,Xpix,Ypix)
1458	if I and J:
1459	xpos += .5 #shift to pixel center
1460	ypos += .5
1461	xpos /= scalex #convert to mm
1462	ypos /= scaley
1463	Data['ring'].append([xpos,ypos])
1464	elif event.button == 3:
1465	self.dataFrame.GetStatusBar().SetStatusText('Calibrating...')
1466	if G2img.ImageCalibrate(self,Data):
1467	self.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check')
1468	print 'Calibration successful'
1469	else:
1470	self.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose')
1471	print 'Calibration failed'
1472	self.ifGetRing = False
1473	G2imG.UpdateImageControls(self,Data,Masks)
1474	return
1475	PlotImage(self,newImage=False)
1476	return
1477	else:
1478	xpos = event.xdata
1479	if xpos: #avoid out of frame mouse position
1480	ypos = event.ydata
1481	if self.ifGetRing: #delete a calibration ring pick
1482	xypos = [xpos,ypos]
1483	rings = Data['ring']
1484	for ring in rings:
1485	if np.allclose(ring,xypos,.01,0):
1486	rings.remove(ring)
1487	else:
1488	tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
1489	itemPicked = str(self.itemPicked)
1490	if 'Line2D' in itemPicked and PickName == 'Image Controls':
1491	if 'line1' in itemPicked:
1492	Data['IOtth'][0] = max(tth,0.001)
1493	elif 'line2' in itemPicked:
1494	Data['IOtth'][1] = tth
1495	elif 'line3' in itemPicked:
1496	Data['LRazimuth'][0] = int(azm)
1497	if Data['fullIntegrate']:
1498	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
1499	elif 'line4' in itemPicked and not Data['fullIntegrate']:
1500	Data['LRazimuth'][1] = int(azm)
1501
1502	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
1503	Data['LRazimuth'][0] -= 360
1504
1505	azLim = np.array(Data['LRazimuth'])
1506	if np.any(azLim>360):
1507	azLim -= 360
1508	Data['LRazimuth'] = list(azLim)
1509
1510	if Data['IOtth'][0] > Data['IOtth'][1]:
1511	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
1512
1513	self.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
1514	self.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
1515	self.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
1516	self.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
1517	elif 'Circle' in itemPicked and PickName == 'Masks':
1518	spots = Masks['Points']
1519	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
1520	newPos = np.array([float(newPos[0]),float(newPos[1])])
1521	for spot in spots:
1522	if np.allclose(np.array([spot[:2]]),newPos):
1523	spot[:2] = xpos,ypos
1524	G2imG.UpdateMasks(self,Masks)
1525	elif 'Line2D' in itemPicked and PickName == 'Masks':
1526	Obj = self.itemPicked.findobj()
1527	rings = Masks['Rings']
1528	arcs = Masks['Arcs']
1529	polygons = Masks['Polygons']
1530	for ring in self.ringList:
1531	if Obj == ring[0]:
1532	rN = ring[1]
1533	if ring[2] == 'o':
1534	rings[rN][0] = G2img.GetTth(xpos,ypos,Data)-rings[rN][1]/2.
1535	else:
1536	rings[rN][0] = G2img.GetTth(xpos,ypos,Data)+rings[rN][1]/2.
1537	for arc in self.arcList:
1538	if Obj == arc[0]:
1539	aN = arc[1]
1540	if arc[2] == 'o':
1541	arcs[aN][0] = G2img.GetTth(xpos,ypos,Data)-arcs[aN][2]/2
1542	elif arc[2] == 'i':
1543	arcs[aN][0] = G2img.GetTth(xpos,ypos,Data)+arcs[aN][2]/2
1544	elif arc[2] == 'l':
1545	arcs[aN][1][0] = int(G2img.GetAzm(xpos,ypos,Data))
1546	else:
1547	arcs[aN][1][1] = int(G2img.GetAzm(xpos,ypos,Data))
1548	for poly in self.polyList:
1549	if Obj == poly[0]:
1550	ind = self.itemPicked.contains(self.mousePicked)[1]['ind'][0]
1551	oldPos = np.array([self.mousePicked.xdata,self.mousePicked.ydata])
1552	pN = poly[1]
1553	for i,xy in enumerate(polygons[pN]):
1554	if np.allclose(np.array([xy]),oldPos,atol=1.0):
1555	polygons[pN][i] = xpos,ypos
1556	G2imG.UpdateMasks(self,Masks)
1557	# else: #keep for future debugging
1558	# print str(self.itemPicked),event.xdata,event.ydata,event.button
1559	PlotImage(self,newImage=True)
1560	self.itemPicked = None
1561
1562	try:
1563	plotNum = self.G2plotNB.plotList.index('2D Powder Image')
1564	Page = self.G2plotNB.nb.GetPage(plotNum)
1565	if not newPlot:
1566	Plot = Page.figure.gca() #get previous powder plot & get limits
1567	xylim = Plot.get_xlim(),Plot.get_ylim()
1568	if newImage:
1569	Page.figure.clf()
1570	Plot = Page.figure.gca() #get a fresh plot after clf()
1571
1572	except ValueError:
1573	Plot = self.G2plotNB.addMpl('2D Powder Image').gca()
1574	plotNum = self.G2plotNB.plotList.index('2D Powder Image')
1575	Page = self.G2plotNB.nb.GetPage(plotNum)
1576	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
1577	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
1578	Page.canvas.mpl_connect('pick_event', OnImPick)
1579	Page.canvas.mpl_connect('button_release_event', OnImRelease)
1580	xylim = []
1581	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
1582	Page.SetFocus()
1583	Title = self.PatternTree.GetItemText(self.Image)[4:]
