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source: trunk/GSASIIplot.py @ 2120

Last change on this file since 2120 was 2120, checked in by vondreele, 7 years ago
Add plotting of 2D modulation vector result (a0g) for monoclinic. Trap excessive approximations in TOF2dsp Add a general purpose contour plot restrict maxH = 1 for modulation search; higher maxH not effective
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File size: 242.6 KB

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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2016-01-11 20:12:00 +0000 (Mon, 11 Jan 2016) $
9	# $Author: vondreele $
10	# $Revision: 2120 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 2120 2016-01-11 20:12:00Z vondreele $
13	########### SVN repository information ###################
14	import math
15	import time
16	import copy
17	import sys
18	import os.path
19	import numpy as np
20	import numpy.ma as ma
21	import numpy.linalg as nl
22	import wx
23	import wx.aui
24	import wx.glcanvas
25	import matplotlib as mpl
26	import mpl_toolkits.mplot3d.axes3d as mp3d
27	import GSASIIpath
28	GSASIIpath.SetVersionNumber("$Revision: 2120 $")
29	import GSASIIgrid as G2gd
30	import GSASIIimage as G2img
31	import GSASIIpwd as G2pwd
32	import GSASIIIO as G2IO
33	import GSASIIpwdGUI as G2pdG
34	import GSASIIimgGUI as G2imG
35	import GSASIIphsGUI as G2phG
36	import GSASIIlattice as G2lat
37	import GSASIIspc as G2spc
38	import GSASIImath as G2mth
39	import GSASIIctrls as G2G
40	import pytexture as ptx
41	from OpenGL.GL import *
42	from OpenGL.GLU import *
43	import OpenGL.GLE as gle
44	#from OpenGL.GLE import *
45	import gltext
46	from matplotlib.backends.backend_wx import _load_bitmap
47	from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
48	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
49
50	# useful degree trig functions
51	sind = lambda x: math.sin(x*math.pi/180.)
52	cosd = lambda x: math.cos(x*math.pi/180.)
53	tand = lambda x: math.tan(x*math.pi/180.)
54	asind = lambda x: 180.*math.asin(x)/math.pi
55	acosd = lambda x: 180.*math.acos(x)/math.pi
56	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
57	atand = lambda x: 180.*math.atan(x)/math.pi
58	# numpy versions
59	npsind = lambda x: np.sin(x*np.pi/180.)
60	npcosd = lambda x: np.cos(x*np.pi/180.)
61	nptand = lambda x: np.tan(x*np.pi/180.)
62	npacosd = lambda x: 180.*np.arccos(x)/np.pi
63	npasind = lambda x: 180.*np.arcsin(x)/np.pi
64	npatand = lambda x: 180.*np.arctan(x)/np.pi
65	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
66	GkDelta = unichr(0x0394)
67	Gkrho = unichr(0x03C1)
68
69	class G2PlotMpl(wx.Panel):
70	'Creates a Matplotlib 2-D plot in the GSAS-II graphics window'
71	def __init__(self,parent,id=-1,dpi=None,**kwargs):
72	wx.Panel.__init__(self,parent,id=id,**kwargs)
73	mpl.rcParams['legend.fontsize'] = 10
74	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,6))
75	self.canvas = Canvas(self,-1,self.figure)
76	self.toolbar = GSASIItoolbar(self.canvas)
77
78	self.toolbar.Realize()
79
80	sizer=wx.BoxSizer(wx.VERTICAL)
81	sizer.Add(self.canvas,1,wx.EXPAND)
82	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
83	self.SetSizer(sizer)
84
85	class G2PlotOgl(wx.Panel):
86	'Creates an OpenGL plot in the GSAS-II graphics window'
87	def __init__(self,parent,id=-1,dpi=None,**kwargs):
88	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
89	if 'win' in sys.platform: #Windows (& Mac) already double buffered
90	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
91	else: #fix from Jim Hester for X systems
92	attribs = (wx.glcanvas.WX_GL_DOUBLEBUFFER,)
93	self.canvas = wx.glcanvas.GLCanvas(self,-1,attribList=attribs,**kwargs)
94	# create GL context for wx > 2.8
95	i,j= wx.__version__.split('.')[0:2]
96	if int(i)+int(j)/10. > 2.8:
97	self.context = wx.glcanvas.GLContext(self.canvas)
98	self.canvas.SetCurrent(self.context)
99	else:
100	self.context = None
101	self.camera = {}
102	sizer=wx.BoxSizer(wx.VERTICAL)
103	sizer.Add(self.canvas,1,wx.EXPAND)
104	self.SetSizer(sizer)
105
106	class G2Plot3D(wx.Panel):
107	'Creates a 3D Matplotlib plot in the GSAS-II graphics window'
108	def __init__(self,parent,id=-1,dpi=None,**kwargs):
109	wx.Panel.__init__(self,parent,id=id,**kwargs)
110	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
111	self.canvas = Canvas(self,-1,self.figure)
112	self.toolbar = GSASIItoolbar(self.canvas)
113
114	self.toolbar.Realize()
115
116	sizer=wx.BoxSizer(wx.VERTICAL)
117	sizer.Add(self.canvas,1,wx.EXPAND)
118	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
119	self.SetSizer(sizer)
120
121	class G2PlotNoteBook(wx.Panel):
122	'create a tabbed window for GSAS-II graphics'
123	def __init__(self,parent,id=-1):
124	wx.Panel.__init__(self,parent,id=id)
125	#so one can't delete a plot page!!
126	self.nb = wx.aui.AuiNotebook(self, \
127	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
128	sizer = wx.BoxSizer()
129	sizer.Add(self.nb,1,wx.EXPAND)
130	self.SetSizer(sizer)
131	self.status = parent.CreateStatusBar()
132	self.status.SetFieldsCount(2)
133	self.status.SetStatusWidths([150,-1])
134	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
135	self.nb.Bind(wx.EVT_KEY_UP,self.OnNotebookKey)
136
137	self.plotList = []
138
139	def OnNotebookKey(self,event):
140	'''Called when a keystroke event gets picked up by the notebook window
141	rather the child. This is not expected, but somehow it does sometimes
142	on the Mac and perhaps Linux.
143
144	Assume that the page associated with the currently displayed tab
145	has a child, .canvas; give that child the focus and pass it the event.
146	'''
147	try:
148	Page = self.nb.GetPage(self.nb.GetSelection())
149	except ValueError: # occurs with no plot tabs
150	return
151	try:
152	Page.canvas.SetFocus()
153	wx.PostEvent(Page.canvas,event)
154	except AttributeError:
155	pass
156
157	def addMpl(self,name=""):
158	'Add a tabbed page with a matplotlib plot'
159	page = G2PlotMpl(self.nb)
160	self.nb.AddPage(page,name)
161
162	self.plotList.append(name)
163
164	return page.figure
165
166	def add3D(self,name=""):
167	'Add a tabbed page with a 3D plot'
168	page = G2Plot3D(self.nb)
169	self.nb.AddPage(page,name)
170
171	self.plotList.append(name)
172
173	return page.figure
174
175	def addOgl(self,name=""):
176	'Add a tabbed page with an openGL plot'
177	page = G2PlotOgl(self.nb)
178	self.nb.AddPage(page,name)
179
180	self.plotList.append(name)
181
182	return page.figure
183
184	def Delete(self,name):
185	'delete a tabbed page'
186	try:
187	item = self.plotList.index(name)
188	del self.plotList[item]
189	self.nb.DeletePage(item)
190	except ValueError: #no plot of this name - do nothing
191	return
192
193	def clear(self):
194	'clear all pages from plot window'
195	while self.nb.GetPageCount():
196	self.nb.DeletePage(0)
197	self.plotList = []
198	self.status.DestroyChildren()
199
200	def Rename(self,oldName,newName):
201	'rename a tab'
202	try:
203	item = self.plotList.index(oldName)
204	self.plotList[item] = newName
205	self.nb.SetPageText(item,newName)
206	except ValueError: #no plot of this name - do nothing
207	return
208
209	def OnPageChanged(self,event):
210	'respond to someone pressing a tab on the plot window'
211	if self.plotList:
212	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
213	self.status.DestroyChildren() #get rid of special stuff on status bar
214
215	class GSASIItoolbar(Toolbar):
216	'Override the matplotlib toolbar so we can add more icons'
217	ON_MPL_HELP = wx.NewId()
218	ON_MPL_KEY = wx.NewId()
219	arrows = {}
220	for direc in ('left','right','up','down','Expand X',
221	'Shrink X','Expand Y','Shrink Y'):
222	arrows[direc] = wx.NewId()
223	def __init__(self,plotCanvas):
224	'''Adds additional icons to toolbar'''
225	Toolbar.__init__(self,plotCanvas)
226	self.plotCanvas = plotCanvas
227	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6 # remove one button, nos. start at 1!
228	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN) #doesn't work in miniconda
229	self.parent = self.GetParent()
230	key = os.path.join(os.path.split(__file__)[0],'key.ico')
231	self.AddSimpleTool(self.ON_MPL_KEY,_load_bitmap(key),'Key press','Select key press')
232	wx.EVT_TOOL(self,self.ON_MPL_KEY,self.OnKey)
233	help = os.path.join(os.path.split(__file__)[0],'help.ico')
234	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
235	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
236	# add arrow keys to control zooming
237	for direc in ('left','right','up','down'):
238	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
239	icon = os.path.join(os.path.split(__file__)[0],direc[0]+'arrow.ico')
240	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
241	'Shift '+direc,'Shift plot '+direc)
242	for direc in ('Expand X','Shrink X','Expand Y','Shrink Y'):
243	fil = ''.join([i[0].lower() for i in direc.split()]+['arrow.ico'])
244	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
245	icon = os.path.join(os.path.split(__file__)[0],fil)
246	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
247	direc,'Zoom: '+direc)
248	def OnArrow(self,event):
249	'reposition limits to scan or zoom by button press'
250	ax = self.plotCanvas.figure.get_axes()[0]
251	xmin,xmax,ymin,ymax = ax.axis()
252	#print xmin,xmax,ymin,ymax
253	if event.Id == self.arrows['right']:
254	delta = (xmax-xmin)/10.
255	xmin -= delta
256	xmax -= delta
257	elif event.Id == self.arrows['left']:
258	delta = (xmax-xmin)/10.
259	xmin += delta
260	xmax += delta
261	elif event.Id == self.arrows['up']:
262	delta = (ymax-ymin)/10.
263	ymin -= delta
264	ymax -= delta
265	elif event.Id == self.arrows['down']:
266	delta = (ymax-ymin)/10.
267	ymin += delta
268	ymax += delta
269	elif event.Id == self.arrows['Expand X']:
270	delta = (xmax-xmin)/10.
271	xmin += delta
272	xmax -= delta
273	elif event.Id == self.arrows['Expand Y']:
274	delta = (ymax-ymin)/10.
275	ymin += delta
276	ymax -= delta
277	elif event.Id == self.arrows['Shrink X']:
278	delta = (xmax-xmin)/10.
279	xmin -= delta
280	xmax += delta
281	elif event.Id == self.arrows['Shrink Y']:
282	delta = (ymax-ymin)/10.
283	ymin -= delta
284	ymax += delta
285	else:
286	# should not happen!
287	GSASIIpath.IPyBreak()
288	self.parent.toolbar.push_current()
289	ax.axis((xmin,xmax,ymin,ymax))
290	#print xmin,xmax,ymin,ymax
291	self.plotCanvas.figure.canvas.draw()
292	self.parent.toolbar.draw()
293	# self.parent.toolbar.push_current()
294
295	def OnHelp(self,event):
296	'Respond to press of help button on plot toolbar'
297	Page = self.GetParent().GetParent()
298	pageNo = Page.GetSelection()
299	bookmark = Page.GetPageText(pageNo)
300	bookmark = bookmark.strip(')').replace('(','_')
301	G2G.ShowHelp(bookmark,self.TopLevelParent)
302	def OnKey(self,event):
303	'''Provide user with list of keystrokes defined for plot as well as an
304	alternate way to access the same functionality
305	'''
306	parent = self.GetParent()
307	if parent.Choice:
308	dlg = wx.SingleChoiceDialog(parent,'Select','Key press',list(parent.Choice))
309	if dlg.ShowModal() == wx.ID_OK:
310	sel = dlg.GetSelection()
311	event.key = parent.Choice[sel][0]
312	parent.keyPress(event)
313	dlg.Destroy()
314
315	################################################################################
316	##### PlotSngl
317	################################################################################
318
319	def PlotSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=''):
320	'''Structure factor plotting package - displays zone of reflections as rings proportional
321	to F, F**2, etc. as requested
322	'''
323	from matplotlib.patches import Circle,CirclePolygon
324	global HKL,HKLF,HKLref
325	HKLref = hklRef
326
327	def OnSCKeyPress(event):
328	i = zones.index(Data['Zone'])
329	newPlot = False
330	pwdrChoice = {'f':'Fo','s':'Fosq','u':'Unit Fc'}
331	hklfChoice = {'1':'\|DFsq\|>sig','3':'\|DFsq\|>3sig','w':'\|DFsq\|/sig','f':'Fo','s':'Fosq','i':'Unit Fc'}
332	if event.key == 'h':
333	Data['Zone'] = '100'
334	newPlot = True
335	elif event.key == 'k':
336	Data['Zone'] = '010'
337	newPlot = True
338	elif event.key == 'l':
339	Data['Zone'] = '001'
340	newPlot = True
341	elif event.key == 'i':
342	Data['Scale'] *= 1.1
343	elif event.key == 'd':
344	Data['Scale'] /= 1.1
345	elif event.key in ['+','=']:
346	Data['Layer'] = min(Data['Layer']+1,HKLmax[i])
347	elif event.key == '-':
348	Data['Layer'] = max(Data['Layer']-1,HKLmin[i])
349	elif event.key == '0':
350	Data['Layer'] = 0
351	Data['Scale'] = 1.0
352	elif event.key in hklfChoice and 'HKLF' in Name:
353	Data['Type'] = hklfChoice[event.key]
354	newPlot = True
355	elif event.key in pwdrChoice and 'PWDR' in Name:
356	Data['Type'] = pwdrChoice[event.key]
357	newPlot = True
358	PlotSngl(G2frame,newPlot,Data,HKLref,Title)
359
360	def OnSCMotion(event):
361	xpos = event.xdata
362	if xpos:
363	xpos = round(xpos) #avoid out of frame mouse position
364	ypos = round(event.ydata)
365	zpos = Data['Layer']
366	if '100' in Data['Zone']:
367	HKLtxt = '(%d,%d,%d)'%(zpos,xpos,ypos)
368	elif '010' in Data['Zone']:
369	HKLtxt = '(%d,%d,%d)'%(xpos,zpos,ypos)
370	elif '001' in Data['Zone']:
371	HKLtxt = '(%d,%d,%d)'%(xpos,ypos,zpos)
372	Page.canvas.SetToolTipString(HKLtxt)
373	G2frame.G2plotNB.status.SetStatusText('HKL = '+HKLtxt,0)
374
375	def OnSCPress(event):
376	zpos = Data['Layer']
377	xpos = event.xdata
378	if xpos:
379	pos = int(round(event.xdata)),int(round(event.ydata))
380	if '100' in Data['Zone']:
381	hkl = np.array([zpos,pos[0],pos[1]])
382	elif '010' in Data['Zone']:
383	hkl = np.array([pos[0],zpos,pos[1]])
384	elif '001' in Data['Zone']:
385	hkl = np.array([pos[0],pos[1],zpos])
386	h,k,l = hkl
387	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
388	if len(hklf):
389	Fosq,sig,Fcsq = hklf[0]
390	HKLtxt = '( %.2f %.3f %.2f %.2f)'%(Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
391	G2frame.G2plotNB.status.SetStatusText('Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt,1)
392
393	def OnPick(event):
394	pick = event.artist
395	HKLtext = pick.get_gid()
396	Page.canvas.SetToolTipString(HKLtext)
397	G2frame.G2plotNB.status.SetStatusText('H = '+HKLtext,0)
398
399	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
400	if not Title:
401	Title = Name
402	try:
403	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
404	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
405	if not newPlot:
406	Plot = Page.figure.gca() #get previous powder plot & get limits
407	xylim = Plot.get_xlim(),Plot.get_ylim()
408	Page.figure.clf()
409	Plot = Page.figure.gca() #get a fresh plot after clf()
410	except ValueError:
411	Plot = G2frame.G2plotNB.addMpl('Structure Factors').gca()
412	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
413	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
414	Page.canvas.mpl_connect('button_press_event', OnSCPress)
415	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
416	Page.canvas.mpl_connect('pick_event', OnPick)
417	Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
418	Page.keyPress = OnSCKeyPress
419	Page.Choice = (' key press','i: increase scale','d: decrease scale',
420	'h: select 100 zone','k: select 010 zone','l: select 001 zone',
421	'f: select Fo','s: select Fosq','u: select unit Fc',
422	'+: increase index','-: decrease index','0: zero layer',)
423	if 'HKLF' in Name:
424	Page.Choice += ('w: select \|DFsq\|/sig','1: select \|DFsq\|>sig','3: select \|DFsq\|>3sig',)
425	Page.SetFocus()
426	Plot.set_aspect(aspect='equal')
427
428	Type = Data['Type']
429	scale = Data['Scale']
430	HKLmax = Data['HKLmax']
431	HKLmin = Data['HKLmin']
432	FosqMax = Data['FoMax']
433	Super = Data['Super']
434	SuperVec = []
435	if Super:
436	SuperVec = np.array(Data['SuperVec'][0])
437	FoMax = math.sqrt(FosqMax)
438	xlabel = ['k, h=','h, k=','h, l=']
439	ylabel = ['l','l','k']
440	zones = ['100','010','001']
441	pzone = [[1,2],[0,2],[0,1]]
442	izone = zones.index(Data['Zone'])
443	Plot.set_title(Data['Type']+' for '+Title)
444	HKL = []
445	HKLF = []
446	time0 = time.time()
447	sumFo = 0.