1584	self.G2plotNB.status.DestroyChildren()
1585	if self.logPlot:
1586	Title = 'log('+Title+')'
1587	Plot.set_title(Title)
1588	try:
1589	if self.PatternTree.GetItemText(self.PickId) in ['Image Controls',]:
1590	if self.logPlot:
1591	Choice = (' key press','l: log(I) off')
1592	else:
1593	Choice = (' key press','l: log(I) on')
1594	cb = wx.ComboBox(self.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,
1595	choices=Choice)
1596	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
1597	cb.SetValue(' key press')
1598	except TypeError:
1599	pass
1600	size,imagefile = self.PatternTree.GetItemPyData(self.Image)
1601	if imagefile != self.oldImagefile:
1602	imagefile = G2IO.CheckImageFile(self,imagefile)
1603	if not imagefile:
1604	self.G2plotNB.Delete('2D Powder Image')
1605	return
1606	self.PatternTree.SetItemPyData(self.Image,[size,imagefile])
1607	self.ImageZ = G2IO.GetImageData(self,imagefile,imageOnly=True)
1608	# print self.ImageZ.shape,self.ImageZ.size,Data['size'] #might be useful debugging line
1609	self.oldImagefile = imagefile
1610
1611	imScale = 1
1612	if len(self.ImageZ) > 1024:
1613	imScale = len(self.ImageZ)/1024
1614	sizexy = Data['size']
1615	pixelSize = Data['pixelSize']
1616	scalex = 1000./pixelSize[0]
1617	scaley = 1000./pixelSize[1]
1618	Xmax = sizexy[0]*pixelSize[0]/1000.
1619	Ymax = sizexy[1]*pixelSize[1]/1000.
1620	xlim = (0,Xmax)
1621	ylim = (Ymax,0)
1622	Imin,Imax = Data['range'][1]
1623	acolor = mpl.cm.get_cmap(Data['color'])
1624	xcent,ycent = Data['center']
1625	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
1626	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
1627	#do threshold mask - "real" mask - others are just bondaries
1628	Zlim = Masks['Thresholds'][1]
1629	wx.BeginBusyCursor()
1630	try:
1631
1632	if newImage:
1633	MA = ma.masked_greater(ma.masked_less(self.ImageZ,Zlim[0]),Zlim[1])
1634	MaskA = ma.getmaskarray(MA)
1635	A = G2img.ImageCompress(MA,imScale)
1636	AM = G2img.ImageCompress(MaskA,imScale)
1637	if self.logPlot:
1638	A = np.log(A)
1639	AM = np.log(AM)
1640	Imin,Imax = [np.amin(A),np.amax(A)]
1641	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
1642	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Xmax,0])
1643	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
1644	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
1645	if self.setPoly:
1646	Img.set_picker(True)
1647
1648	Plot.plot(xcent,ycent,'x')
1649	if Data['showLines']:
1650	LRAzim = Data['LRazimuth'] #NB: integers
1651	Nazm = Data['outAzimuths']
1652	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
1653	AzmthOff = Data['azmthOff']
1654	IOtth = Data['IOtth']
1655	wave = Data['wavelength']
1656	dspI = wave/(2.0*sind(IOtth[0]/2.0))
1657	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
1658	dspO = wave/(2.0*sind(IOtth[1]/2.0))
1659	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
1660	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
1661	if ellI:
1662	xyI = []
1663	for azm in Azm:
1664	xyI.append(G2img.GetDetectorXY(dspI,azm-90.,Data))
1665	xyI = np.array(xyI)
1666	arcxI,arcyI = xyI.T
1667	Plot.plot(arcxI,arcyI,picker=3)
1668	if ellO:
1669	xyO = []
1670	for azm in Azm:
1671	xyO.append(G2img.GetDetectorXY(dspO,azm-90.,Data))
1672	xyO = np.array(xyO)
1673	arcxO,arcyO = xyO.T
1674	Plot.plot(arcxO,arcyO,picker=3)
1675	if ellO and ellI:
1676	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
1677	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
1678	for i in range(Nazm):
1679	cake = LRAzim[0]+i*delAzm
1680	ind = np.searchsorted(Azm,cake)
1681	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
1682
1683	for xring,yring in Data['ring']:
1684	Plot.plot(xring,yring,'r+',picker=3)
1685	if Data['setRings']:
1686	# rings = np.concatenate((Data['rings']),axis=0)
1687	N = 0
1688	for ring in Data['rings']:
1689	xring,yring = np.array(ring).T[:2]
1690	Plot.plot(xring,yring,'+',color=colors[N%6])
1691	N += 1
1692	for ellipse in Data['ellipses']:
1693	cent,phi,[width,height],col = ellipse
1694	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
1695	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
1696	#masks - mask lines numbered after integration limit lines
1697	spots = Masks['Points']
1698	rings = Masks['Rings']
1699	arcs = Masks['Arcs']
1700	polygons = Masks['Polygons']
1701	for x,y,d in spots:
1702	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
1703	self.ringList = []
1704	for iring,(tth,thick) in enumerate(rings):
1705	wave = Data['wavelength']
1706	x1,y1 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth+thick/2.,wave),Data))),2)
1707	x2,y2 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth-thick/2.,wave),Data))),2)
1708	self.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
1709	self.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
1710	self.arcList = []
1711	for iarc,(tth,azm,thick) in enumerate(arcs):
1712	wave = Data['wavelength']
1713	x1,y1 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth+thick/2.,wave),Data),azm)),2)
1714	x2,y2 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(max(0.01,tth-thick/2.),wave),Data),azm)),2)
1715	self.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
1716	self.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
1717	self.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
1718	self.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
1719	self.polyList = []
1720	for ipoly,polygon in enumerate(polygons):
1721	x,y = np.hsplit(np.array(polygon),2)
1722	self.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
1723	Plot.plot(x,y,'r')
1724	if newImage:
1725	colorBar = Page.figure.colorbar(Img)
1726	Plot.set_xlim(xlim)
1727	Plot.set_ylim(ylim)
1728	if not newPlot and xylim:
1729	Page.toolbar.push_current()
1730	Plot.set_xlim(xylim[0])
1731	Plot.set_ylim(xylim[1])
1732	xylim = []
1733	Page.toolbar.push_current()
1734	Page.toolbar.draw()
1735	else:
1736	Page.canvas.draw()
1737	finally:
1738	wx.EndBusyCursor()
1739
1740	def PlotIntegration(self,newPlot=False,event=None):
1741	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
1742	'''
1743
1744	def OnMotion(event):
1745	Page.canvas.SetToolTipString('')
1746	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1747	azm = event.ydata
1748	tth = event.xdata
1749	if azm and tth:
1750	self.G2plotNB.status.SetFields(\
1751	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
1752
1753	try:
1754	plotNum = self.G2plotNB.plotList.index('2D Integration')
1755	Page = self.G2plotNB.nb.GetPage(plotNum)
1756	if not newPlot:
1757	Plot = Page.figure.gca() #get previous plot & get limits
1758	xylim = Plot.get_xlim(),Plot.get_ylim()
1759	Page.figure.clf()
1760	Plot = Page.figure.gca() #get a fresh plot after clf()
1761
1762	except ValueError:
1763	Plot = self.G2plotNB.addMpl('2D Integration').gca()
1764	plotNum = self.G2plotNB.plotList.index('2D Integration')
1765	Page = self.G2plotNB.nb.GetPage(plotNum)
1766	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1767	Page.views = False
1768	view = False
1769	if not event:
1770	Page.SetFocus()
1771
1772	Data = self.PatternTree.GetItemPyData(
1773	G2gd.GetPatternTreeItemId(self,self.Image, 'Image Controls'))
1774	image = self.Integrate[0]
1775	xsc = self.Integrate[1]
1776	ysc = self.Integrate[2]
1777	Imin,Imax = Data['range'][1]
1778	acolor = mpl.cm.get_cmap(Data['color'])
1779	Plot.set_title(self.PatternTree.GetItemText(self.Image)[4:])
1780	Plot.set_ylabel('azimuth',fontsize=12)
1781	Plot.set_xlabel('2-theta',fontsize=12)
1782	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
1783	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
1784	colorBar = Page.figure.colorbar(Img)
1785	if Data['setRings'] and Data['rings']:
1786	rings = np.concatenate((Data['rings']),axis=0)
1787	for xring,yring,dsp in rings:
1788	x,y = G2img.GetTthAzm(xring,yring,Data)
1789	Plot.plot(x,y,'r+')
1790	if Data['ellipses']:
1791	for ellipse in Data['ellipses']:
1792	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
1793	x,y = np.hsplit(ring,2)
1794	tth,azm = G2img.GetTthAzm(x,y,Data)
1795	azm = np.where(azm < 0.,azm+360,azm)
1796	Plot.plot(tth,azm,'b,')
1797	if not newPlot:
1798	Page.toolbar.push_current()
1799	Plot.set_xlim(xylim[0])
1800	Plot.set_ylim(xylim[1])
1801	xylim = []
1802	Page.toolbar.push_current()
1803	Page.toolbar.draw()
1804	else:
1805	Page.canvas.draw()
1806
1807	def PlotTRImage(self,tax,tay,taz,newPlot=False):
1808	'''a test plot routine - not normally used
1809	'''
1810
1811	def OnMotion(event):
1812	Page.canvas.SetToolTipString('')
1813	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1814	azm = event.xdata
1815	tth = event.ydata
1816	if azm and tth:
1817	self.G2plotNB.status.SetFields(\
1818	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
1819
1820	try:
1821	plotNum = self.G2plotNB.plotList.index('2D Transformed Powder Image')
1822	Page = self.G2plotNB.nb.GetPage(plotNum)
1823	if not newPlot:
1824	Plot = Page.figure.gca() #get previous plot & get limits
1825	xylim = Plot.get_xlim(),Plot.get_ylim()
1826	Page.figure.clf()
1827	Plot = Page.figure.gca() #get a fresh plot after clf()
1828
1829	except ValueError:
1830	Plot = self.G2plotNB.addMpl('2D Transformed Powder Image').gca()
1831	plotNum = self.G2plotNB.plotList.index('2D Transformed Powder Image')
1832	Page = self.G2plotNB.nb.GetPage(plotNum)
1833	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1834	Page.views = False
1835	view = False
1836	Page.SetFocus()
1837
1838	Data = self.PatternTree.GetItemPyData(
1839	G2gd.GetPatternTreeItemId(self,self.Image, 'Image Controls'))
1840	Imin,Imax = Data['range'][1]
1841	step = (Imax-Imin)/5.