448	sumDF = 0.
449	# GSASIIpath.IPyBreak()
450	for refl in HKLref:
451	H = refl[:3]
452	if 'HKLF' in Name:
453	Fosq,sig,Fcsq = refl[5+Super:8+Super]
454	else:
455	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
456	if Super:
457	HKL.append(H+SuperVec*refl[3])
458	else:
459	HKL.append(H)
460	HKLF.append([Fosq,sig,Fcsq])
461	if H[izone] == Data['Layer']:
462	A = 0
463	B = 0
464	if Type == 'Fosq':
465	A = scale*Fosq/FosqMax
466	sumFo += A
467	B = scale*Fcsq/FosqMax
468	C = abs(A-B)
469	sumDF += C
470	elif Type == 'Fo':
471	A = scale*math.sqrt(max(0,Fosq))/FoMax
472	sumFo += A
473	B = scale*math.sqrt(max(0,Fcsq))/FoMax
474	C = abs(A-B)
475	sumDF += C
476	elif Type == 'Unit Fc':
477	A = scale/2
478	B = scale/2
479	C = 0.0
480	if Fcsq and Fosq > 0:
481	A *= min(1.0,Fosq/Fcsq)
482	C = abs(A-B)
483	elif Type == '\|DFsq\|/sig':
484	if sig > 0.:
485	A = scale(Fosq-Fcsq)/(3sig)
486	B = 0
487	elif Type == '\|DFsq\|>sig':
488	if sig > 0.:
489	A = scale(Fosq-Fcsq)/(3sig)
490	if abs(A) < 1.0: A = 0
491	B = 0
492	elif Type == '\|DFsq\|>3sig':
493	if sig > 0.:
494	A = scale(Fosq-Fcsq)/(3sig)
495	if abs(A) < 3.0: A = 0
496	B = 0
497	if Super:
498	h = H+SuperVec*refl[3]
499	if refl[3]:
500	hid = '(%d,%d,%d,%d)'%(refl[0],refl[1],refl[2],refl[3])
501	else:
502	hid = '(%d,%d,%d)'%(refl[0],refl[1],refl[2])
503	else:
504	h = H
505	hid = '(%d,%d,%d)'%(refl[0],refl[1],refl[2])
506	xy = (h[pzone[izone][0]],h[pzone[izone][1]])
507	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
508	if A > 0.0:
509	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=1.,gid=hid))
510	else:
511	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w',picker=1.,gid=hid))
512	else:
513	if A > 0.0 and A > B:
514	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
515	if B:
516	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w',picker=1.,gid=hid))
517	if A < B:
518	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
519	radius = C
520	if radius > 0:
521	if A > B:
522	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
523	else:
524	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
525	# print 'plot time: %.3f'%(time.time()-time0)
526	HKL = np.array(HKL)
527	HKLF = np.array(HKLF)
528	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
529	Plot.set_ylabel(ylabel[izone],fontsize=12)
530	if sumFo and sumDF:
531	G2frame.G2plotNB.status.SetStatusText(xlabel[izone].split(',')[1]+str(Data['Layer'])+ \
532	' layer R = %6.2f%s'%(100.*sumDF/sumFo,'%'),1)
533	else:
534	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
535	if not newPlot:
536	Page.toolbar.push_current()
537	Plot.set_xlim(xylim[0])
538	Plot.set_ylim(xylim[1])
539	# xylim = []
540	Page.toolbar.push_current()
541	Page.toolbar.draw()
542	else:
543	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
544	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
545	Page.canvas.draw()
546
547	################################################################################
548	##### Plot3DSngl
549	################################################################################
550
551	def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=False):
552	'''3D Structure factor plotting package - displays reflections as rings proportional
553	to F, F**2, etc. as requested as 3D array
554	'''
555	super2 = unichr(0xb2)
556	global ifBox
557	ifBox = False
558	def OnKeyBox(event):
559	mode = cb.GetValue()
560	if mode in ['jpeg','bmp','tiff',]:
561	try:
562	import Image as Im
563	except ImportError:
564	try:
565	from PIL import Image as Im
566	except ImportError:
567	print "PIL/pillow Image module not present. Cannot save images without this"
568	raise Exception("PIL/pillow Image module not found")
569	try:
570	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
571	except NameError: #for when generalData doesn't exist!
572	Fname = os.path.join(Mydir,'unknown'+'.'+mode)
573	print Fname+' saved'
574	size = Page.canvas.GetSize()
575	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
576	if mode in ['jpeg',]:
577	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
578	im = Im.new("RGBA", (size[0],size[1]))
579	else:
580	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
581	im = Im.new("RGB", (size[0],size[1]))
582	im.fromstring(Pix)
583	im.save(Fname,mode)
584	cb.SetValue(' save as/key:')
585	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
586	else:
587	event.key = cb.GetValue()[0]
588	cb.SetValue(' save as/key:')
589	wx.CallAfter(OnKey,event)
590	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
591
592	def OnKey(event): #on key UP!!
593	global ifBox
594	Choice = {'F':'Fo','S':'Fosq','U':'Unit','D':'dFsq','W':'dFsq/sig'}
595	viewChoice = {'L':np.array([[0,0,1],[1,0,0],[0,1,0]]),'K':np.array([[0,1,0],[0,0,1],[1,0,0]]),'H':np.array([[1,0,0],[0,0,1],[0,1,0]])}
596	try:
597	keyCode = event.GetKeyCode()
598	if keyCode > 255:
599	keyCode = 0
600	key = chr(keyCode)
601	except AttributeError: #if from OnKeyBox above
602	key = str(event.key).upper()
603	if key in ['C','H','K','L']:
604	if key == 'C':
605	Data['Zone'] = False
606	key = 'L'
607	Data['viewKey'] = key
608	drawingData['viewPoint'][0] = np.array(drawingData['default'])
609	drawingData['viewDir'] = viewChoice[key][0]
610	drawingData['viewUp'] = viewChoice[key][1]
611	drawingData['oldxy'] = []
612	if Data['Zone']:
613	if key == 'L':
614	Q = [-1,0,0,0]
615	else:
616	V0 = viewChoice[key][0]
617	V1 = viewChoice[key][1]
618	V0 = np.inner(Amat,V0)
619	V1 = np.inner(Amat,V1)
620	V0 /= nl.norm(V0)
621	V1 /= nl.norm(V1)
622	A = np.arccos(np.sum(V1*V0))
623	Q = G2mth.AV2Q(-A,viewChoice[key][2])
624	G2frame.G2plotNB.status.SetStatusText('zone = %s'%(str(list(viewChoice[key][0]))),1)
625	else:
626	V0 = viewChoice[key][0]
627	V = np.inner(Bmat,V0)
628	V /= np.sqrt(np.sum(V**2))
629	V *= np.array([0,0,1])
630	A = np.arccos(np.sum(V*V0))
631	Q = G2mth.AV2Q(-A,viewChoice[key][2])
632	drawingData['Quaternion'] = Q
633	elif key in 'Z':
634	Data['Zone'] = not Data['Zone']
635	elif key in 'B':
636	ifBox = not ifBox
637	elif key in ['+','=']:
638	Data['Scale'] *= 1.25
639	elif key == '-':
640	Data['Scale'] /= 1.25
641	elif key == 'P':
642	vec = viewChoice[Data['viewKey']][0]
643	drawingData['viewPoint'][0] -= vec
644	elif key == 'N':
645	vec = viewChoice[Data['viewKey']][0]
646	drawingData['viewPoint'][0] += vec
647	elif key == '0':
648	drawingData['viewPoint'][0] = np.array([0,0,0])
649	Data['Scale'] = 1.0
650	elif key == 'I':
651	Data['Iscale'] = not Data['Iscale']
652	elif key in Choice:
653	Data['Type'] = Choice[key]
654	Draw('key')
655
656	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
657	if Title and Title in G2frame.GetPhaseData(): #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
658	generalData = G2frame.GetPhaseData()[Title]['General']
659	cell = generalData['Cell'][1:7]
660	Mydir = generalData['Mydir']
661	else:
662	Title = 'Unknown'
663	cell = [10,10,10,90,90,90]
664	Mydir = G2frame.dirname
665	drawingData = Data['Drawing']
666	Super = Data['Super']
667	SuperVec = []
668	if Super:
669	SuperVec = np.array(Data['SuperVec'][0])
670	defaultViewPt = copy.copy(drawingData['viewPoint'])
671	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
672	Gmat,gmat = G2lat.cell2Gmat(cell)
673	invcell = G2lat.Gmat2cell(Gmat)
674	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
675	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
676	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
677	Wt = np.array([255,255,255])
678	Rd = np.array([255,0,0])
679	Gr = np.array([0,255,0])
680	wxGreen = wx.Colour(0,255,0)
681	Bl = np.array([0,0,255])
682	Or = np.array([255,128,0])
683	wxOrange = wx.Colour(255,128,0)
684	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]])
685	uEdges = np.array([
686	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
687	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
688	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
689	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
690
691	def FillHKLRC():
692	sumFo2 = 0.
693	sumDF2 = 0.
694	sumFo = 0.
695	sumDF = 0.
696	R = np.zeros(len(hklRef))
697	C = []
698	HKL = []
699	RC = []
700	for i,refl in enumerate(hklRef):
701	H = refl[:3]
702	if 'HKLF' in Name:
703	Fosq,sig,Fcsq = refl[5+Super:8+Super]
704	if refl[3+Super] < 0:
705	Fosq,sig,Fcsq = [0,1,0]
706	else:
707	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
708	sumFo2 += Fosq
709	sumDF2 += abs(Fosq-Fcsq)
710	if Fosq > 0.:
711	sumFo += np.sqrt(Fosq)
712	sumDF += abs(np.sqrt(Fosq)-np.sqrt(Fcsq))
713	if Super:
714	HKL.append(H+SuperVec*refl[3])
715	else:
716	HKL.append(H)
717	if Data['Type'] == 'Unit':
718	R[i] = 0.1
719	C.append(Gr)
720	elif Data['Type'] == 'Fosq':
721	if Fosq > 0:
722	R[i] = Fosq
723	C.append(Gr)
724	else:
725	R[i] = -Fosq
726	C.append(Rd)
727	elif Data['Type'] == 'Fo':
728	if Fosq > 0:
729	R[i] = np.sqrt(Fosq)
730	C.append(Gr)
731	else:
732	R[i] = np.sqrt(-Fosq)
733	C.append(Rd)
734	elif Data['Type'] == 'dFsq/sig':
735	dFsig = (Fosq-Fcsq)/sig
736	if dFsig > 0:
737	R[i] = dFsig
738	C.append(Gr)
739	else:
740	R[i] = -dFsig
741	C.append(Rd)
742	elif Data['Type'] == 'dFsq':
743	dF = Fosq-Fcsq
744	if dF > 0:
745	R[i] = dF
746	C.append(Gr)
747	else:
748	R[i] = -dF
749	C.append(Rd)
750	R /= np.max(R)
751	R *= Data['Scale']
752	R = np.where(R<1.e-5,1.e-5,R)
753	if Data['Iscale']:
754	R = np.where(R<=1.,R,1.)
755	C = np.array(C)
756	C = (C.T*R).T
757	R = np.ones_like(R)*0.05
758	RF = 100.
759	RF2 = 100.
760	if sumFo and sumDF:
761	RF = 100.*sumDF/sumFo
762	RF2 = 100.*sumDF2/sumFo2
763	return HKL,zip(list(R),C),RF,RF2
764
765	def GetTruePosition(xy):
766	View = glGetIntegerv(GL_VIEWPORT)
767	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
768	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
769	Zmax = 1.
770	xy = [int(xy[0]),int(View[3]-xy[1])]
771	for i,ref in enumerate(hklRef):
772	h,k,l = ref[:3]
773	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
774	XY = [int(X),int(Y)]
775	if np.allclose(xy,XY,atol=10) and Z < Zmax:
776	Zmax = Z
777	return [int(h),int(k),int(l)]
778
779	def SetTranslation(newxy):
780	#first get translation vector in screen coords.
781	oldxy = drawingData['oldxy']
782	if not len(oldxy): oldxy = list(newxy)
783	dxy = newxy-oldxy
784	drawingData['oldxy'] = list(newxy)
785	V = np.array([-dxy[0],dxy[1],0.])
786	#then transform to rotated crystal coordinates & apply to view point
787	Q = drawingData['Quaternion']
788	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
789	Tx,Ty,Tz = drawingData['viewPoint'][0]
790	Tx += V[0]*0.1
791	Ty += V[1]*0.1
792	Tz += V[2]*0.1
793	drawingData['viewPoint'][0] = np.array([Tx,Ty,Tz])
794
795	def SetRotation(newxy):
796	'Perform a rotation in x-y space due to a left-mouse drag'
797	#first get rotation vector in screen coords. & angle increment
798	oldxy = drawingData['oldxy']
799	if not len(oldxy): oldxy = list(newxy)
800	dxy = newxy-oldxy
801	drawingData['oldxy'] = list(newxy)
802	V = np.array([dxy[1],dxy[0],0.])
803	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
804	if not A: return # nothing changed, nothing to do
805	# next transform vector back to xtal coordinates via inverse quaternion
806	# & make new quaternion
807	Q = drawingData['Quaternion']
808	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
809	DQ = G2mth.AVdeg2Q(A,V)
810	Q = G2mth.prodQQ(Q,DQ)
811	drawingData['Quaternion'] = Q
812	# finally get new view vector - last row of rotation matrix
813	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
814	VD /= np.sqrt(np.sum(VD**2))
815	drawingData['viewDir'] = VD
816
817	def SetRotationZ(newxy):
818	#first get rotation vector (= view vector) in screen coords. & angle increment
819	View = glGetIntegerv(GL_VIEWPORT)
820	cent = [View[2]/2,View[3]/2]
821	oldxy = drawingData['oldxy']
822	if not len(oldxy): oldxy = list(newxy)
823	dxy = newxy-oldxy
824	drawingData['oldxy'] = list(newxy)
825	V = drawingData['viewDir']
826	A = [0,0]
827	A[0] = dxy[1]*.25
828	A[1] = dxy[0]*.25
829	if newxy[0] > cent[0]:
830	A[0] *= -1
831	if newxy[1] < cent[1]:
832	A[1] *= -1
833	# next transform vector back to xtal coordinates & make new quaternion
834	Q = drawingData['Quaternion']
835	V = np.inner(Amat,V)
836	Qx = G2mth.AVdeg2Q(A[0],V)
837	Qy = G2mth.AVdeg2Q(A[1],V)
838	Q = G2mth.prodQQ(Q,Qx)
839	Q = G2mth.prodQQ(Q,Qy)
840	drawingData['Quaternion'] = Q
841
842	def OnMouseDown(event):
843	xy = event.GetPosition()
844	drawingData['oldxy'] = list(xy)
845
846	def OnMouseMove(event):
847	if event.ShiftDown(): #don't want any inadvertant moves when picking
848	return
849	newxy = event.GetPosition()
850
851	if event.Dragging():
852	if event.LeftIsDown():
853	SetRotation(newxy)
854	Q = drawingData['Quaternion']
855	elif event.RightIsDown():
856	SetTranslation(newxy)
857	Tx,Ty,Tz = drawingData['viewPoint'][0]
858	elif event.MiddleIsDown():
859	SetRotationZ(newxy)
860	Q = drawingData['Quaternion']
861	Draw('move')
862	else:
863	hkl = GetTruePosition(newxy)
864	if hkl:
865	h,k,l = hkl
866	Page.canvas.SetToolTipString('%d,%d,%d'%(h,k,l))
867	G2frame.G2plotNB.status.SetStatusText('hkl = %d,%d,%d'%(h,k,l),1)
868
869	def OnMouseWheel(event):
870	if event.ShiftDown():
871	return
872	drawingData['cameraPos'] += event.GetWheelRotation()/120.