1842	V = np.arange(Imin,Imax,step)
1843	acolor = mpl.cm.get_cmap(Data['color'])
1844	Plot.set_title(self.PatternTree.GetItemText(self.Image)[4:])
1845	Plot.set_xlabel('azimuth',fontsize=12)
1846	Plot.set_ylabel('2-theta',fontsize=12)
1847	Plot.contour(tax,tay,taz,V,cmap=acolor)
1848	if Data['showLines']:
1849	IOtth = Data['IOtth']
1850	if Data['fullIntegrate']:
1851	LRAzim = [-180,180]
1852	else:
1853	LRAzim = Data['LRazimuth'] #NB: integers
1854	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
1855	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
1856	if not Data['fullIntegrate']:
1857	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
1858	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
1859	if Data['setRings']:
1860	rings = np.concatenate((Data['rings']),axis=0)
1861	for xring,yring,dsp in rings:
1862	x,y = G2img.GetTthAzm(xring,yring,Data)
1863	Plot.plot(y,x,'r+')
1864	if Data['ellipses']:
1865	for ellipse in Data['ellipses']:
1866	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
1867	x,y = np.hsplit(ring,2)
1868	tth,azm = G2img.GetTthAzm(x,y,Data)
1869	Plot.plot(azm,tth,'b,')
1870	if not newPlot:
1871	Page.toolbar.push_current()
1872	Plot.set_xlim(xylim[0])
1873	Plot.set_ylim(xylim[1])
1874	xylim = []
1875	Page.toolbar.push_current()
1876	Page.toolbar.draw()
1877	else:
1878	Page.canvas.draw()
1879
1880	def PlotStructure(self,data):
1881	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
1882	thermal motion ellipsoids and polyhedra
1883	'''
1884	generalData = data['General']
1885	cell = generalData['Cell'][1:7]
1886	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
1887	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
1888	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
1889	Mydir = generalData['Mydir']
1890	atomData = data['Atoms']
1891	drawingData = data['Drawing']
1892	drawAtoms = drawingData['Atoms']
1893	cx,ct,cs = drawingData['atomPtrs']
1894	Wt = [255,255,255]
1895	Rd = [255,0,0]
1896	Gr = [0,255,0]
1897	Bl = [0,0,255]
1898	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]])
1899	uEdges = np.array([
1900	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
1901	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
1902	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
1903	uColors = [Rd,Gr,Bl,Wt, Wt,Wt,Wt,Wt, Wt,Wt,Wt,Wt]
1904	altDown = False
1905	shiftDown = False
1906	ctrlDown = False
1907
1908	def OnKeyBox(event):
1909	import Image
1910	Draw() #make sure plot is fresh!!
1911	mode = cb.GetValue()
1912	Fname = Mydir+'\\'+generalData['Name']+'.'+mode
1913	size = Page.canvas.GetSize()
1914	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
1915	if mode in ['jpeg',]:
1916	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
1917	im = Image.new("RGBA", (size[0],size[1]))
1918	else:
1919	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
1920	im = Image.new("RGB", (size[0],size[1]))
1921	im.fromstring(Pix)
1922	im.save(Fname,mode)
1923	cb.SetValue(' Save as:')
1924	self.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
1925
1926	def GetTruePosition(xy):
1927	View = glGetIntegerv(GL_VIEWPORT)
1928	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
1929	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
1930	Zmax = 1.
1931	for i,atom in enumerate(drawAtoms):
1932	x,y,z = atom[cx:cx+3]
1933	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
1934	XY = [int(X),int(View[3]-Y)]
1935	if np.allclose(xy,XY,atol=10) and Z < Zmax:
1936	Zmax = Z
1937	SetSelectedAtoms(i)
1938
1939	def OnMouseDown(event):
1940	xy = event.GetPosition()
1941	if event.ShiftDown():
1942	GetTruePosition(xy)
1943	else:
1944	drawingData['Rotation'][3] = xy
1945	Draw()
1946
1947	def OnMouseMove(event):
1948	newxy = event.GetPosition()
1949	page = getSelection()
1950	if event.ControlDown() and drawingData['showABC']:
1951	if event.LeftIsDown():
1952	SetTestRot(newxy)
1953	elif event.RightIsDown():
1954	SetTestPos(newxy)
1955	elif event.MiddleIsDown():
1956	SetTestRotZ(newxy)
1957	x,y,z = drawingData['testPos'][0]
1958	self.G2plotNB.status.SetStatusText('moving test point %.4f,%.4f,%.4f'%(x,y,z),1)
1959
1960
1961	if event.Dragging() and not event.ControlDown():
1962	if event.LeftIsDown():
1963	SetRotation(newxy)
1964	angX,angY,angZ = drawingData['Rotation'][:3]
1965	self.G2plotNB.status.SetStatusText('New rotation: %.2f, %.2f ,%.2f'%(angX,angY,angZ),1)
1966	elif event.RightIsDown():
1967	SetTranslation(newxy)
1968	Tx,Ty,Tz = drawingData['viewPoint'][0]
1969	self.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
1970	elif event.MiddleIsDown():
1971	SetRotationZ(newxy)
1972	angX,angY,angZ = drawingData['Rotation'][:3]
1973	self.G2plotNB.status.SetStatusText('New rotation: %.2f, %.2f, %.2f'%(angX,angY,angZ),1)
1974	Draw()
1975
1976	def OnMouseWheel(event):
1977	drawingData['cameraPos'] += event.GetWheelRotation()/24
1978	drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos']))
1979	self.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(drawingData['cameraPos']),1)
1980	page = getSelection()
1981	if page:
1982	if self.dataDisplay.GetPageText(page) == 'Draw Options':
1983	panel = self.dataDisplay.GetPage(page).GetChildren()[0].GetChildren()
1984	names = [child.GetName() for child in panel]
1985	panel[names.index('cameraPos')].SetLabel('Camera Position: '+'%.2f'%(drawingData['cameraPos']))
1986	panel[names.index('cameraSlider')].SetValue(drawingData['cameraPos'])
1987	Draw()
1988
1989	def getSelection():
1990	try:
1991	return self.dataDisplay.GetSelection()
1992	except AttributeError:
1993	print self.dataDisplay.GetLabel()
1994	self.G2plotNB.status.SetStatusText('Select this from Phase data window!')