873	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
874	Draw('wheel')
875
876	def SetBackground():
877	R,G,B,A = Page.camera['backColor']
878	glClearColor(R,G,B,A)
879	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
880
881	def SetLights():
882	glEnable(GL_DEPTH_TEST)
883	glShadeModel(GL_SMOOTH)
884	glEnable(GL_LIGHTING)
885	glEnable(GL_LIGHT0)
886	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
887	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
888	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
889
890	def RenderBox(x,y,z):
891	xyz = np.array([x,y,z])
892	glEnable(GL_COLOR_MATERIAL)
893	glLineWidth(1)
894	glPushMatrix()
895	glTranslate(x,y,z)
896	glColor4ubv([0,0,0,0])
897	glBegin(GL_LINES)
898	for line,color in zip(uEdges,uColors):
899	glColor3ubv(color)
900	glVertex3fv(line[0])
901	glVertex3fv(line[1])
902	glEnd()
903	glPopMatrix()
904	glColor4ubv([0,0,0,0])
905	glDisable(GL_COLOR_MATERIAL)
906
907	def RenderUnitVectors(x,y,z):
908	xyz = np.array([x,y,z])
909	glEnable(GL_COLOR_MATERIAL)
910	glLineWidth(1)
911	glPushMatrix()
912	glTranslate(x,y,z)
913	glBegin(GL_LINES)
914	for line,color in zip(uEdges,uColors)[:3]:
915	glColor3ubv(color)
916	glVertex3fv([0,0,0])
917	# glVertex3fv(-line[1])
918	glVertex3fv(line[1])
919	glEnd()
920	glPopMatrix()
921	glColor4ubv([0,0,0,0])
922	glDisable(GL_COLOR_MATERIAL)
923
924	def RenderDots(XYZ,RC):
925	glEnable(GL_COLOR_MATERIAL)
926	XYZ = np.array(XYZ)
927	glPushMatrix()
928	for xyz,rc in zip(XYZ,RC):
929	x,y,z = xyz
930	r,c = rc
931	glColor3ubv(c)
932	glPointSize(r*50)
933	glBegin(GL_POINTS)
934	glVertex3fv(xyz)
935	glEnd()
936	glPopMatrix()
937	glColor4ubv([0,0,0,0])
938	glDisable(GL_COLOR_MATERIAL)
939
940	def Draw(caller=''):
941	#useful debug?
942	# if caller:
943	# print caller
944	# end of useful debug
945	VS = np.array(Page.canvas.GetSize())
946	aspect = float(VS[0])/float(VS[1])
947	cPos = drawingData['cameraPos']
948	Zclip = drawingData['Zclip']*cPos/20.
949	if Data['Zone']:
950	Zclip = 0.1
951	Q = drawingData['Quaternion']
952	Tx,Ty,Tz = drawingData['viewPoint'][0][:3]
953	G,g = G2lat.cell2Gmat(cell)
954	GS = G
955	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
956	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
957	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
958
959	HKL,RC,RF,RF2 = FillHKLRC()
960	G2frame.G2plotNB.status.SetStatusText \
961	('Plot type = %s for %s; RF = %6.2f%%, RF%s = %6.2f%%'%(Data['Type'],Name,RF,super2,RF2),1)
962
963	SetBackground()
964	glInitNames()
965	glPushName(0)
966
967	glMatrixMode(GL_PROJECTION)
968	glLoadIdentity()
969	glViewport(0,0,VS[0],VS[1])
970	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
971	gluLookAt(0,0,cPos,0,0,0,0,1,0)
972	SetLights()
973
974	glMatrixMode(GL_MODELVIEW)
975	glLoadIdentity()
976	matRot = G2mth.Q2Mat(Q)
977	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
978	glMultMatrixf(matRot.T)
979	glMultMatrixf(B4mat.T)
980	glTranslate(-Tx,-Ty,-Tz)
981	x,y,z = drawingData['viewPoint'][0]
982	if ifBox:
983	RenderBox(x,y,z)
984	else:
985	RenderUnitVectors(x,y,z)
986	RenderUnitVectors(0,0,0)
987	RenderDots(HKL,RC)
988	time0 = time.time()
989	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
990	Page.canvas.SwapBuffers()
991
992	# PlotStructure execution starts here (N.B. initialization above)
993	try:
994	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
995	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
996	except ValueError:
997	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
998	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
999	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1000	Page.views = False
1001	view = False
1002	altDown = False
1003	Font = Page.GetFont()
1004	Page.SetFocus()
1005	Page.Choice = None
1006	choice = [' save as/key:','jpeg','tiff','bmp','h: view down h','k: view down k','l: view down l',
1007	'z: zero zone toggle','c: reset to default','b: toggle box ','+: increase scale','-: decrease scale',
1008	'f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
1009	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
1010	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
1011	cb.SetValue(' save as/key:')
1012	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
1013	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
1014	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
1015	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
1016	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
1017	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
1018	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
1019	Page.camera['position'] = drawingData['cameraPos']
1020	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
1021	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
1022	Page.controls = Data
1023	try:
1024	Page.canvas.SetCurrent()
1025	except:
1026	pass
1027	Draw('main')
1028	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
1029
1030
1031	################################################################################
1032	##### PlotPatterns
1033	################################################################################
1034
1035	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
1036	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
1037	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
1038	plotting available.
1039	'''
1040	global exclLines
1041	global DifLine
1042	global Ymax
1043	global Pattern
1044	plottype = plotType
1045	if not G2frame.PatternId:
1046	return
1047	if 'PKS' in plottype:
1048	PlotPowderLines(G2frame)
1049	return
1050	#patch
1051	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
1052	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
1053	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
1054	'refDelt':0.01,})
1055	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
1056	#end patch
1057	def OnPlotKeyPress(event):
1058	try: #one way to check if key stroke will work on plot
1059	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1060	except TypeError:
1061	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1062	return
1063	newPlot = False
1064	if event.key == 'w':
1065	G2frame.Weight = not G2frame.Weight
1066	if not G2frame.Weight and 'PWDR' in plottype:
1067	G2frame.SinglePlot = True
1068	newPlot = True
1069	elif event.key == 'e' and 'SASD' in plottype:
1070	G2frame.ErrorBars = not G2frame.ErrorBars
1071	elif event.key == 'b':
1072	G2frame.SubBack = not G2frame.SubBack
1073	if not G2frame.SubBack:
1074	G2frame.SinglePlot = True
1075	elif event.key == 'n':
1076	if G2frame.Contour:
1077	pass
1078	else:
1079	G2frame.logPlot = not G2frame.logPlot
1080	if not G2frame.logPlot:
1081	Pattern[0]['Offset'][0] = 0
1082	newPlot = True
1083	elif event.key == 's' and 'PWDR' in plottype:
1084	if G2frame.Contour:
1085	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1086	choice.sort()
1087	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1088	if dlg.ShowModal() == wx.ID_OK:
1089	sel = dlg.GetSelection()
1090	G2frame.ContourColor = choice[sel]
1091	else:
1092	G2frame.ContourColor = 'Paired'
1093	dlg.Destroy()
1094	elif G2frame.SinglePlot:
1095	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1096	if G2frame.plotStyle['sqrtPlot']:
1097	Pattern[0]['delOffset'] = .002
1098	Pattern[0]['refOffset'] = -1.0
1099	Pattern[0]['refDelt'] = .001
1100	else:
1101	Pattern[0]['delOffset'] = .02
1102	Pattern[0]['refOffset'] = -1.0
1103	Pattern[0]['refDelt'] = .01
1104	newPlot = True
1105	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1106	if G2frame.Contour:
1107	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1108	elif Pattern[0]['Offset'][0] < 100.:
1109	Pattern[0]['Offset'][0] += 1.
1110	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1111	if G2frame.Contour:
1112	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1113	elif Pattern[0]['Offset'][0] > 0.:
1114	Pattern[0]['Offset'][0] -= 1.
1115	elif event.key == 'l' and not G2frame.SinglePlot:
1116	Pattern[0]['Offset'][1] -= 1.
1117	elif event.key == 'r' and not G2frame.SinglePlot:
1118	Pattern[0]['Offset'][1] += 1.
1119	elif event.key == 'o' and not G2frame.SinglePlot:
1120	G2frame.Cmax = 1.0
1121	Pattern[0]['Offset'] = [0,0]
1122	elif event.key == 'c' and 'PWDR' in plottype:
1123	newPlot = True
1124	if not G2frame.Contour:
1125	G2frame.SinglePlot = False
1126	Pattern[0]['Offset'] = [0.,0.]
1127	else:
1128	G2frame.SinglePlot = True
1129	G2frame.Contour = not G2frame.Contour
1130	elif event.key == 'q':
1131	if 'PWDR' in plottype:
1132	newPlot = True
1133	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1134	G2frame.plotStyle['dPlot'] = False
1135	elif 'SASD' in plottype:
1136	newPlot = True
1137	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1138	elif event.key == 't' and 'PWDR' in plottype:
1139	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1140	G2frame.plotStyle['qPlot'] = False
1141	newPlot = True
1142	elif event.key == 'm':
1143	G2frame.plotStyle['sqrtPlot'] = False
1144	G2frame.SinglePlot = not G2frame.SinglePlot
1145	newPlot = True
1146	elif event.key in ['+','=']:
1147	if G2frame.PickId:
1148	G2frame.PickId = False
1149	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1150	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1151	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1152	'mitchell','sinc','lanczos']
1153	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1154	if dlg.ShowModal() == wx.ID_OK:
1155	sel = dlg.GetSelection()
1156	G2frame.Interpolate = choice[sel]
1157	else:
1158	G2frame.Interpolate = 'nearest'
1159	dlg.Destroy()
1160	else:
1161	# print 'no binding for key',event.key
1162	#GSASIIpath.IPyBreak()
1163	return
1164	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1165
1166	def OnMotion(event):
1167	xpos = event.xdata
1168	if xpos: #avoid out of frame mouse position
1169	ypos = event.ydata
1170	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1171	try:
1172	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1173	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1174	q = xpos
1175	dsp = 2.*np.pi/q
1176	try:
1177	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1178	except ValueError: #avoid bad value in asin beyond upper limit
1179	pass
1180	elif 'SASD' in plottype:
1181	q = xpos
1182	dsp = 2.*np.pi/q
1183	elif G2frame.plotStyle['dPlot']:
1184	dsp = xpos
1185	q = 2.*np.pi/dsp
1186	xpos = G2lat.Dsp2pos(Parms,xpos)
1187	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1188	xpos = X[xpos]
1189	dsp = G2lat.Pos2dsp(Parms,xpos)
1190	q = 2.*np.pi/dsp
1191	else:
1192	dsp = G2lat.Pos2dsp(Parms,xpos)
1193	q = 2.*np.pi/dsp
1194	if G2frame.Contour: #PWDR only
1195	if 'C' in Parms['Type'][0]:
1196	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1197	else:
1198	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1199	else:
1200	if 'C' in Parms['Type'][0]:
1201	if 'PWDR' in plottype:
1202	if G2frame.plotStyle['sqrtPlot']:
1203	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1204	else:
1205	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1206	elif 'SASD' in plottype:
1207	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1208	else:
1209	if G2frame.plotStyle['sqrtPlot']:
1210	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1211	else:
1212	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1213	if G2frame.itemPicked:
1214	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1215	if G2frame.PickId:
1216	found = []
1217	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1218	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1219	'PWDR' in pickIdText:
1220	indx = -1
1221	if pickIdText in ['Index Peak List','Unit Cells List',]:
1222	indx = -2
1223	if len(G2frame.HKL):
1224	view = Page.toolbar._views.forward()[0][:2]
1225	wid = view[1]-view[0]
1226	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1227	if len(found):
1228	if len(found[0]) > 6: #SS reflections
1229	h,k,l,m = found[0][:4]
1230	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1231	else:
1232	h,k,l = found[0][:3]
1233	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1234	else:
1235	Page.canvas.SetToolTipString('')
1236
1237	except TypeError:
1238	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1239
1240	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1241	olderr = np.seterr(invalid='ignore')
1242
1243	def OnPick(event):
1244	'''Respond to an item being picked. This usually means that the item
1245	will be dragged with the mouse.
1246	'''
1247	def OnDragMarker(event):
1248	'''Respond to dragging of a plot Marker
1249	'''
1250	Page.canvas.restore_region(savedplot)
1251	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1252	Page.figure.gca().draw_artist(G2frame.itemPicked)
1253	Page.canvas.blit(Page.figure.gca().bbox)
1254
1255	def OnDragLine(event):
1256	'''Respond to dragging of a plot line
1257	'''
1258	Page.canvas.restore_region(savedplot)
1259	coords = G2frame.itemPicked.get_data()
1260	coords[0][0] = coords[0][1] = event.xdata
1261	coords = G2frame.itemPicked.set_data(coords)
1262	Page.figure.gca().draw_artist(G2frame.itemPicked)
1263	Page.canvas.blit(Page.figure.gca().bbox)
1264
1265	if G2frame.itemPicked is not None: return
1266	PatternId = G2frame.PatternId
1267	try:
1268	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1269	except TypeError:
1270	return
1271	PickId = G2frame.PickId
1272	pick = event.artist
1273	mouse = event.mouseevent
1274	xpos = pick.get_xdata()
1275	ypos = pick.get_ydata()
1276	ind = event.ind
1277	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1278	# convert from plot units
1279	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1280	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1281	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1282	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1283	if G2frame.plotStyle['sqrtPlot']:
1284	xy[1] = xy[1]**2
1285	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1286	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1287	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1288	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1289	data['peaks'].append(XY)
1290	data['sigDict'] = {} #now invalid
1291	G2pdG.UpdatePeakGrid(G2frame,data)
1292	PlotPatterns(G2frame,plotType=plottype)
1293	else: #picked a peak list line
1294	G2frame.itemPicked = pick
1295	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1296	if ind.all() != [0]: #picked a data point
1297	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1298	data = G2frame.PatternTree.GetItemPyData(LimitId)
1299	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1300	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1301	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1302	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1303	if G2frame.ifGetExclude:
1304	excl = [0,0]
1305	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1306	excl[1] = excl[0]+0.1
1307	data.append(excl)
1308	G2frame.ifGetExclude = False
1309	else:
1310	if mouse.button==1:
1311	data[1][0] = min(xy[0],data[1][1])
1312	if mouse.button==3:
1313	data[1][1] = max(xy[0],data[1][0])
1314	G2frame.PatternTree.SetItemPyData(LimitId,data)
1315	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1316	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1317	else: #picked a limit line
1318	# prepare to animate move of line
1319	G2frame.itemPicked = pick
1320	pick.set_linestyle(':') # set line as dotted
1321	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1322	Plot = Page.figure.gca()
1323	Page.canvas.draw() # refresh without dotted line & save bitmap
1324	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1325	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1326	pick.set_linestyle('--') # back to dashed
1327
1328	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1329	if ind.all() != [0]: #picked a data point
1330	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1331	data = G2frame.PatternTree.GetItemPyData(LimitId)
1332	if mouse.button==1:
1333	data[1][0] = min(xy[0],data[1][1])
1334	if mouse.button==3:
1335	data[1][1] = max(xy[0],data[1][0])
1336	G2frame.PatternTree.SetItemPyData(LimitId,data)
1337	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1338	else: #picked a limit line
1339	G2frame.itemPicked = pick
1340	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1341	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1342	):
1343	G2frame.itemPicked = pick
1344	pick = str(pick)
1345	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1346	# selected a fixed background point. Can move it or delete it.