1995	return 0
1996
1997	def SetViewPointText(VP):
1998	page = getSelection()
1999	if page:
2000	if self.dataDisplay.GetPageText(page) == 'Draw Options':
2001	panel = self.dataDisplay.GetPage(page).GetChildren()[0].GetChildren()
2002	names = [child.GetName() for child in panel]
2003	panel[names.index('viewPoint')].SetValue('%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]))
2004
2005	def ClearSelectedAtoms():
2006	page = getSelection()
2007	if page:
2008	if self.dataDisplay.GetPageText(page) == 'Draw Atoms':
2009	self.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Draw Atoms
2010	elif self.dataDisplay.GetPageText(page) == 'Atoms':
2011	self.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
2012
2013	def SetSelectedAtoms(ind):
2014	page = getSelection()
2015	if page:
2016	if self.dataDisplay.GetPageText(page) == 'Draw Atoms':
2017	self.dataDisplay.GetPage(page).SelectRow(ind) #this is the Atoms grid in Draw Atoms
2018	elif self.dataDisplay.GetPageText(page) == 'Atoms':
2019	Id = drawAtoms[ind][-2]
2020	for i,atom in enumerate(atomData):
2021	if atom[-1] == Id:
2022	self.dataDisplay.GetPage(page).SelectRow(i) #this is the Atoms grid in Atoms
2023
2024	def GetSelectedAtoms():
2025	page = getSelection()
2026	Ind = []
2027	if page:
2028	if self.dataDisplay.GetPageText(page) == 'Draw Atoms':
2029	Ind = self.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Draw Atoms
2030	elif self.dataDisplay.GetPageText(page) == 'Atoms':
2031	Ind = self.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Atoms
2032	return Ind
2033
2034	def OnKey(event): #on key UP!!
2035	keyCode = event.GetKeyCode()
2036	if keyCode > 255:
2037	keyCode = 0
2038	key,xyz = chr(keyCode),event.GetPosition()
2039	indx = drawingData['selectedAtoms']
2040	if key in ['c','C']:
2041	drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
2042	drawingData['testPos'] = [[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]
2043	drawingData['Rotation'] = [0.0,0.0,0.0,[]]
2044	SetViewPointText(drawingData['viewPoint'][0])
2045	elif key in ['n','N']:
2046	drawAtoms = drawingData['Atoms']
2047	pI = drawingData['viewPoint'][1]
2048	if indx:
2049	pI[0] = indx[pI[1]]
2050	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2051	pI[1] += 1
2052	if pI[1] >= len(indx):
2053	pI[1] = 0
2054	else:
2055	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2056	pI[0] += 1
2057	if pI[0] >= len(drawAtoms):
2058	pI[0] = 0
2059	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
2060	SetViewPointText(drawingData['viewPoint'][0])
2061
2062	elif key in ['p','P']:
2063	drawAtoms = drawingData['Atoms']
2064	pI = drawingData['viewPoint'][1]
2065	if indx:
2066	pI[0] = indx[pI[1]]
2067	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2068	pI[1] -= 1
2069	if pI[1] < 0:
2070	pI[1] = len(indx)-1
2071	else:
2072	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2073	pI[0] -= 1
2074	if pI[0] < 0:
2075	pI[0] = len(drawAtoms)-1
2076	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
2077	SetViewPointText(drawingData['viewPoint'][0])
2078	Draw()
2079
2080	def SetBackground():
2081	R,G,B,A = Page.camera['backColor']
2082	glClearColor(R,G,B,A)
2083	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
2084
2085	def SetLights():
2086	glEnable(GL_DEPTH_TEST)
2087	glShadeModel(GL_SMOOTH)
2088	glEnable(GL_LIGHTING)
2089	glEnable(GL_LIGHT0)
2090	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
2091	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
2092	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
2093
2094	def SetTranslation(newxy):
2095	Tx,Ty,Tz = drawingData['viewPoint'][0]
2096	anglex,angley,anglez,oldxy = drawingData['Rotation']
2097	Rx = G2lat.rotdMat(anglex,0)
2098	Ry = G2lat.rotdMat(angley,1)
2099	Rz = G2lat.rotdMat(anglez,2)
2100	dxy = list(newxy-oldxy)+[0,]
2101	dxy = np.inner(Bmat,np.inner(Rz,np.inner(Ry,np.inner(Rx,dxy))))