1347	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1348	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1349	break
1350	# mode will be 'Add' or 'Move' or 'Del'
1351	if pick.get_marker() == 'D':
1352	# find the closest point
1353	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1354	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1355	G2frame.fixPtMarker = d2.index(min(d2))
1356	if mode == 'Move':
1357	# animate move of FixedBkg marker
1358	G2frame.itemPicked = pick
1359	pick.set_marker('\|') # change the point appearance
1360	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1361	Plot = Page.figure.gca()
1362	Page.canvas.draw() # refresh with changed point & save bitmap
1363	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1364	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1365	pick.set_marker('D') # put it back
1366	elif mode == 'Del':
1367	del backDict['FixedPoints'][G2frame.fixPtMarker]
1368	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1369	return
1370	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1371	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1372	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1373	if G2frame.cid is not None: # if there is a drag connection, delete it
1374	Page.canvas.mpl_disconnect(G2frame.cid)
1375	G2frame.cid = None
1376	if not G2frame.PickId:
1377	return
1378	PickId = G2frame.PickId # points to item in tree
1379	# GSASIIpath.IPyBreak()
1380	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1381	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1382	return
1383	# Background page, deal with fixed background points
1384	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1385	return
1386	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1387	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1388	try:
1389	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1390	except TypeError:
1391	return
1392	# unit conversions
1393	xy = [event.xdata,event.ydata]
1394	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1395	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1396	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1397	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1398	if G2frame.plotStyle['sqrtPlot']:
1399	xy[1] = xy[1]**2
1400	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1401	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1402	break
1403	if mode == 'Add':
1404	backDict['FixedPoints'].append(xy)
1405	Plot = Page.figure.gca()
1406	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1407	Page.canvas.draw()
1408	return
1409	elif G2frame.itemPicked is not None: # end of drag in move
1410	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1411	G2frame.itemPicked = None
1412	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1413	return
1414
1415	if G2frame.itemPicked is None: return
1416	if str(DifLine[0]) == str(G2frame.itemPicked):
1417	data = G2frame.PatternTree.GetItemPyData(PickId)
1418	ypos = event.ydata
1419	Pattern[0]['delOffset'] = -ypos/Ymax
1420	G2frame.itemPicked = None
1421	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1422	return
1423	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1424	xpos = event.xdata
1425	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1426	lines = []
1427	for line in G2frame.Lines:
1428	lines.append(line.get_xdata()[0])
1429	try:
1430	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1431	except ValueError:
1432	lineNo = -1
1433	if lineNo in [0,1] or lineNo in exclLines:
1434	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1435	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1436	id = lineNo/2+1
1437	id2 = lineNo%2
1438	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1439	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1440	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1441	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1442	else:
1443	limits[id][id2] = xpos
1444	if id > 1 and limits[id][0] > limits[id][1]:
1445	limits[id].reverse()
1446	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1447	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1448	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1449	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1450	elif lineNo > 1:
1451	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1452	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1453	if event.button == 3:
1454	del peaks['peaks'][lineNo-2]
1455	else:
1456	if G2frame.plotStyle['qPlot']:
1457	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1458	elif G2frame.plotStyle['dPlot']:
1459	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1460	else:
1461	peaks['peaks'][lineNo-2][0] = xpos
1462	peaks['sigDict'] = {} #no longer valid
1463	G2pdG.UpdatePeakGrid(G2frame,peaks)
1464	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1465	lines = []
1466	for line in G2frame.Lines:
1467	lines.append(line.get_xdata()[0])
1468	try:
1469	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1470	except ValueError:
1471	lineNo = -1
1472	if lineNo in [0,1]:
1473	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1474	data = G2frame.PatternTree.GetItemPyData(LimitId)
1475	data[1][lineNo] = xpos
1476	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1477	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1478	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1479	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1480	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')
1481	# GSASIIpath.IPyBreak()
1482	if Id:
1483	Phases = G2frame.PatternTree.GetItemPyData(Id)
1484	pick = str(G2frame.itemPicked).split('(',1)[1][:-1]
1485	if 'line' not in pick: #avoid data points, etc.
1486	data = G2frame.PatternTree.GetItemPyData(PatternId)
1487	num = Phases.keys().index(pick)
1488	if num:
1489	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1490	else: #1st row of refl ticks
1491	data[0]['refOffset'] = event.ydata
1492	PlotPatterns(G2frame,plotType=plottype)
1493	G2frame.itemPicked = None
1494
1495	# beginning PlotPatterns execution
1496	try:
1497	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1498	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1499	Plot = Page.figure.gca() #get previous powder plot & get limits
1500	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1501	Page.figure.clf()
1502	Plot = Page.figure.gca() #get a fresh plot after clf()
1503	except ValueError:
1504	if plottype == 'SASD':
1505	G2frame.logPlot = True
1506	G2frame.ErrorBars = True
1507	newPlot = True
1508	G2frame.Cmax = 1.0
1509	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1510	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1511	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1512	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1513	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1514	Page.canvas.mpl_connect('pick_event', OnPick)
1515	Page.canvas.mpl_connect('button_release_event', OnRelease)
1516	Page.canvas.mpl_connect('button_press_event',OnPress)
1517	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1518	Page.SetFocus()
1519	G2frame.G2plotNB.status.DestroyChildren()
1520	if G2frame.Contour:
1521	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1522	'i: interpolation method','s: color scheme','c: contour off')
1523	else:
1524	if G2frame.logPlot:
1525	if 'PWDR' in plottype:
1526	if G2frame.SinglePlot:
1527	Page.Choice = (' key press','n: log(I) off',
1528	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1529	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1530	else:
1531	Page.Choice = (' key press','n: log(I) off',
1532	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1533	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1534	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1535	elif 'SASD' in plottype:
1536	if G2frame.SinglePlot:
1537	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1538	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1539	else:
1540	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1541	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1542	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1543	else:
1544	if 'PWDR' in plottype:
1545	if G2frame.SinglePlot:
1546	Page.Choice = (' key press',
1547	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1548	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1549	'w: toggle divide by sig','+: no selection')
1550	else:
1551	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1552	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1553	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1554	'w: toggle divide by sig','+: no selection')
1555	elif 'SASD' in plottype:
1556	if G2frame.SinglePlot:
1557	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1558	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1559	else:
1560	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1561	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1562	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1563	G2frame.cid = None
1564	Page.keyPress = OnPlotKeyPress
1565	PickId = G2frame.PickId
1566	PatternId = G2frame.PatternId
1567	colors=['b','g','r','c','m','k']
1568	Lines = []
1569	exclLines = []
1570	if G2frame.SinglePlot and PatternId:
1571	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1572	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1573	PlotList = [Pattern,]
1574	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1575	G2frame.PatternId, 'Instrument Parameters'))
1576	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1577	ParmList = [Parms,]
1578	SampleList = [Sample,]
1579	Title = Pattern[-1]
1580	else:
1581	Title = os.path.split(G2frame.GSASprojectfile)[1]
1582	PlotList = []
1583	ParmList = []
1584	SampleList = []
1585	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1586	while item:
1587	if plottype in G2frame.PatternTree.GetItemText(item):
1588	Pattern = G2frame.PatternTree.GetItemPyData(item)
1589	if len(Pattern) < 3: # put name on end if needed
1590	Pattern.append(G2frame.PatternTree.GetItemText(item))
1591	if 'Offset' not in Pattern[0]: #plot offset data
1592	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1593	PlotList.append(Pattern)
1594	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1595	item,'Instrument Parameters'))[0])
1596	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1597	item, 'Sample Parameters')))
1598	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1599	lenX = 0
1600	Ymax = None
1601	for Pattern in PlotList:
1602	xye = Pattern[1]
1603	if xye[1] is None: continue
1604	if Ymax is None: Ymax = max(xye[1])
1605	Ymax = max(Ymax,max(xye[1]))
1606	if Ymax is None: return # nothing to plot
1607	offsetX = Pattern[0]['Offset'][1]
1608	offsetY = Pattern[0]['Offset'][0]
1609	if G2frame.logPlot:
1610	Title = 'log('+Title+')'
1611	Plot.set_title(Title)
1612	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1613	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1614	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1615	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1616	else:
1617	if 'C' in ParmList[0]['Type'][0]:
1618	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1619	else:
1620	if G2frame.Contour:
1621	Plot.set_xlabel(r'Channel no.',fontsize=16)
1622	else:
1623	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1624	if G2frame.Weight:
1625	if 'PWDR' in plottype:
1626	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1627	elif 'SASD' in plottype:
1628	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1629	else:
1630	if 'C' in ParmList[0]['Type'][0]:
1631	if 'PWDR' in plottype:
1632	if G2frame.plotStyle['sqrtPlot']:
1633	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1634	else:
1635	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1636	elif 'SASD' in plottype:
1637	if G2frame.sqPlot:
1638	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1639	else:
1640	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1641	else:
1642	if G2frame.plotStyle['sqrtPlot']:
1643	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1644	else:
1645	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1646	if G2frame.Contour:
1647	ContourZ = []
1648	ContourY = []
1649	Nseq = 0
1650	for N,Pattern in enumerate(PlotList):
1651	Parms = ParmList[N]
1652	Sample = SampleList[N]
1653	if 'C' in Parms['Type'][0]:
1654	wave = G2mth.getWave(Parms)
1655	else:
1656	difC = Parms['difC'][1]
1657	ifpicked = False
1658	LimitId = 0
1659	if Pattern[1] is None: continue # skip over uncomputed simulations
1660	xye = ma.array(ma.getdata(Pattern[1]))
1661	Zero = Parms.get('Zero',[0.,0.])[1]
1662	if PickId:
1663	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1664	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1665	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1666	excls = limits[2:]
1667	for excl in excls:
1668	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1669	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1670	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1671	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1672	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1673	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1674	X = G2lat.Pos2dsp(Parms,xye[0])
1675	else:
1676	X = xye[0]
1677	if not lenX:
1678	lenX = len(X)
1679	if 'PWDR' in plottype:
1680	if G2frame.plotStyle['sqrtPlot']:
1681	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1682	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1683	np.seterr(invalid=olderr['invalid'])
1684	else:
1685	Y = xye[1]+offsetYNYmax/100.0
1686	elif 'SASD' in plottype:
1687	B = xye[5]
1688	if G2frame.sqPlot:
1689	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1690	else:
1691	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1692	if LimitId and ifpicked:
1693	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1694	lims = limits[1]
1695	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1696	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1697	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1698	lims = G2lat.Pos2dsp(Parms,lims)
1699	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1700	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1701	for i,item in enumerate(limits[2:]):
1702	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1703	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1704	exclLines += [2i+2,2i+3]
1705	if G2frame.Contour:
1706	if lenX == len(X):
1707	ContourY.append(N)
1708	ContourZ.append(Y)
1709	if 'C' in ParmList[0]['Type'][0]:
1710	ContourX = X
1711	else: #'T'OF
1712	ContourX = range(lenX)
1713	Nseq += 1
1714	Plot.set_ylabel('Data sequence',fontsize=12)
1715	else:
1716	if 'SASD' in plottype and G2frame.logPlot:
1717	X = (1.01)(offsetXN)
1718	else:
1719	X += offsetX.005N
1720	Xum = ma.getdata(X)
1721	DifLine = ['']
1722	if ifpicked:
1723	if G2frame.plotStyle['sqrtPlot']:
1724	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1725	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1726	np.seterr(invalid=olderr['invalid'])
1727	else:
1728	Z = xye[3]+offsetYNYmax/100.0
1729	if 'PWDR' in plottype:
1730	if G2frame.plotStyle['sqrtPlot']:
1731	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1732	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1733	np.seterr(invalid=olderr['invalid'])
1734	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1735	else:
1736	W = xye[4]+offsetYNYmax/100.0
1737	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1738	elif 'SASD' in plottype:
1739	if G2frame.sqPlot:
1740	W = xye[4]X*4
1741	Z = xye[3]X*4
1742	B = BX*4
1743	else:
1744	W = xye[4]
1745	if G2frame.SubBack:
1746	YB = Y-B
1747	ZB = Z
1748	else:
1749	YB = Y
1750	ZB = Z+B
1751	Plot.set_yscale("log",nonposy='mask')
1752	if np.any(W>0.):
1753	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1754	else:
1755	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1756	if G2frame.logPlot:
1757	if 'PWDR' in plottype:
1758	Plot.set_yscale("log",nonposy='mask')
1759	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1760	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1761	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1762	elif 'SASD' in plottype:
1763	Plot.set_xscale("log",nonposx='mask')
1764	Ibeg = np.searchsorted(X,limits[1][0])
1765	Ifin = np.searchsorted(X,limits[1][1])
1766	if G2frame.Weight:
1767	Plot.set_yscale("linear")
1768	DS = (YB-ZB)*np.sqrt(xye[2])
1769	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1770	Plot.axhline(0.,color=wx.BLACK)
1771	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1772	else:
1773	Plot.set_yscale("log",nonposy='mask')
1774	if G2frame.ErrorBars:
1775	if G2frame.sqPlot:
1776	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1777	ecolor=colors[N%6],picker=3.,clip_on=False)
1778	else:
1779	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1780	ecolor=colors[N%6],picker=3.,clip_on=False)
1781	else:
1782	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1783	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1784	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1785	elif G2frame.Weight and 'PWDR' in plottype:
1786	DY = xye[1]*np.sqrt(xye[2])
1787	Ymax = max(DY)
1788	DZ = xye[3]*np.sqrt(xye[2])
1789	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1790	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1791	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1792	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1793	Plot.axhline(0.,color=wx.BLACK)
1794	else:
1795	if G2frame.SubBack:
1796	if 'PWDR' in plottype:
1797	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1798	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1799	else:
1800	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1801	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1802	else:
1803	if 'PWDR' in plottype:
1804	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1805	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1806	else:
1807	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1808	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1809	if 'PWDR' in plottype:
1810	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1811	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1812	Plot.axhline(0.,color=wx.BLACK)
1813	Page.canvas.SetToolTipString('')
1814	if PickId:
1815	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1816	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1817	Page.canvas.SetToolTipString(tip)
1818	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1819	for item in data['peaks']:
1820	if G2frame.plotStyle['qPlot']:
1821	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1822	elif G2frame.plotStyle['dPlot']:
1823	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1824	else:
1825	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1826	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1827	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1828	Page.canvas.SetToolTipString(tip)
1829	data = G2frame.LimitsTable.GetData()
1830
1831	else: #not picked
1832	if G2frame.logPlot:
1833	if 'PWDR' in plottype:
1834	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1835	elif 'SASD' in plottype:
1836	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1837	else:
1838	if 'PWDR' in plottype:
1839	Plot.plot(X,Y,colors[N%6],picker=False)
1840	elif 'SASD' in plottype:
1841	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1842	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1843
1844	if G2frame.logPlot and 'PWDR' in plottype:
1845	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1846	if PickId and not G2frame.Contour:
1847	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1848	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1849	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1850	if not len(peaks): return # are there any peaks?
1851	for peak in peaks[0]:
1852	if peak[2]:
1853	if G2frame.plotStyle['qPlot']:
1854	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1855	if G2frame.plotStyle['dPlot']:
1856	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1857	else:
1858	Plot.axvline(peak[0],color='b')
1859	for hkl in G2frame.HKL:
1860	clr = 'r'
1861	if len(hkl) > 6 and hkl[3]:
1862	clr = 'g'
1863	if G2frame.plotStyle['qPlot']:
1864	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1865	if G2frame.plotStyle['dPlot']:
1866	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1867	else:
1868	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1869	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1870	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1871	refColors=['b','r','c','g','m','k']
1872	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1873	for pId,phase in enumerate(Phases):
1874	if 'list' in str(type(Phases[phase])):
1875	continue
1876	peaks = Phases[phase].get('RefList',[])
1877	if not len(peaks):
1878	continue
1879	if Phases[phase].get('Super',False):
1880	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1881	else:
1882	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1883	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1884	if G2frame.plotStyle['qPlot']:
1885	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1886	elif G2frame.plotStyle['dPlot']:
1887	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1888	else:
1889	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1890	if len(Phases):
1891	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1892	if handles:
1893	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1894
1895	if G2frame.Contour:
1896	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1897	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1898	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1899	Page.figure.colorbar(Img)
1900	else:
1901	G2frame.Lines = Lines
1902	if PickId and G2frame.PatternTree.GetItemText(PickId) == 'Background':
1903	# plot fixed background points
1904	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1905	try:
1906	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1907	except TypeError:
1908	Parms = None
1909	for x,y in backDict.get('FixedPoints',[]):
1910	# "normal" intensity modes only!
1911	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1912	break
1913	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1914	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1915	elif G2frame.plotStyle['sqrtPlot']:
1916	y = math.sqrt(y)
1917	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1918	if Parms:
1919	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1920	else:
1921	break
1922	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1923	if Parms:
1924	x = G2lat.Dsp2pos(Parms,x)
1925	else:
1926	break
1927	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1928	if not newPlot:
1929	# this restores previous plot limits (but I'm not sure why there are two .push_current calls)
1930	Page.toolbar.push_current()
1931	if G2frame.Contour: # for contour plots expand y-axis to include all histograms
1932	G2frame.xylim = (G2frame.xylim[0], (0.,len(PlotList)-1.))
1933	Plot.set_xlim(G2frame.xylim[0])
1934	Plot.set_ylim(G2frame.xylim[1])
1935	# xylim = []
1936	Page.toolbar.push_current()
1937	Page.toolbar.draw()
1938	else:
1939	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1940	Page.canvas.draw()
1941	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1942	# and sqrt(-ve) in np.where usage
1943	# G2frame.Pwdr = True
1944
1945	################################################################################
1946	##### PlotDeltSig
1947	################################################################################
1948
1949	def PlotDeltSig(G2frame,kind):
1950	'needs a doc string'
1951	try:
1952	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1953	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1954	Page.figure.clf()
1955	Plot = Page.figure.gca() #get a fresh plot after clf()
1956	except ValueError:
1957	newPlot = True
1958	G2frame.Cmax = 1.0
1959	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1960	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1961	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1962	Page.Choice = None
1963	PatternId = G2frame.PatternId
1964	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1965	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1966	wtFactor = Pattern[0]['wtFactor']
1967	if kind == 'PWDR':
1968	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1969	xye = np.array(Pattern[1])
1970	xmin = np.searchsorted(xye[0],limits[0])
1971	xmax = np.searchsorted(xye[0],limits[1])
1972	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1973	elif kind == 'HKLF':
1974	refl = Pattern[1]['RefList']
1975	im = 0
1976	if Pattern[1]['Super']:
1977	im = 1
1978	DS = []
1979	for ref in refl:
1980	if ref[6+im] > 0.:
1981	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1982	Page.SetFocus()
1983	G2frame.G2plotNB.status.DestroyChildren()
1984	DS.sort()
1985	EDS = np.zeros_like(DS)
1986	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1987	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1988	T = np.sqrt(np.log(1.0/DX**2))
1989	top = 2.515517+0.802853T+0.010328T**2
1990	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1991	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1992	low1 = np.searchsorted(EDS,-1.)
1993	hi1 = np.searchsorted(EDS,1.)
1994	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1995	frac = 100.*(hi1-low1)/len(DS)
1996	G2frame.G2plotNB.status.SetStatusText( \
1997	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1998	Plot.set_title('Normal probability for '+Pattern[-1])
1999	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
2000	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
2001	Plot.plot(EDS,DS,'r+',label='result')
2002	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
2003	Plot.legend(loc='upper left')
2004	np.seterr(invalid='warn')
2005	Page.canvas.draw()
2006
2007	################################################################################
2008	##### PlotISFG
2009	################################################################################
2010
2011	def PlotISFG(G2frame,newPlot=False,type=''):
2012	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
2013	or multiple plots with waterfall and contour plots as options
2014	'''
2015	if not type:
2016	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
2017	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
2018	return
2019	superMinusOne = unichr(0xaf)+unichr(0xb9)
2020
2021	def OnPlotKeyPress(event):
2022	newPlot = False
2023	if event.key == 'u':
2024	if G2frame.Contour:
2025	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
2026	elif Pattern[0]['Offset'][0] < 100.:
2027	Pattern[0]['Offset'][0] += 1.
2028	elif event.key == 'd':
2029	if G2frame.Contour:
2030	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
2031	elif Pattern[0]['Offset'][0] > 0.:
2032	Pattern[0]['Offset'][0] -= 1.
2033	elif event.key == 'l':
2034	Pattern[0]['Offset'][1] -= 1.
2035	elif event.key == 'r':
2036	Pattern[0]['Offset'][1] += 1.
2037	elif event.key == 'o':
2038	Pattern[0]['Offset'] = [0,0]
2039	elif event.key == 'c':
2040	newPlot = True
2041	G2frame.Contour = not G2frame.Contour
2042	if not G2frame.Contour:
2043	G2frame.SinglePlot = False
2044	Pattern[0]['Offset'] = [0.,0.]
2045	elif event.key == 's':
2046	if G2frame.Contour:
2047	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2048	choice.sort()
2049	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2050	if dlg.ShowModal() == wx.ID_OK:
2051	sel = dlg.GetSelection()
2052	G2frame.ContourColor = choice[sel]
2053	else:
2054	G2frame.ContourColor = 'Paired'
2055	dlg.Destroy()
2056	else:
2057	G2frame.SinglePlot = not G2frame.SinglePlot
2058	elif event.key == 'i': #for smoothing contour plot
2059	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
2060	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
2061	'mitchell','sinc','lanczos']
2062	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
2063	if dlg.ShowModal() == wx.ID_OK:
2064	sel = dlg.GetSelection()
2065	G2frame.Interpolate = choice[sel]
2066	else:
2067	G2frame.Interpolate = 'nearest'
2068	dlg.Destroy()
2069	elif event.key == 't' and not G2frame.Contour:
2070	G2frame.Legend = not G2frame.Legend
2071	PlotISFG(G2frame,newPlot=newPlot,type=type)
2072
2073	def OnKeyBox(event):
2074	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
2075	event.key = cb.GetValue()[0]
2076	cb.SetValue(' key press')
2077	wx.CallAfter(OnPlotKeyPress,event)
2078	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2079
2080	def OnMotion(event):
2081	xpos = event.xdata
2082	if xpos: #avoid out of frame mouse position
2083	ypos = event.ydata
2084	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2085	try:
2086	if G2frame.Contour:
2087	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2088	else:
2089	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2090	except TypeError:
2091	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2092
2093	xylim = []
2094	try:
2095	plotNum = G2frame.G2plotNB.plotList.index(type)
2096	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2097	if not newPlot:
2098	Plot = Page.figure.gca() #get previous plot & get limits
2099	xylim = Plot.get_xlim(),Plot.get_ylim()
2100	Page.figure.clf()
2101	Plot = Page.figure.gca()
2102	except ValueError:
2103	newPlot = True
2104	G2frame.Cmax = 1.0
2105	Plot = G2frame.G2plotNB.addMpl(type).gca()
2106	plotNum = G2frame.G2plotNB.plotList.index(type)
2107	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2108	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2109	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2110
2111	Page.SetFocus()
2112	G2frame.G2plotNB.status.DestroyChildren()
2113	if G2frame.Contour:
2114	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2115	'i: interpolation method','s: color scheme','c: contour off')
2116	else:
2117	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2118	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2119	Page.keyPress = OnPlotKeyPress
2120	PatternId = G2frame.PatternId
2121	PickId = G2frame.PickId
2122	Plot.set_title(type)
2123	if type == 'G(R)':
2124	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2125	else:
2126	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2127	Plot.set_ylabel(r''+type,fontsize=14)
2128	colors=['b','g','r','c','m','k']
2129	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2130	Pattern = []
2131	if G2frame.SinglePlot:
2132	name = G2frame.PatternTree.GetItemText(PatternId)
2133	name = type+name[4:]
2134	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2135	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2136	if Pattern:
2137	Pattern.append(name)
2138	PlotList = [Pattern,]
2139	else:
2140	PlotList = []
2141	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2142	while item:
2143	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2144	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2145	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2146	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2147	if Pattern:
2148	Pattern.append(name)
2149	PlotList.append(Pattern)
2150	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2151	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2152	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2153	Xb = [0.,10.]
2154	Yb = [0.,-40.np.pinumbDen]
2155	Ymax = 0.01
2156	lenX = 0
2157	for Pattern in PlotList:
2158	try:
2159	xye = Pattern[1]
2160	except IndexError:
2161	return
2162	Ymax = max(Ymax,max(xye[1]))
2163	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2164	if G2frame.Contour:
2165	ContourZ = []
2166	ContourY = []
2167	Nseq = 0
2168	for N,Pattern in enumerate(PlotList):
2169	xye = Pattern[1]
2170	if PickId:
2171	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2172	X = xye[0]
2173	if not lenX:
2174	lenX = len(X)
2175	Y = xye[1]+offset*N
2176	if G2frame.Contour:
2177	if lenX == len(X):
2178	ContourY.append(N)
2179	ContourZ.append(Y)
2180	ContourX = X
2181	Nseq += 1
2182	Plot.set_ylabel('Data sequence',fontsize=12)
2183	else:
2184	X = xye[0]+Pattern[0]['Offset'][1].005N
2185	if ifpicked:
2186	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2187	Page.canvas.SetToolTipString('')
2188	else:
2189	if G2frame.Legend:
2190	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2191	else:
2192	Plot.plot(X,Y,colors[N%6],picker=False)
2193	if type == 'G(R)':
2194	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2195	elif type == 'F(Q)':
2196	Plot.axhline(0.,color=wx.BLACK)
2197	elif type == 'S(Q)':
2198	Plot.axhline(1.,color=wx.BLACK)
2199	if G2frame.Contour:
2200	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2201	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2202	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2203	Page.figure.colorbar(Img)
2204	elif G2frame.Legend:
2205	Plot.legend(loc='best')
2206	if not newPlot:
2207	Page.toolbar.push_current()
2208	Plot.set_xlim(xylim[0])
2209	Plot.set_ylim(xylim[1])
2210	xylim = []
2211	Page.toolbar.push_current()
2212	Page.toolbar.draw()
2213	else:
2214	Page.canvas.draw()
2215
2216	################################################################################
2217	##### PlotCalib
2218	################################################################################
2219
2220	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2221	'''plot of CW or TOF peak calibration
2222	'''
2223	def OnMotion(event):
2224	xpos = event.xdata
2225	if xpos: #avoid out of frame mouse position
2226	ypos = event.ydata
2227	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2228	try:
2229	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2230	except TypeError:
2231	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2232	found = []
2233	wid = 1
2234	view = Page.toolbar._views.forward()
2235	if view:
2236	view = view[0][:2]
2237	wid = view[1]-view[0]
2238	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2239	if len(found):
2240	pos = found[0][1]
2241	if 'C' in Inst['Type'][0]:
2242	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2243	else:
2244	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2245	else:
2246	Page.canvas.SetToolTipString('')
2247
2248	Title = 'Position calibration'
2249	try:
2250	plotNum = G2frame.G2plotNB.plotList.index(Title)
2251	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2252	if not newPlot:
2253	Plot = Page.figure.gca()
2254	xylim = Plot.get_xlim(),Plot.get_ylim()
2255	Page.figure.clf()
2256	Plot = Page.figure.gca()
2257	except ValueError:
2258	newPlot = True
2259	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2260	plotNum = G2frame.G2plotNB.plotList.index(Title)
2261	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2262	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2263
2264	Page.Choice = None
2265	Page.SetFocus()
2266	G2frame.G2plotNB.status.DestroyChildren()
2267	Plot.set_title(Title)
2268	Plot.set_xlabel(r'd-spacing',fontsize=14)
2269	if 'C' in Inst['Type'][0]:
2270	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2271	else:
2272	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2273	for ixy,xyw in enumerate(XY):
2274	if len(xyw) > 2:
2275	X,Y,W = xyw
2276	else:
2277	X,Y = xyw
2278	W = 0.
2279	Yc = G2lat.Dsp2pos(Inst,X)
2280	if 'C' in Inst['Type'][0]:
2281	Y = Y-Yc
2282	E = Sigs[ixy]
2283	bin = W/2.
2284	else:
2285	Y = (Y-Yc)/Yc
2286	E = Sigs[ixy]/Yc
2287	bin = W/(2.*Yc)
2288	if E:
2289	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2290	if ixy:
2291	Plot.plot(X,Y,'kx',picker=3)
2292	else:
2293	Plot.plot(X,Y,'kx',label='peak')
2294	if W:
2295	if ixy:
2296	Plot.plot(X,bin,'b+')
2297	else:
2298	Plot.plot(X,bin,'b+',label='bin width')
2299	Plot.plot(X,-bin,'b+')
2300	Plot.axhline(0.,color='r',linestyle='--')
2301	Plot.legend(loc='best')
2302	if not newPlot:
2303	Page.toolbar.push_current()
2304	Plot.set_xlim(xylim[0])
2305	Plot.set_ylim(xylim[1])
2306	# xylim = []
2307	Page.toolbar.push_current()
2308	Page.toolbar.draw()
2309	else:
2310	Page.canvas.draw()
2311
2312	################################################################################
2313	##### PlotXY
2314	################################################################################
2315
2316	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2317	'''simple plot of xy data, used for diagnostic purposes
2318	'''
2319	def OnMotion(event):
2320	xpos = event.xdata
2321	if xpos: #avoid out of frame mouse position
2322	ypos = event.ydata
2323	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2324	try:
2325	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2326	except TypeError:
2327	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2328
2329	try:
2330	plotNum = G2frame.G2plotNB.plotList.index(Title)
2331	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2332	if not newPlot:
2333	Plot = Page.figure.gca()
2334	xylim = Plot.get_xlim(),Plot.get_ylim()
2335	Page.figure.clf()
2336	Plot = Page.figure.gca()
2337	except ValueError:
2338	newPlot = True
2339	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2340	plotNum = G2frame.G2plotNB.plotList.index(Title)
2341	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2342	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2343
2344	Page.Choice = None
2345	Page.SetFocus()
2346	G2frame.G2plotNB.status.DestroyChildren()
2347	Plot.set_title(Title)
2348	if labelX:
2349	Plot.set_xlabel(r''+labelX,fontsize=14)
2350	else:
2351	Plot.set_xlabel(r'X',fontsize=14)
2352	if labelY:
2353	Plot.set_ylabel(r''+labelY,fontsize=14)
2354	else:
2355	Plot.set_ylabel(r'Y',fontsize=14)
2356	colors=['b','g','r','c','m','k']
2357	for ixy,xy in enumerate(XY):
2358	X,Y = xy
2359	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2360	if len(XY2):
2361	for ixy,xy in enumerate(XY2):
2362	X,Y = xy
2363	Plot.plot(X,Y,colors[ixy%6],picker=False)
2364	if not newPlot:
2365	Page.toolbar.push_current()
2366	Plot.set_xlim(xylim[0])
2367	Plot.set_ylim(xylim[1])
2368	xylim = []
2369	Page.toolbar.push_current()
2370	Page.toolbar.draw()
2371	else:
2372	Page.canvas.draw()
2373
2374	def PlotXYZ(G2frame,XY,Z,labelX=None,labelY=None,newPlot=False,Title=''):
2375	'''simple contour plot of xyz data, used for diagnostic purposes
2376	'''
2377	def OnMotion(event):
2378	xpos = event.xdata
2379	if xpos: #avoid out of frame mouse position
2380	ypos = event.ydata
2381	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2382	ix = int(Nxy[0]*(xpos-Xmin)+0.5)
2383	iy = int(Nxy[1]*(ypos-Ymin)+0.5)
2384	try:
2385	G2frame.G2plotNB.status.SetStatusText('%s =%9.3f %s =%9.3f val =%9.3f'% \
2386	(labelX,xpos,labelY,ypos,Z[ix,iy]),1)
2387	except TypeError:
2388	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2389
2390	try:
2391	plotNum = G2frame.G2plotNB.plotList.index(Title)
2392	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2393	if not newPlot:
2394	Plot = Page.figure.gca()
2395	xylim = Plot.get_xlim(),Plot.get_ylim()
2396	Page.figure.clf()
2397	Plot = Page.figure.gca()
2398	except ValueError:
2399	newPlot = True
2400	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2401	plotNum = G2frame.G2plotNB.plotList.index(Title)
2402	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2403	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2404
2405	Page.Choice = None
2406	Page.SetFocus()
2407	G2frame.G2plotNB.status.DestroyChildren()
2408	Nxy = Z.shape
2409	Xmin = np.min(XY[0])
2410	Xmax = np.max(XY[0])
2411	Ymin = np.min(XY.T[0])
2412	Ymax = np.max(XY.T[0])
2413	Plot.set_title(Title)
2414	if labelX:
2415	Plot.set_xlabel(r''+labelX,fontsize=14)
2416	else:
2417	Plot.set_xlabel(r'X',fontsize=14)
2418	if labelY:
2419	Plot.set_ylabel(r''+labelY,fontsize=14)
2420	else:
2421	Plot.set_ylabel(r'Y',fontsize=14)
2422	Img = Plot.imshow(Z.T,cmap='Paired',interpolation='nearest',origin='lower', \
2423	aspect='auto',extent=[Xmin,Xmax,Ymin,Ymax])
2424	Page.figure.colorbar(Img)
2425	if not newPlot:
2426	Page.toolbar.push_current()
2427	Plot.set_xlim(xylim[0])
2428	Plot.set_ylim(xylim[1])
2429	xylim = []
2430	Page.toolbar.push_current()
2431	Page.toolbar.draw()
2432	else:
2433	Page.canvas.draw()
2434
2435	################################################################################
2436	##### PlotStrain
2437	################################################################################
2438
2439	def PlotStrain(G2frame,data,newPlot=False):
2440	'''plot of strain data, used for diagnostic purposes
2441	'''
2442	def OnMotion(event):
2443	xpos = event.xdata
2444	if xpos: #avoid out of frame mouse position
2445	ypos = event.ydata
2446	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2447	try:
2448	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2449	except TypeError:
2450	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2451
2452	try:
2453	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2454	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2455	if not newPlot:
2456	Plot = Page.figure.gca()
2457	xylim = Plot.get_xlim(),Plot.get_ylim()
2458	Page.figure.clf()
2459	Plot = Page.figure.gca()
2460	except ValueError:
2461	newPlot = True
2462	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2463	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2464	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2465	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2466
2467	Page.Choice = None
2468	Page.SetFocus()
2469	G2frame.G2plotNB.status.DestroyChildren()
2470	Plot.set_title('Strain')
2471	Plot.set_ylabel(r'd-spacing',fontsize=14)
2472	Plot.set_xlabel(r'Azimuth',fontsize=14)
2473	colors=['b','g','r','c','m','k']
2474	for N,item in enumerate(data['d-zero']):
2475	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2476	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2477	Y,X = np.array(item['ImtaCalc'])
2478	Plot.plot(X,Y,colors[N%6],picker=False)
2479	if not newPlot:
2480	Page.toolbar.push_current()
2481	Plot.set_xlim(xylim[0])
2482	Plot.set_ylim(xylim[1])
2483	xylim = []
2484	Page.toolbar.push_current()
2485	Page.toolbar.draw()
2486	else:
2487	Page.canvas.draw()
2488
2489	################################################################################
2490	##### PlotSASDSizeDist
2491	################################################################################
2492
2493	def PlotSASDSizeDist(G2frame):
2494
2495	def OnPageChanged(event):
2496	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2497	if 'Powder' in PlotText:
2498	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2499	elif 'Size' in PlotText:
2500	PlotSASDSizeDist(G2frame)
2501
2502	def OnMotion(event):
2503	xpos = event.xdata
2504	if xpos: #avoid out of frame mouse position
2505	ypos = event.ydata
2506	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2507	try:
2508	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2509	except TypeError:
2510	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2511
2512	try:
2513	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2514	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2515	Page.figure.clf()
2516	Plot = Page.figure.gca() #get a fresh plot after clf()
2517	except ValueError:
2518	newPlot = True
2519	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2520	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2521	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2522	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2523	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2524	Page.Choice = None
2525	Page.SetFocus()
2526	PatternId = G2frame.PatternId
2527	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2528	Bins,Dbins,BinMag = data['Size']['Distribution']
2529	Plot.set_title('Size Distribution')
2530	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2531	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2532	if data['Size']['logBins']:
2533	Plot.set_xscale("log",nonposy='mask')
2534	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2535	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2536	if 'Size Calc' in data:
2537	Rbins,Dist = data['Size Calc']
2538	for i in range(len(Rbins)):
2539	if len(Rbins[i]):
2540	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2541	Page.canvas.draw()
2542
2543	################################################################################
2544	##### PlotPowderLines
2545	################################################################################
2546
2547	def PlotPowderLines(G2frame):
2548	''' plotting of powder lines (i.e. no powder pattern) as sticks
2549	'''
2550
2551	def OnMotion(event):
2552	xpos = event.xdata
2553	if xpos: #avoid out of frame mouse position
2554	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2555	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2556	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2557	found = []
2558	if len(G2frame.HKL):
2559	view = Page.toolbar._views.forward()[0][:2]
2560	wid = view[1]-view[0]
2561	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2562	if len(found):
2563	h,k,l = found[0][:3]
2564	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2565	else:
2566	Page.canvas.SetToolTipString('')
2567
2568	try:
2569	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2570	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2571	Page.figure.clf()
2572	Plot = Page.figure.gca()
2573	except ValueError:
2574	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2575	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2576	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2577	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2578
2579	Page.Choice = None
2580	Page.SetFocus()
2581	Plot.set_title('Powder Pattern Lines')
2582	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2583	PickId = G2frame.PickId
2584	PatternId = G2frame.PatternId
2585	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2586	for peak in peaks:
2587	Plot.axvline(peak[0],color='b')
2588	for hkl in G2frame.HKL:
2589	Plot.axvline(hkl[-2],color='r',dashes=(5,5))
2590	xmin = peaks[0][0]
2591	xmax = peaks[-1][0]
2592	delt = xmax-xmin
2593	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2594	Plot.set_xlim(xlim)
2595	Page.canvas.draw()
2596	Page.toolbar.push_current()
2597
2598	################################################################################
2599	##### PlotPeakWidths
2600	################################################################################
2601
2602	def PlotPeakWidths(G2frame):
2603	''' Plotting of instrument broadening terms as function of 2-theta
2604	Seen when "Instrument Parameters" chosen from powder pattern data tree
2605	'''
2606	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2607	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2608	# gamFW = lambda s,g: np.exp(np.log(s*5+2.69269s*4g+2.42843s3g*2+4.47163s*2g*3+0.07842sg4+g*5)/5.)