2102	Tx -= dxy[0]*0.01
2103	Ty += dxy[1]*0.01
2104	Tz -= dxy[2]*0.01
2105	drawingData['Rotation'][3] = newxy
2106	drawingData['viewPoint'][0] = Tx,Ty,Tz
2107	SetViewPointText([Tx,Ty,Tz])
2108
2109	def SetTestPos(newxy):
2110	Tx,Ty,Tz = drawingData['testPos'][0]
2111	anglex,angley,anglez,oldxy = drawingData['Rotation']
2112	Rx = G2lat.rotdMat(anglex,0)
2113	Ry = G2lat.rotdMat(angley,1)
2114	Rz = G2lat.rotdMat(anglez,2)
2115	dxy = list(newxy-oldxy)+[0,]
2116	dxy = np.inner(Rz,np.inner(Ry,np.inner(Rx,dxy)))
2117	Tx += dxy[0]*0.001
2118	Ty -= dxy[1]*0.001
2119	Tz += dxy[2]*0.001
2120	drawingData['Rotation'][3] = newxy
2121	drawingData['testPos'][0] = Tx,Ty,Tz
2122
2123	def SetTestRot(newxy):
2124	Txyz = np.array(drawingData['testPos'][0])
2125	oldxy = drawingData['testPos'][2]
2126	Ax,Ay,Az = drawingData['testPos'][1]
2127	Vxyz = np.array(drawingData['viewPoint'][0])
2128	Dxyz = np.inner(Amat,Txyz-Vxyz)
2129	dxy = list(newxy-oldxy)+[0,]
2130	Ax += dxy[1]*0.01
2131	Ay += dxy[0]*0.01
2132	Rx = G2lat.rotdMat(Ax,0)
2133	Ry = G2lat.rotdMat(Ay,1)
2134	Dxyz = np.inner(Ry,np.inner(Rx,Dxyz))
2135	Dxyz = np.inner(Bmat,Dxyz)+Vxyz
2136	drawingData['testPos'][1] = [Ax,Ay,Az]
2137	drawingData['testPos'][2] = newxy
2138	drawingData['testPos'][0] = Dxyz
2139
2140	def SetTestRotZ(newxy):
2141	Txyz = np.array(drawingData['testPos'][0])
2142	oldxy = drawingData['testPos'][2]
2143	Ax,Ay,Az = drawingData['testPos'][1]
2144	Vxyz = np.array(drawingData['viewPoint'][0])
2145	Dxyz = np.inner(Amat,Txyz-Vxyz)
2146	dxy = list(newxy-oldxy)+[0,]
2147	Az += (dxy[0]+dxy[1])*.01
2148	Rz = G2lat.rotdMat(Az,2)
2149	Dxyz = np.inner(Rz,Dxyz)
2150	Dxyz = np.inner(Bmat,Dxyz)+Vxyz
2151	drawingData['testPos'][1] = [Ax,Ay,Az]
2152	drawingData['testPos'][2] = newxy
2153	drawingData['testPos'][0] = Dxyz
2154
2155	def SetRotation(newxy):
2156	anglex,angley,anglez,oldxy = drawingData['Rotation']
2157	dxy = newxy-oldxy
2158	anglex += dxy[1]*.25
2159	angley += dxy[0]*.25
2160	oldxy = newxy
2161	drawingData['Rotation'] = [anglex,angley,anglez,oldxy]
2162
2163	def SetRotationZ(newxy):
2164	anglex,angley,anglez,oldxy = drawingData['Rotation']
2165	dxy = newxy-oldxy
2166	anglez += (dxy[0]+dxy[1])*.25
2167	oldxy = newxy
2168	drawingData['Rotation'] = [anglex,angley,anglez,oldxy]
2169
2170	def RenderBox():
2171	glEnable(GL_COLOR_MATERIAL)
2172	glLineWidth(2)
2173	glEnable(GL_BLEND)
2174	glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
2175	glEnable(GL_LINE_SMOOTH)
2176	glBegin(GL_LINES)
2177	for line,color in zip(uEdges,uColors):
2178	glColor3ubv(color)
2179	glVertex3fv(line[0])
2180	glVertex3fv(line[1])
2181	glEnd()
2182	glColor4ubv([0,0,0,0])
2183	glDisable(GL_LINE_SMOOTH)
2184	glDisable(GL_BLEND)
2185	glDisable(GL_COLOR_MATERIAL)
2186
2187	def RenderUnitVectors(x,y,z):
2188	xyz = np.array([x,y,z])
2189	glEnable(GL_COLOR_MATERIAL)
2190	glLineWidth(1)
2191	glPushMatrix()
2192	glTranslate(x,y,z)
2193	glScalef(1/cell[0],1/cell[1],1/cell[2])
2194	glBegin(GL_LINES)
2195	for line,color in zip(uEdges,uColors)[:3]:
2196	glColor3ubv(color)
2197	glVertex3fv(line[0])
2198	glVertex3fv(line[1])
2199	glEnd()
2200	glPopMatrix()
2201	glColor4ubv([0,0,0,0])
2202	glDisable(GL_COLOR_MATERIAL)
2203
2204	def RenderSphere(x,y,z,radius,color):
2205	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
2206	glPushMatrix()
2207	glTranslate(x,y,z)
2208	glMultMatrixf(B4mat.T)
2209	q = gluNewQuadric()
2210	gluSphere(q,radius,20,10)
2211	glPopMatrix()
2212
2213	def RenderEllipsoid(x,y,z,ellipseProb,E,R4,color):
2214	s1,s2,s3 = E
2215	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
2216	glPushMatrix()
2217	glTranslate(x,y,z)
2218	glMultMatrixf(B4mat.T)
2219	glMultMatrixf(R4.T)
2220	glEnable(GL_NORMALIZE)
2221	glScale(s1,s2,s3)
2222	q = gluNewQuadric()
2223	gluSphere(q,ellipseProb,20,10)
2224	glDisable(GL_NORMALIZE)
2225	glPopMatrix()
2226
2227	def RenderBonds(x,y,z,Bonds,radius,color,slice=20):