2609	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2610	PatternId = G2frame.PatternId
2611	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2612	if limitID:
2613	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2614	else:
2615	return
2616	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2617	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2618	if 'PKS' in Parms['Type'][0]:
2619	return
2620	elif 'T' in Parms['Type'][0]:
2621	difC = Parms['difC'][0]
2622	else:
2623	lam = G2mth.getWave(Parms)
2624	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2625	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2626	except TypeError:
2627	print "Your peak list needs reformatting...",
2628	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2629	G2frame.PatternTree.SelectItem(item)
2630	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2631	G2frame.PatternTree.SelectItem(item)
2632	print "done"
2633	return
2634	try:
2635	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2636	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2637	Page.figure.clf()
2638	Plot = Page.figure.gca()
2639	except ValueError:
2640	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2641	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2642	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2643	Page.Choice = None
2644	Page.SetFocus()
2645
2646	Page.canvas.SetToolTipString('')
2647	colors=['b','g','r','c','m','k']
2648	X = []
2649	Y = []
2650	Z = []
2651	W = []
2652	if 'C' in Parms['Type'][0]:
2653	Plot.set_title('Instrument and sample peak widths')
2654	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2655	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2656	try:
2657	Xmin,Xmax = limits[1]
2658	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2659	Q = 4.np.pinpsind(X/2.)/lam
2660	Z = np.ones_like(X)
2661	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2662	s = 1.17741np.sqrt(data[4])np.pi/18000.
2663	g = data[6]*np.pi/18000.
2664	G = G2pwd.getgamFW(g,s)
2665	Y = s/nptand(X/2.)
2666	Z = g/nptand(X/2.)
2667	W = G/nptand(X/2.)
2668	Plot.plot(Q,Y,color='r',label='Gaussian')
2669	Plot.plot(Q,Z,color='g',label='Lorentzian')
2670	Plot.plot(Q,W,color='b',label='G+L')
2671
2672	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2673	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2674	gf = fit[6]*np.pi/18000.
2675	Gf = G2pwd.getgamFW(gf,sf)
2676	Yf = sf/nptand(X/2.)
2677	Zf = gf/nptand(X/2.)
2678	Wf = Gf/nptand(X/2.)
2679	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2680	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2681	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2682
2683	X = []
2684	Y = []
2685	Z = []
2686	W = []
2687	V = []
2688	for peak in peaks:
2689	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2690	try:
2691	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2692	except ValueError:
2693	s = 0.01
2694	g = peak[6]*math.pi/18000.
2695	G = G2pwd.getgamFW(g,s)
2696	Y.append(s/tand(peak[0]/2.))
2697	Z.append(g/tand(peak[0]/2.))
2698	W.append(G/tand(peak[0]/2.))
2699	if len(peaks):
2700	Plot.plot(X,Y,'+',color='r',label='G peak')
2701	Plot.plot(X,Z,'+',color='g',label='L peak')
2702	Plot.plot(X,W,'+',color='b',label='G+L peak')
2703	Plot.legend(loc='best')
2704	Page.canvas.draw()
2705	except ValueError:
2706	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2707	'%.3f'%(2*theta)
2708	G2frame.G2plotNB.Delete('Peak Widths')
2709	else: #'T'OF
2710	Plot.set_title('Instrument and sample peak coefficients')
2711	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2712	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2713	Xmin,Xmax = limits[1]
2714	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2715	Z = np.ones_like(T)
2716	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2717	ds = T/difC
2718	Q = 2.*np.pi/ds
2719	A = data[4]
2720	B = data[6]
2721	S = 1.17741*np.sqrt(data[8])/T
2722	G = data[10]/T
2723	Plot.plot(Q,A,color='r',label='Alpha')
2724	Plot.plot(Q,B,color='g',label='Beta')
2725	Plot.plot(Q,S,color='b',label='Gaussian')
2726	Plot.plot(Q,G,color='m',label='Lorentzian')
2727
2728	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2729	ds = T/difC
2730	Q = 2.*np.pi/ds
2731	Af = fit[4]
2732	Bf = fit[6]
2733	Sf = 1.17741*np.sqrt(fit[8])/T
2734	Gf = fit[10]/T
2735	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2736	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2737	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2738	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2739
2740	T = []
2741	A = []
2742	B = []
2743	S = []
2744	G = []
2745	W = []
2746	Q = []
2747	V = []
2748	for peak in peaks:
2749	T.append(peak[0])
2750	A.append(peak[4])
2751	B.append(peak[6])
2752	Q.append(2.np.pidifC/peak[0])
2753	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2754	G.append(peak[10]/peak[0])
2755
2756
2757	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2758	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2759	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2760	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2761	Plot.legend(loc='best')
2762	Page.canvas.draw()
2763
2764
2765	################################################################################
2766	##### PlotSizeStrainPO
2767	################################################################################
2768
2769	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2770	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2771	'''
2772
2773	PatternId = G2frame.PatternId
2774	generalData = data['General']
2775	SGData = generalData['SGData']
2776	SGLaue = SGData['SGLaue']
2777	if Start: #initialize the spherical harmonics qlmn arrays
2778	ptx.pyqlmninit()
2779	Start = False
2780	# MuStrKeys = G2spc.MustrainNames(SGData)
2781	cell = generalData['Cell'][1:]
2782	A,B = G2lat.cell2AB(cell[:6])
2783	Vol = cell[6]
2784	useList = data['Histograms']
2785	phase = generalData['Name']
2786	plotType = generalData['Data plot type']
2787	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2788	for ptype in plotDict:
2789	G2frame.G2plotNB.Delete(ptype)
2790	if plotType in ['None'] or not useList:
2791	return
2792	if hist == '':
2793	hist = useList.keys()[0]
2794	numPlots = len(useList)
2795
2796	try:
2797	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2798	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2799	Page.figure.clf()
2800	Plot = Page.figure.gca()
2801	if not Page.IsShown():
2802	Page.Show()
2803	except ValueError:
2804	if plotType in ['Mustrain','Size']:
2805	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2806	else:
2807	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2808	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2809	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2810	Page.Choice = None
2811	G2frame.G2plotNB.status.SetStatusText('',1)
2812
2813	PHI = np.linspace(0.,360.,30,True)
2814	PSI = np.linspace(0.,180.,30,True)
2815	X = np.outer(npsind(PHI),npsind(PSI))
2816	Y = np.outer(npcosd(PHI),npsind(PSI))
2817	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2818	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2819	coeff = useList[hist][plotDict[plotType]]
2820	except KeyError:
2821	return
2822	if plotType in ['Mustrain','Size']:
2823	if coeff[0] == 'isotropic':
2824	X *= coeff[1][0]
2825	Y *= coeff[1][0]
2826	Z *= coeff[1][0]
2827	elif coeff[0] == 'uniaxial':
2828
2829	def uniaxCalc(xyz,iso,aniso,axes):
2830	Z = np.array(axes)
2831	cp = abs(np.dot(xyz,Z))
2832	sp = np.sqrt(1.-cp**2)
2833	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2834	return R*xyz
2835
2836	iso,aniso = coeff[1][:2]
2837	axes = np.inner(A,np.array(coeff[3]))
2838	axes /= nl.norm(axes)
2839	Shkl = np.array(coeff[1])
2840	XYZ = np.dstack((X,Y,Z))
2841	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2842	X,Y,Z = np.dsplit(XYZ,3)
2843	X = X[:,:,0]
2844	Y = Y[:,:,0]
2845	Z = Z[:,:,0]
2846
2847	elif coeff[0] == 'ellipsoidal':
2848
2849	def ellipseCalc(xyz,E,R):
2850	XYZ = xyz*E.T
2851	return np.inner(XYZ.T,R)
2852
2853	S6 = coeff[4]
2854	Sij = G2lat.U6toUij(S6)
2855	E,R = nl.eigh(Sij)
2856	XYZ = np.dstack((X,Y,Z))
2857	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2858	X,Y,Z = np.dsplit(XYZ,3)
2859	X = X[:,:,0]
2860	Y = Y[:,:,0]
2861	Z = Z[:,:,0]
2862
2863	elif coeff[0] == 'generalized':
2864
2865	def genMustrain(xyz,SGData,A,Shkl):
2866	uvw = np.inner(A.T,xyz)
2867	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2868	Sum = np.sum(np.multiply(Shkl,Strm))
2869	Sum = np.where(Sum > 0.01,Sum,0.01)
2870	Sum = np.sqrt(Sum)
2871	return Sum*xyz
2872
2873	Shkl = np.array(coeff[4])
2874	if np.any(Shkl):
2875	XYZ = np.dstack((X,Y,Z))
2876	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2877	X,Y,Z = np.dsplit(XYZ,3)
2878	X = X[:,:,0]
2879	Y = Y[:,:,0]
2880	Z = Z[:,:,0]
2881
2882	if np.any(X) and np.any(Y) and np.any(Z):
2883	errFlags = np.seterr(all='ignore')
2884	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2885	np.seterr(all='ignore')
2886	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2887	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2888	Plot.set_xlim3d(XYZlim)
2889	Plot.set_ylim3d(XYZlim)
2890	Plot.set_zlim3d(XYZlim)
2891	Plot.set_aspect('equal')
2892	if plotType == 'Size':
2893	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2894	Plot.set_xlabel(r'X, $\mu$m')
2895	Plot.set_ylabel(r'Y, $\mu$m')
2896	Plot.set_zlabel(r'Z, $\mu$m')
2897	else:
2898	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2899	Plot.set_xlabel(r'X, $\mu$strain')
2900	Plot.set_ylabel(r'Y, $\mu$strain')
2901	Plot.set_zlabel(r'Z, $\mu$strain')
2902	else:
2903	h,k,l = generalData['POhkl']
2904	if coeff[0] == 'MD':
2905	print 'March-Dollase preferred orientation plot'
2906
2907	else:
2908	PH = np.array(generalData['POhkl'])
2909	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2910	SHCoef = {}
2911	for item in coeff[5]:
2912	L,N = eval(item.strip('C'))
2913	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2914	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2915	X = np.linspace(0,90.0,26)
2916	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2917	Plot.plot(X,Y,color='k',label=str(PH))
2918	Plot.legend(loc='best')
2919	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2920	Plot.set_xlabel(r'$\psi$',fontsize=16)
2921	Plot.set_ylabel('MRD',fontsize=14)
2922	Page.canvas.draw()
2923
2924	################################################################################
2925	##### PlotTexture
2926	################################################################################
2927
2928	def PlotTexture(G2frame,data,Start=False):
2929	'''Pole figure, inverse pole figure plotting.
2930	dict generalData contains all phase info needed which is in data
2931	'''
2932
2933	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2934	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2935	PatternId = G2frame.PatternId
2936	generalData = data['General']
2937	SGData = generalData['SGData']
2938	pName = generalData['Name']
2939	textureData = generalData['SH Texture']
2940	G2frame.G2plotNB.Delete('Texture')
2941	if not textureData['Order']:
2942	return #no plot!!
2943	SHData = generalData['SH Texture']
2944	SHCoef = SHData['SH Coeff'][1]
2945	cell = generalData['Cell'][1:7]
2946	Amat,Bmat = G2lat.cell2AB(cell)
2947	sq2 = 1.0/math.sqrt(2.0)
2948
2949	def rp2xyz(r,p):
2950	z = npcosd(r)
2951	xy = np.sqrt(1.-z**2)
2952	return xynpsind(p),xynpcosd(p),z
2953
2954	def OnMotion(event):
2955	SHData = data['General']['SH Texture']
2956	if event.xdata and event.ydata: #avoid out of frame errors
2957	xpos = event.xdata
2958	ypos = event.ydata
2959	if 'Inverse' in SHData['PlotType']:
2960	r = xpos2+ypos2
2961	if r <= 1.0:
2962	if 'equal' in G2frame.Projection:
2963	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2964	else:
2965	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2966	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2967	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2968	y,x,z = list(xyz/np.max(np.abs(xyz)))
2969
2970	G2frame.G2plotNB.status.SetFields(['',
2971	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2972
2973	elif 'Axial' in SHData['PlotType']:
2974	pass
2975
2976	else: #ordinary pole figure
2977	z = xpos2+ypos2
2978	if z <= 1.0:
2979	z = np.sqrt(z)
2980	if 'equal' in G2frame.Projection:
2981	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2982	else:
2983	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2984	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2985	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2986
2987	try:
2988	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2989	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2990	Page.figure.clf()
2991	Plot = Page.figure.gca()
2992	if not Page.IsShown():
2993	Page.Show()
2994	except ValueError:
2995	if '3D' in SHData['PlotType']:
2996	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
2997	else:
2998	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2999	plotNum = G2frame.G2plotNB.plotList.index('Texture')
3000	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3001	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3002
3003	Page.Choice = None
3004	Page.SetFocus()
3005	G2frame.G2plotNB.status.SetFields(['',''])
3006	PH = np.array(SHData['PFhkl'])
3007	phi,beta = G2lat.CrsAng(PH,cell,SGData)
3008	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
3009	if not np.any(ODFln):
3010	return
3011	PX = np.array(SHData['PFxyz'])
3012	gam = atan2d(PX[0],PX[1])
3013	xy = math.sqrt(PX[0]2+PX[1]2)
3014	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
3015	psi = asind(xy/xyz)
3016	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
3017	if 'Axial' in SHData['PlotType']:
3018	X = np.linspace(0,90.0,26)
3019	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
3020	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
3021	Plot.legend(loc='best')
3022	h,k,l = SHData['PFhkl']
3023	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
3024	Plot.set_xlabel(r'$\psi$',fontsize=16)
3025	Plot.set_ylabel('MRD',fontsize=14)
3026
3027	else:
3028	npts = 201
3029	if 'Inverse' in SHData['PlotType']:
3030	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
3031	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
3032	if 'equal' in G2frame.Projection:
3033	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
3034	else:
3035	R = np.where(R <= 1.,2.*npatand(R),0.0)
3036	Z = np.zeros_like(R)
3037	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
3038	Z = np.reshape(Z,(npts,npts))
3039	try:
3040	CS = Plot.contour(Y,X,Z,aspect='equal')
3041	Plot.clabel(CS,fontsize=9,inline=1)
3042	except ValueError:
3043	pass
3044	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
3045	Page.figure.colorbar(Img)
3046	x,y,z = SHData['PFxyz']
3047	Plot.axis('off')
3048	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
3049	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
3050
3051	elif '3D' in SHData['PlotType']:
3052	PSI,GAM = np.mgrid[0:31,0:31]
3053	PSI = PSI.flatten()*6.
3054	GAM = GAM.flatten()*12.
3055	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
3056	GAM = np.linspace(0.,360.,31,True)
3057	PSI = np.linspace(0.,180.,31,True)
3058	X = np.outer(npsind(GAM),npsind(PSI))*P.T
3059	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
3060	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
3061	h,k,l = SHData['PFhkl']
3062
3063	if np.any(X) and np.any(Y) and np.any(Z):
3064	errFlags = np.seterr(all='ignore')
3065	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
3066	np.seterr(all='ignore')
3067	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
3068	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
3069	Plot.set_xlim3d(XYZlim)
3070	Plot.set_ylim3d(XYZlim)
3071	Plot.set_zlim3d(XYZlim)
3072	Plot.set_aspect('equal')
3073	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
3074	Plot.set_xlabel(r'X, MRD')
3075	Plot.set_ylabel(r'Y, MRD')
3076	Plot.set_zlabel(r'Z, MRD')
3077	else:
3078	PFproj = textureData.get('PFproj','XY')
3079	PRrev = textureData.get('PFrev',False)
3080	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
3081	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
3082	if 'equal' in G2frame.Projection:
3083	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
3084	else:
3085	R = np.where(R <= 1.,2.*npatand(R),0.0)
3086	Z = np.zeros_like(R)
3087	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
3088	Z = np.reshape(Z,(npts,npts))
3089	try:
3090	CS = Plot.contour(Y,X,Z,aspect='equal')
3091	Plot.clabel(CS,fontsize=9,inline=1)
3092	except ValueError:
3093	pass
3094	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
3095	Page.figure.colorbar(Img)
3096	h,k,l = SHData['PFhkl']
3097	Plot.axis('off')
3098	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
3099	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
3100	Page.canvas.draw()
3101
3102	################################################################################
3103	##### Plot Modulation
3104	################################################################################
3105
3106	def ModulationPlot(G2frame,data,atom,ax,off=0):
3107	global Off,Atom,Ax,Slab,Off
3108	Off = off
3109	Atom = atom
3110	Ax = ax
3111
3112	def OnMotion(event):
3113	xpos = event.xdata
3114	if xpos: #avoid out of frame mouse position
3115	ypos = event.ydata
3116	ix = int(round(xpos*10))
3117	iy = int(round((Slab.shape[0]-1)(ypos+0.5-Off0.005)))
3118	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3119	try:
3120	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f %s=%9.3f'%(xpos,GkDelta+Ax,ypos,Gkrho,Slab[iy,ix]/8.),1)
3121	# GSASIIpath.IPyBreak()
3122	except (TypeError,IndexError):
3123	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
3124
3125	def OnPlotKeyPress(event):
3126	global Off,Atom,Ax
3127	newPlot = False
3128	if event.key == '0':
3129	Off = 0
3130	elif event.key in ['+','=']:
3131	Off += 1
3132	elif event.key == '-':
3133	Off -= 1
3134	elif event.key in ['l','r',] and mapData['Flip']:
3135	roll = 1
3136	if event.key == 'l':
3137	roll = -1
3138	rho = Map['rho']
3139	Map['rho'] = np.roll(rho,roll,axis=3)
3140	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
3141
3142	try:
3143	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3144	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3145	Page.figure.clf()
3146	Plot = Page.figure.gca()
3147	if not Page.IsShown():
3148	Page.Show()
3149	except ValueError:
3150	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3151	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3152	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3153	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3154	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3155
3156	Page.SetFocus()
3157	General = data['General']
3158	cx,ct,cs,cia = General['AtomPtrs']
3159	mapData = General['Map']
3160	if mapData['Flip']:
3161	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3162	else:
3163	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3164	Page.keyPress = OnPlotKeyPress
3165	Map = General['4DmapData']
3166	MapType = mapData['MapType']
3167	rhoSize = np.array(Map['rho'].shape)
3168	atxyz = np.array(atom[cx:cx+3])
3169	waveType = atom[-1]['SS1']['waveType']
3170	Spos = atom[-1]['SS1']['Spos']
3171	tau = np.linspace(0.,2.,101)
3172	wave = np.zeros((3,101))
3173	if len(Spos):
3174	scof = []
3175	ccof = []
3176	for i,spos in enumerate(Spos):
3177	if waveType in ['ZigZag','Block'] and not i:
3178	Tminmax = spos[0][:2]
3179	XYZmax = np.array(spos[0][2:])
3180	if waveType == 'Block':
3181	wave = G2mth.posBlock(tau,Tminmax,XYZmax).T
3182	elif waveType == 'ZigZag':
3183	wave = G2mth.posZigZag(tau,Tminmax,XYZmax).T
3184	else:
3185	scof.append(spos[0][:3])
3186	ccof.append(spos[0][3:])
3187	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof))
3188	if mapData['Flip']:
3189	Title = 'Charge flip'
3190	else:
3191	Title = MapType
3192	Title += ' map for atom '+atom[0]+ \
3193	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3194	ix = -np.array(np.rint(rhoSize[:3]*atxyz)+1,dtype='i')
3195	ix += (rhoSize[:3]/2)
3196	ix = ix%rhoSize[:3]
3197	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3198	ix = rhoSize[:3]/2
3199	ib = 4
3200	hdx = [2,2,2] #this needs to be something for an offset correction on atom positions
3201	if Ax == 'x':
3202	Doff = (hdx[0]+Off)*.005
3203	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3204	Plot.plot(tau,wave[0])
3205	elif Ax == 'y':
3206	Doff = (hdx[1]+Off)*.005
3207	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3208	Plot.plot(tau,wave[1])
3209	elif Ax == 'z':
3210	Doff = (hdx[2]+Off)*.005
3211	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3212	Plot.plot(tau,wave[2])
3213	Plot.set_title(Title)
3214	Plot.set_xlabel('t')
3215	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3216	Slab = np.hstack((slab,slab,slab))
3217	acolor = mpl.cm.get_cmap('RdYlGn')
3218	if 'delt' in MapType:
3219	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff),cmap=acolor)
3220	else:
3221	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff))
3222	Plot.set_ylim([-0.25,0.25])
3223	Page.canvas.draw()
3224
3225	################################################################################
3226	##### PlotCovariance
3227	################################################################################
3228
3229	def PlotCovariance(G2frame,Data):
3230	'needs a doc string'
3231	if not Data:
3232	print 'No covariance matrix available'
3233	return
3234	varyList = Data['varyList']
3235	values = Data['variables']
3236	Xmax = len(varyList)
3237	covMatrix = Data['covMatrix']
3238	sig = np.sqrt(np.diag(covMatrix))
3239	xvar = np.outer(sig,np.ones_like(sig))
3240	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3241	title = ' for\n'+Data['title']
3242	newAtomDict = Data.get('newAtomDict',{})
3243	G2frame.G2plotNB.Delete('Covariance')
3244
3245
3246	def OnPlotKeyPress(event):
3247	newPlot = False
3248	if event.key == 's':
3249	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3250	choice.sort()
3251	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3252	if dlg.ShowModal() == wx.ID_OK:
3253	sel = dlg.GetSelection()
3254	G2frame.VcovColor = choice[sel]
3255	else:
3256	G2frame.VcovColor = 'RdYlGn'
3257	dlg.Destroy()
3258	PlotCovariance(G2frame,Data)
3259
3260	def OnMotion(event):
3261	if event.button:
3262	ytics = imgAx.get_yticks()
3263	ytics = np.where(ytics<len(varyList),ytics,-1)
3264	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3265	imgAx.set_yticklabels(ylabs)
3266	if event.xdata and event.ydata: #avoid out of frame errors
3267	xpos = int(event.xdata+.5)
3268	ypos = int(event.ydata+.5)
3269	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3270	if xpos == ypos:
3271	value = values[xpos]
3272	name = varyList[xpos]
3273	if varyList[xpos] in newAtomDict:
3274	name,value = newAtomDict[name]
3275	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3276	else:
3277	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3278	Page.canvas.SetToolTipString(msg)
3279	G2frame.G2plotNB.status.SetFields(['',msg])
3280
3281	try:
3282	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3283	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3284	Page.figure.clf()
3285	Plot = Page.figure.gca()
3286	if not Page.IsShown():
3287	Page.Show()
3288	except ValueError:
3289	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3290	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3291	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3292	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3293	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3294	Page.Choice = ['s: to change colors']
3295	Page.keyPress = OnPlotKeyPress
3296	Page.SetFocus()
3297	G2frame.G2plotNB.status.SetFields(['',''])
3298	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3299	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3300	vmin=-1.,vmax=1.)
3301	imgAx = Img.get_axes()
3302	ytics = imgAx.get_yticks()
3303	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3304	imgAx.set_yticklabels(ylabs)
3305	colorBar = Page.figure.colorbar(Img)
3306	Plot.set_title('V-Cov matrix'+title)
3307	Plot.set_xlabel('Variable number')
3308	Plot.set_ylabel('Variable name')
3309	Page.canvas.draw()
3310
3311	################################################################################
3312	##### PlotTorsion
3313	################################################################################
3314
3315	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3316	'needs a doc string'
3317
3318	global names
3319	names = Names
3320	sum = np.sum(Torsion)
3321	torsion = np.log(2*Torsion+1.)/sum
3322	tMin = np.min(torsion)
3323	tMax = np.max(torsion)
3324	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3325	X = np.linspace(0.,360.,num=45)
3326
3327	def OnPick(event):
3328	ind = event.ind[0]
3329	msg = 'atoms:'+names[ind]
3330	Page.canvas.SetToolTipString(msg)
3331	try:
3332	page = G2frame.dataDisplay.GetSelection()
3333	except:
3334	return
3335	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3336	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3337	torGrid.ClearSelection()
3338	for row in range(torGrid.GetNumberRows()):
3339	if names[ind] in torGrid.GetCellValue(row,0):
3340	torGrid.SelectRow(row)
3341	torGrid.ForceRefresh()
3342
3343	def OnMotion(event):
3344	if event.xdata and event.ydata: #avoid out of frame errors
3345	xpos = event.xdata
3346	ypos = event.ydata
3347	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3348	Page.canvas.SetToolTipString(msg)
3349
3350	try:
3351	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3352	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3353	Page.figure.clf()
3354	Plot = Page.figure.gca()
3355	if not Page.IsShown():
3356	Page.Show()
3357	except ValueError:
3358	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3359	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3360	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3361	Page.canvas.mpl_connect('pick_event', OnPick)
3362	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3363
3364	Page.SetFocus()
3365	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3366	Plot.plot(X,torsion,'b+')
3367	if len(Coeff):
3368	X2 = np.linspace(0.,360.,45)
3369	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3370	Plot.plot(X2,Y2,'r')
3371	if len(Angles):
3372	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3373	Plot.plot(Angles,Eval,'ro',picker=5)
3374	Plot.set_xlim((0.,360.))
3375	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3376	Plot.set_xlabel('angle',fontsize=16)
3377	Plot.set_ylabel('Energy',fontsize=16)
3378	Page.canvas.draw()
3379
3380	################################################################################
3381	##### PlotRama
3382	################################################################################
3383
3384	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3385	'needs a doc string'
3386
3387	global names
3388	names = Names
3389	rama = np.log(2*Rama+1.)
3390	ramaMax = np.max(rama)
3391	rama = np.reshape(rama,(45,45))
3392	global Phi,Psi
3393	Phi = []
3394	Psi = []
3395
3396	def OnPlotKeyPress(event):
3397	newPlot = False
3398	if event.key == 's':
3399	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3400	choice.sort()
3401	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3402	if dlg.ShowModal() == wx.ID_OK:
3403	sel = dlg.GetSelection()
3404	G2frame.RamaColor = choice[sel]
3405	else:
3406	G2frame.RamaColor = 'RdYlGn'
3407	dlg.Destroy()
3408	PlotRama(G2frame,phaseName,Rama)
3409
3410	def OnPick(event):
3411	ind = event.ind[0]
3412	msg = 'atoms:'+names[ind]
3413	Page.canvas.SetToolTipString(msg)
3414	try:
3415	page = G2frame.dataDisplay.GetSelection()
3416	except:
3417	return
3418	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3419	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3420	ramaGrid.ClearSelection()
3421	for row in range(ramaGrid.GetNumberRows()):
3422	if names[ind] in ramaGrid.GetCellValue(row,0):
3423	ramaGrid.SelectRow(row)
3424	ramaGrid.ForceRefresh()
3425
3426	def OnMotion(event):
3427	if event.xdata and event.ydata: #avoid out of frame errors
3428	xpos = event.xdata
3429	ypos = event.ydata
3430	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3431	Page.canvas.SetToolTipString(msg)
3432
3433	try:
3434	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3435	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3436	Page.figure.clf()
3437	Plot = Page.figure.gca()
3438	if not Page.IsShown():
3439	Page.Show()
3440	except ValueError:
3441	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3442	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3443	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3444	Page.canvas.mpl_connect('pick_event', OnPick)
3445	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3446	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3447
3448	Page.Choice = ['s: to change colors']
3449	Page.keyPress = OnPlotKeyPress
3450	Page.SetFocus()
3451	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3452	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3453	if RamaName == 'All' or '-1' in RamaName:
3454	if len(Coeff):
3455	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3456	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3457	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3458	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3459	extent=[-180,180,-180,180],origin='lower')
3460	if len(PhiPsi):
3461	Phi,Psi = PhiPsi.T
3462	Phi = np.where(Phi>180.,Phi-360.,Phi)
3463	Psi = np.where(Psi>180.,Psi-360.,Psi)
3464	Plot.plot(Phi,Psi,'ro',picker=5)
3465	Plot.set_xlim((-180.,180.))
3466	Plot.set_ylim((-180.,180.))
3467	else:
3468	if len(Coeff):
3469	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3470	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3471	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3472	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3473	extent=[0,360,0,360],origin='lower')
3474	if len(PhiPsi):