2228	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
2229	glPushMatrix()
2230	glTranslate(x,y,z)
2231	glMultMatrixf(B4mat.T)
2232	for bond in Bonds:
2233	glPushMatrix()
2234	Dx = np.inner(Amat,bond)
2235	Z = np.sqrt(np.sum(Dx**2))
2236	azm = atan2d(-Dx[1],-Dx[0])
2237	phi = acosd(Dx[2]/Z)
2238	glRotate(-azm,0,0,1)
2239	glRotate(phi,1,0,0)
2240	q = gluNewQuadric()
2241	gluCylinder(q,radius,radius,Z,slice,2)
2242	glPopMatrix()
2243	glPopMatrix()
2244
2245	def RenderLines(x,y,z,Bonds,color):
2246	xyz = np.array([x,y,z])
2247	glEnable(GL_COLOR_MATERIAL)
2248	glLineWidth(1)
2249	glColor3fv(color)
2250	glPushMatrix()
2251	glBegin(GL_LINES)
2252	for bond in Bonds:
2253	glVertex3fv(xyz)
2254	glVertex3fv(xyz+bond)
2255	glEnd()
2256	glColor4ubv([0,0,0,0])
2257	glPopMatrix()
2258	glDisable(GL_COLOR_MATERIAL)
2259
2260	def RenderPolyhedra(x,y,z,Faces,color):
2261	glPushMatrix()
2262	glTranslate(x,y,z)
2263	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
2264	glShadeModel(GL_SMOOTH)
2265	glMultMatrixf(B4mat.T)
2266	for face,norm in Faces:
2267	glPolygonMode(GL_FRONT_AND_BACK,GL_FILL)
2268	glFrontFace(GL_CW)
2269	glNormal3fv(norm)
2270	glBegin(GL_TRIANGLES)
2271	for vert in face:
2272	glVertex3fv(vert)
2273	glEnd()
2274	glPopMatrix()
2275
2276	def RenderBackbone(Backbone,BackboneColor,radius):
2277	glPushMatrix()
2278	glMultMatrixf(B4mat.T)
2279	glEnable(GL_COLOR_MATERIAL)
2280	glShadeModel(GL_SMOOTH)
2281	gleSetJoinStyle(TUBE_NORM_EDGE \| TUBE_JN_ANGLE \| TUBE_JN_CAP)
2282	glePolyCylinder(Backbone,BackboneColor,radius)
2283	glPopMatrix()
2284	glDisable(GL_COLOR_MATERIAL)
2285
2286	def RenderLabel(x,y,z,label,r):
2287	glPushMatrix()
2288	glTranslate(x,y,z)
2289	glMultMatrixf(B4mat.T)
2290	glDisable(GL_LIGHTING)
2291	glColor3f(0,1.,0)
2292	glRasterPos3f(r,r,r)
2293	for c in list(label):
2294	glutBitmapCharacter(GLUT_BITMAP_8_BY_13,ord(c))
2295	glEnable(GL_LIGHTING)
2296	glPopMatrix()
2297
2298	def Draw():
2299	import numpy.linalg as nl
2300	Ind = GetSelectedAtoms()
2301	VS = np.array(Page.canvas.GetSize())
2302	aspect = float(VS[0])/float(VS[1])
2303	cPos = drawingData['cameraPos']
2304	Zclip = drawingData['Zclip']*cPos/200.
2305	anglex,angley,anglez = drawingData['Rotation'][:3]
2306	Tx,Ty,Tz = drawingData['viewPoint'][0]
2307	cx,ct,cs = drawingData['atomPtrs']
2308	bondR = drawingData['bondRadius']
2309	G,g = G2lat.cell2Gmat(cell)
2310	GS = G
2311	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
2312	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
2313	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
2314	ellipseProb = G2lat.criticalEllipse(drawingData['ellipseProb']/100.)
2315
2316	SetBackground()
2317	glInitNames()
2318	glPushName(0)
2319
2320	glMatrixMode(GL_PROJECTION)
2321	glLoadIdentity()
2322	glViewport(0,0,VS[0],VS[1])
2323	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
2324	gluLookAt(0,0,cPos,0,0,0,0,1,0)
2325	SetLights()
2326
2327	glMatrixMode(GL_MODELVIEW)
2328	glLoadIdentity()
2329	glRotate(anglez,0,0,1)
2330	glRotate(anglex,cosd(anglez),-sind(anglez),0)
2331	glRotate(angley,sind(anglez),cosd(anglez),0)
2332	glMultMatrixf(A4mat.T)
2333	glTranslate(-Tx,-Ty,-Tz)
2334	if drawingData['unitCellBox']:
2335	RenderBox()
2336	if drawingData['showABC']:
2337	x,y,z = drawingData['testPos'][0]
2338	# if altDown:
2339	# self.G2plotNB.status.SetStatusText('moving test point %.4f,%.4f,%.4f'%(x,y,z),1)
2340	# else:
2341	# self.G2plotNB.status.SetStatusText('test point %.4f,%.4f,%.4f'%(x,y,z),1)
2342	RenderUnitVectors(x,y,z)
2343	Backbone = []
2344	BackboneColor = []
2345	time0 = time.time()
2346	for iat,atom in enumerate(drawingData['Atoms']):
2347	x,y,z = atom[cx:cx+3]
2348	Bonds = atom[-2]
2349	Faces = atom[-1]
2350	try:
2351	atNum = generalData['AtomTypes'].index(atom[ct])
2352	except ValueError:
2353	atNum = -1
2354	CL = atom[cs+2]
2355	color = np.array(CL)/255.
2356	if iat in Ind:
2357	color = np.array(Gr)/255.
2358	radius = 0.5
2359	if atom[cs] != '':
2360	glLoadName(atom[-3])
2361	if 'balls' in atom[cs]:
2362	vdwScale = drawingData['vdwScale']
2363	ballScale = drawingData['ballScale']
2364	if atNum < 0:
2365	radius = 0.2
2366	elif 'H' == atom[ct]:
2367	if drawingData['showHydrogen']:
2368	if 'vdW' in atom[cs] and atNum >= 0:
2369	radius = vdwScale*generalData['vdWRadii'][atNum]
2370	else:
2371	radius = ballScale*drawingData['sizeH']
2372	else:
2373	radius = 0.0
2374	else:
2375	if 'vdW' in atom[cs]:
2376	radius = vdwScale*generalData['vdWRadii'][atNum]
2377	else:
2378	radius = ballScale*generalData['BondRadii'][atNum]
2379	RenderSphere(x,y,z,radius,color)
2380	if 'sticks' in atom[cs]:
2381	RenderBonds(x,y,z,Bonds,bondR,color)
2382	elif 'ellipsoids' in atom[cs]:
2383	RenderBonds(x,y,z,Bonds,bondR,color)
2384	if atom[cs+3] == 'A':
2385	Uij = atom[cs+5:cs+11]
2386	U = np.multiply(G2spc.Uij2U(Uij),GS)
2387	U = np.inner(Amat,np.inner(U,Amat).T)
2388	E,R = nl.eigh(U)
2389	R4 = np.concatenate((np.concatenate((R,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
2390	E = np.sqrt(E)
2391	if atom[ct] == 'H' and not drawingData['showHydrogen']:
2392	pass
2393	else:
2394	RenderEllipsoid(x,y,z,ellipseProb,E,R4,color)
2395	else:
2396	if atom[ct] == 'H' and not drawingData['showHydrogen']:
2397	pass
2398	else:
2399	radius = ellipseProb*math.sqrt(abs(atom[cs+4]))
2400	RenderSphere(x,y,z,radius,color)
2401	elif 'lines' in atom[cs]:
2402	radius = 0.1
2403	RenderLines(x,y,z,Bonds,color)
2404	# RenderBonds(x,y,z,Bonds,0.05,color,6)
2405	elif atom[cs] == 'sticks':
2406	radius = 0.1
2407	RenderBonds(x,y,z,Bonds,bondR,color)
2408	elif atom[cs] == 'polyhedra':
2409	RenderPolyhedra(x,y,z,Faces,color)
2410	elif atom[cs] == 'backbone':
2411	if atom[ct-1].split()[0] in ['C','N']:
2412	Backbone.append(list(np.inner(Amat,np.array([x,y,z]))))
2413	BackboneColor.append(list(color))
2414
2415	if atom[cs+1] == 'type':
2416	RenderLabel(x,y,z,atom[ct],radius)
2417	elif atom[cs+1] == 'name':
2418	RenderLabel(x,y,z,atom[ct-1],radius)
2419	elif atom[cs+1] == 'number':
2420	RenderLabel(x,y,z,str(iat+1),radius)
2421	elif atom[cs+1] == 'residue' and atom[ct-1] == 'CA':
2422	RenderLabel(x,y,z,atom[ct-4],radius)
2423	elif atom[cs+1] == '1-letter' and atom[ct-1] == 'CA':
2424	RenderLabel(x,y,z,atom[ct-3],radius)
2425	elif atom[cs+1] == 'chain' and atom[ct-1] == 'CA':
2426	RenderLabel(x,y,z,atom[ct-2],radius)
2427	if Backbone:
2428	RenderBackbone(Backbone,BackboneColor,bondR)
2429	# print time.time()-time0
2430	Page.canvas.SwapBuffers()
2431
2432	def OnSize(event):
2433	Draw()
2434
2435	def OnFocus(event):
2436	Draw()
2437
2438	try:
2439	plotNum = self.G2plotNB.plotList.index(generalData['Name'])
2440	Page = self.G2plotNB.nb.GetPage(plotNum)
2441	except ValueError:
2442	Plot = self.G2plotNB.addOgl(generalData['Name'])
2443	plotNum = self.G2plotNB.plotList.index(generalData['Name'])
2444	Page = self.G2plotNB.nb.GetPage(plotNum)
2445	Page.views = False
2446	view = False
2447	altDown = False
2448	Page.SetFocus()
2449	cb = wx.ComboBox(self.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,
2450	choices=(' save as:','jpeg','tiff','bmp'))
2451	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
2452	cb.SetValue(' save as:')
2453	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
2454	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
2455	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
2456	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
2457	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
2458	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
2459	Page.canvas.Bind(wx.EVT_SIZE, OnSize)
2460	Page.canvas.Bind(wx.EVT_SET_FOCUS, OnFocus)
2461	Page.camera['position'] = drawingData['cameraPos']
2462	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
2463	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
2464	Page.canvas.SetCurrent()
2465	Draw()
2466

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