3475	Phi,Psi = PhiPsi.T
3476	Plot.plot(Phi,Psi,'ro',picker=5)
3477	Plot.set_xlim((0.,360.))
3478	Plot.set_ylim((0.,360.))
3479	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3480	Plot.set_xlabel(r'$\phi$',fontsize=16)
3481	Plot.set_ylabel(r'$\psi$',fontsize=16)
3482	colorBar = Page.figure.colorbar(Img)
3483	Page.canvas.draw()
3484
3485
3486	################################################################################
3487	##### PlotSeq
3488	################################################################################
3489	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3490	'''Plot a result from a sequential refinement
3491
3492	:param wx.Frame G2frame: The main GSAS-II tree "window"
3493	:param list ColumnList: list of int values corresponding to columns
3494	selected as y values
3495	:param function TableGet: a function that takes a column number
3496	as argument and returns the column label, the values and there ESDs (or None)
3497	:param function SelectX: a function that returns a selected column
3498	number (or None) as the X-axis selection
3499	'''
3500	global Title,xLabel,yLabel
3501	xLabel = yLabel = Title = ''
3502	def OnMotion(event):
3503	if event.xdata and event.ydata: #avoid out of frame errors
3504	xpos = event.xdata
3505	ypos = event.ydata
3506	msg = '%5.3f %.6g'%(xpos,ypos)
3507	Page.canvas.SetToolTipString(msg)
3508
3509	def OnKeyPress(event):
3510	global Title,xLabel,yLabel
3511	if event.key == 's':
3512	G2frame.seqXaxis = G2frame.seqXselect()
3513	Draw()
3514	elif event.key == 't':
3515	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3516	[Title,xLabel,yLabel])
3517	if dlg.Show():
3518	Title,xLabel,yLabel = dlg.GetValues()
3519	dlg.Destroy()
3520	Draw()
3521	elif event.key == 'l':
3522	G2frame.seqLines = not G2frame.seqLines
3523	wx.CallAfter(Draw)
3524
3525	def Draw():
3526	global Title,xLabel,yLabel
3527	Page.SetFocus()
3528	G2frame.G2plotNB.status.SetStatusText( \
3529	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3530	Plot.clear()
3531	if G2frame.seqXaxis is not None:
3532	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3533	else:
3534	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3535	xName = 'Data sequence number'
3536	for col in Page.seqYaxisList:
3537	name,Y,sig = Page.seqTableGet(col)
3538	# deal with missing (None) values
3539	Xnew = []
3540	Ynew = []
3541	Ysnew = []
3542	for i in range(len(X)):
3543	if X[i] is None or Y[i] is None: continue
3544	Xnew.append(X[i])
3545	Ynew.append(Y[i])
3546	if sig: Ysnew.append(sig[i])
3547	if Ysnew:
3548	if G2frame.seqReverse and not G2frame.seqXaxis:
3549	Ynew = Ynew[::-1]
3550	Ysnew = Ysnew[::-1]
3551	if G2frame.seqLines:
3552	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3553	else:
3554	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3555	else:
3556	if G2frame.seqReverse and not G2frame.seqXaxis:
3557	Ynew = Ynew[::-1]
3558	Plot.plot(Xnew,Ynew)
3559	Plot.plot(Xnew,Ynew,'o',label=name)
3560	if Page.fitvals: # TODO: deal with fitting of None values
3561	if G2frame.seqReverse and not G2frame.seqXaxis:
3562	Page.fitvals = Page.fitvals[::-1]
3563	Plot.plot(X,Page.fitvals,label='Fit')
3564
3565	Plot.legend(loc='best')
3566	if Title:
3567	Plot.set_title(Title)
3568	else:
3569	Plot.set_title('')
3570	if xLabel:
3571	Plot.set_xlabel(xLabel)
3572	else:
3573	Plot.set_xlabel(xName)
3574	if yLabel:
3575	Plot.set_ylabel(yLabel)
3576	else:
3577	Plot.set_ylabel('Parameter values')
3578	Page.canvas.draw()
3579
3580	G2frame.seqXselect = SelectX
3581	try:
3582	G2frame.seqXaxis
3583	except:
3584	G2frame.seqXaxis = None
3585
3586	if fitnum is None:
3587	label = 'Sequential refinement'
3588	else:
3589	label = 'Parametric fit #'+str(fitnum+1)
3590	try:
3591	plotNum = G2frame.G2plotNB.plotList.index(label)
3592	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3593	Page.figure.clf()
3594	Plot = Page.figure.gca()
3595	if not Page.IsShown():
3596	Page.Show()
3597	except ValueError:
3598	Plot = G2frame.G2plotNB.addMpl(label).gca()
3599	plotNum = G2frame.G2plotNB.plotList.index(label)
3600	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3601	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3602	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3603	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3604	Page.keyPress = OnKeyPress
3605	Page.seqYaxisList = ColumnList
3606	Page.seqTableGet = TableGet
3607	Page.fitvals = fitvals
3608
3609	Draw()
3610	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3611
3612	################################################################################
3613	##### PlotExposedImage & PlotImage
3614	################################################################################
3615
3616	def PlotExposedImage(G2frame,newPlot=False,event=None):
3617	'''General access module for 2D image plotting
3618	'''
3619	plotNo = G2frame.G2plotNB.nb.GetSelection()
3620	if plotNo < 0: return # no plots
3621	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3622	PlotImage(G2frame,newPlot,event,newImage=True)
3623	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3624	PlotIntegration(G2frame,newPlot,event)
3625
3626	def OnStartMask(G2frame):
3627	'''Initiate the start of a Frame or Polygon map
3628
3629	:param wx.Frame G2frame: The main GSAS-II tree "window"
3630	:param str eventkey: a single letter ('f' or 'p', etc.) that
3631	determines what type of mask is created.
3632	'''
3633	Masks = G2frame.PatternTree.GetItemPyData(
3634	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3635	if G2frame.MaskKey == 'f':
3636	Masks['Frames'] = []
3637	elif G2frame.MaskKey == 'p':
3638	Masks['Polygons'].append([])
3639	elif G2frame.MaskKey == 's':
3640	Masks['Points'].append([])
3641	elif G2frame.MaskKey == 'a':
3642	Masks['Arcs'].append([])
3643	elif G2frame.MaskKey == 'r':
3644	Masks['Rings'].append([])
3645	G2imG.UpdateMasks(G2frame,Masks)
3646	PlotImage(G2frame,newImage=True)
3647
3648	def OnStartNewDzero(G2frame):
3649	'''Initiate the start of adding a new d-zero to a strain data set
3650
3651	:param wx.Frame G2frame: The main GSAS-II tree "window"
3652	:param str eventkey: a single letter ('a') that
3653	triggers the addition of a d-zero.
3654	'''
3655	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3656	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3657	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3658	return data
3659
3660	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3661	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3662	masks, etc.
3663
3664	:param wx.Frame G2frame: main GSAS-II frame
3665	:param bool newPlot: if newPlot is True, the plot is reset (zoomed out, etc.)
3666	:param event: matplotlib mouse event (or None)
3667	:param bool newImage: If True, the Figure is cleared and redrawn
3668	'''
3669	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3670	import numpy.ma as ma
3671	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3672	#global Data,Masks,StrSta # BHT: I don't see why these need to be globals. Where are they accessed?
3673	colors=['b','g','r','c','m','k']
3674	Data = G2frame.PatternTree.GetItemPyData(
3675	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3676	# patch
3677	if 'invert_x' not in Data:
3678	Data['invert_x'] = False
3679	Data['invert_y'] = True
3680	# end patch
3681	Masks = G2frame.PatternTree.GetItemPyData(
3682	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3683	try: #may be absent
3684	StrSta = G2frame.PatternTree.GetItemPyData(
3685	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3686	except TypeError: #is missing
3687	StrSta = {}
3688
3689	def OnImMotion(event):
3690	Page.canvas.SetToolTipString('')
3691	sizexy = Data['size']
3692	FlatBkg = Data.get('Flat Bkg',0.)
3693	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3694	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3695	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3696	item = G2frame.itemPicked
3697	pixelSize = Data['pixelSize']
3698	scalex = 1000./pixelSize[0]
3699	scaley = 1000./pixelSize[1]
3700	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3701	if 'Text' in str(item):
3702	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3703	else:
3704	xcent,ycent = Data['center']
3705	xpos = event.xdata-xcent
3706	ypos = event.ydata-ycent
3707	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3708	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3709	Page.canvas.SetToolTipString('%6d deg'%(azm))
3710	elif 'line1' in str(item) or 'line2' in str(item):
3711	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3712	else:
3713	xpos = event.xdata
3714	ypos = event.ydata
3715	xpix = xpos*scalex
3716	ypix = ypos*scaley
3717	Int = 0
3718	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3719	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3720	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3721	Q = 2.*math.pi/dsp
3722	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3723	if G2frame.MaskKey in ['p','f']:
3724	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3725	elif G2frame.StrainKey:
3726	fields[0] = 'd-zero pick active'
3727	G2frame.G2plotNB.status.SetFields(fields)
3728
3729	def OnImPlotKeyPress(event):
3730	try:
3731	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3732	except TypeError:
3733	return
3734	if PickName == 'Masks':
3735	if event.key in ['l','p','f','s','a','r']:
3736	G2frame.MaskKey = event.key
3737	OnStartMask(G2frame)
3738	wx.CallAfter(PlotImage,G2frame,newImage=False)
3739
3740	elif PickName == 'Stress/Strain':
3741	if event.key in ['a',]:
3742	G2frame.StrainKey = event.key
3743	StrSta = OnStartNewDzero(G2frame)
3744	wx.CallAfter(PlotImage,G2frame,newImage=False)
3745
3746	elif PickName == 'Image Controls':
3747	if event.key in ['c',]:
3748	Xpos = event.xdata
3749	if not Xpos: #got point out of frame
3750	return
3751	Ypos = event.ydata
3752	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3753	'Center change',style=wx.OK\|wx.CANCEL)
3754	try:
3755	if dlg.ShowModal() == wx.ID_OK:
3756	print 'move center to: ',Xpos,Ypos
3757	Data['center'] = [Xpos,Ypos]
3758	G2imG.UpdateImageControls(G2frame,Data,Masks)
3759	wx.CallAfter(PlotImage,G2frame,newPlot=False)
3760	finally:
3761	dlg.Destroy()
3762	return
3763	elif event.key == 'l':
3764	G2frame.logPlot = not G2frame.logPlot
3765	elif event.key in ['x',]:
3766	Data['invert_x'] = not Data['invert_x']
3767	elif event.key in ['y',]:
3768	Data['invert_y'] = not Data['invert_y']
3769	wx.CallAfter(PlotImage,G2frame,newPlot=True)
3770
3771	def OnKeyBox(event):
3772	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3773	event.key = cb.GetValue()[0]
3774	cb.SetValue(' key press')
3775	if event.key in ['l','s','a','r','p','x','y']:
3776	wx.CallAfter(OnImPlotKeyPress,event)
3777	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3778
3779	def OnImPick(event):
3780	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3781	return
3782	if G2frame.itemPicked is not None: return
3783	G2frame.itemPicked = event.artist
3784	G2frame.mousePicked = event.mouseevent
3785
3786	def OnImRelease(event):
3787	try:
3788	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3789	except TypeError:
3790	return
3791	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3792	return
3793	pixelSize = Data['pixelSize']
3794	FlatBkg = Data.get('Flat Bkg',0.)
3795	scalex = 1000./pixelSize[0]
3796	scaley = 1000./pixelSize[1]
3797	# pixLimit = Data['pixLimit'] #can be too tight
3798	pixLimit = 20 #this makes the search box 40x40 pixels
3799	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3800	Xpos = event.xdata
3801	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3802	return
3803	Ypos = event.ydata
3804	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3805	if event.button == 1:
3806	Xpix = Xpos*scalex
3807	Ypix = Ypos*scaley
3808	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3809	if I and J:
3810	xpos += .5 #shift to pixel center
3811	ypos += .5
3812	xpos /= scalex #convert to mm
3813	ypos /= scaley
3814	Data['ring'].append([xpos,ypos])
3815	elif event.button == 3:
3816	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3817	if G2img.ImageCalibrate(G2frame,Data):
3818	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3819	print 'Calibration successful'
3820	else:
3821	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3822	print 'Calibration failed'
3823	G2frame.ifGetRing = False
3824	G2imG.UpdateImageControls(G2frame,Data,Masks)
3825	return
3826	wx.CallAfter(PlotImage,G2frame,newImage=False)
3827	return
3828	elif G2frame.MaskKey and PickName == 'Masks':
3829	Xpos,Ypos = [event.xdata,event.ydata]
3830	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3831	return
3832	if G2frame.MaskKey == 's' and event.button == 1:
3833	Masks['Points'][-1] = [Xpos,Ypos,1.]
3834	G2frame.MaskKey = ''
3835	elif G2frame.MaskKey == 'r' and event.button == 1:
3836	tth = G2img.GetTth(Xpos,Ypos,Data)
3837	Masks['Rings'][-1] = [tth,0.1]
3838	G2frame.MaskKey = ''
3839	elif G2frame.MaskKey == 'a' and event.button == 1:
3840	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3841	azm = int(azm)
3842	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3843	G2frame.MaskKey = ''
3844	elif G2frame.MaskKey =='p':
3845	polygon = Masks['Polygons'][-1]
3846	if len(polygon) > 2 and event.button == 3:
3847	x0,y0 = polygon[0]
3848	polygon.append([x0,y0])
3849	G2frame.MaskKey = ''
3850	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3851	else:
3852	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3853	polygon.append([Xpos,Ypos])
3854	elif G2frame.MaskKey =='f':
3855	frame = Masks['Frames']
3856	if len(frame) > 2 and event.button == 3:
3857	x0,y0 = frame[0]
3858	frame.append([x0,y0])
3859	G2frame.MaskKey = ''
3860	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3861	else:
3862	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3863	frame.append([Xpos,Ypos])
3864	G2imG.UpdateMasks(G2frame,Masks)
3865	wx.CallAfter(PlotImage,G2frame,newImage=False)
3866	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3867	Xpos,Ypos = [event.xdata,event.ydata]
3868	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3869	return
3870	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3871	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3872	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3873	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3874	if not len(R):
3875	del StrSta['d-zero'][-1]
3876	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3877	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3878	G2frame.StrainKey = ''
3879	G2imG.UpdateStressStrain(G2frame,StrSta)
3880	PlotStrain(G2frame,StrSta)
3881	wx.CallAfter(PlotImage,G2frame,newPlot=False)
3882	else:
3883	Xpos,Ypos = [event.xdata,event.ydata]
3884	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3885	return
3886	if G2frame.ifGetRing: #delete a calibration ring pick
3887	xypos = [Xpos,Ypos]
3888	rings = Data['ring']
3889	for ring in rings:
3890	if np.allclose(ring,xypos,.01,0):
3891	rings.remove(ring)
3892	else:
3893	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3894	itemPicked = str(G2frame.itemPicked)
3895	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3896	if 'line1' in itemPicked:
3897	Data['IOtth'][0] = max(tth,0.001)
3898	elif 'line2' in itemPicked:
3899	Data['IOtth'][1] = tth
3900	elif 'line3' in itemPicked:
3901	Data['LRazimuth'][0] = int(azm)
3902	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3903	Data['LRazimuth'][1] = int(azm)
3904
3905	Data['LRazimuth'][0] %= 360
3906	Data['LRazimuth'][1] %= 360
3907	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3908	Data['LRazimuth'][1] += 360
3909	if Data['fullIntegrate']:
3910	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3911
3912	if Data['IOtth'][0] > Data['IOtth'][1]:
3913	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3914
3915	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3916	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3917	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3918	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3919	elif 'Circle' in itemPicked and PickName == 'Masks':
3920	spots = Masks['Points']
3921	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3922	newPos = np.array([float(newPos[0]),float(newPos[1])])
3923	for spot in spots:
3924	if spot and np.allclose(np.array([spot[:2]]),newPos):
3925	spot[:2] = Xpos,Ypos
3926	G2imG.UpdateMasks(G2frame,Masks)
3927	elif 'Line2D' in itemPicked and PickName == 'Masks':
3928	Obj = G2frame.itemPicked.findobj()
3929	rings = Masks['Rings']
3930	arcs = Masks['Arcs']
3931	polygons = Masks['Polygons']
3932	frame = Masks['Frames']
3933	for ring in G2frame.ringList:
3934	if Obj == ring[0]:
3935	rN = ring[1]
3936	if ring[2] == 'o':
3937	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3938	else:
3939	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3940	for arc in G2frame.arcList:
3941	if Obj == arc[0]:
3942	aN = arc[1]
3943	if arc[2] == 'o':
3944	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3945	elif arc[2] == 'i':
3946	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3947	elif arc[2] == 'l':
3948	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3949	else:
3950	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3951	for poly in G2frame.polyList: #merging points problem here?
3952	if Obj == poly[0]:
3953	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3954	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3955	pN = poly[1]
3956	for i,xy in enumerate(polygons[pN]):
3957	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3958	if event.button == 1:
3959	polygons[pN][i] = Xpos,Ypos
3960	elif event.button == 3:
3961	polygons[pN].insert(i,[Xpos,Ypos])
3962	break
3963	if frame:
3964	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3965	for i,xy in enumerate(frame):
3966	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3967	if event.button == 1:
3968	frame[i] = Xpos,Ypos
3969	elif event.button == 3:
3970	frame.insert(i,[Xpos,Ypos])
3971	break
3972	G2imG.UpdateMasks(G2frame,Masks)
3973	# else: #keep for future debugging
3974	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3975	wx.CallAfter(PlotImage,G2frame,newImage=True)
3976	G2frame.itemPicked = None
3977
3978	# PlotImage execution starts here
3979	xylim = []
3980	try:
3981	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3982	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3983	if not newPlot:
3984	Plot = Page.figure.gca() #get previous powder plot & get limits
3985	xylim = Plot.get_xlim(),Plot.get_ylim()
3986	if newImage:
3987	Page.figure.clf()
3988	Plot = Page.figure.gca() #get a fresh plot after clf()
3989	except ValueError:
3990	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3991	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3992	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3993	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3994	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3995	Page.canvas.mpl_connect('pick_event', OnImPick)
3996	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3997	xylim = []
3998	Page.Choice = None
3999	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
4000	Page.SetFocus()
4001	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
4002	G2frame.G2plotNB.status.DestroyChildren()
4003	if G2frame.logPlot:
4004	Title = 'log('+Title+')'
4005	Plot.set_title(Title)
4006	try:
4007	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
4008	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
4009	if G2frame.logPlot:
4010	Page.Choice[1] = 'l: log(I) off'
4011	Page.keyPress = OnImPlotKeyPress
4012	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
4013	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
4014	'p: polygon mask','f: frame mask',)
4015	if G2frame.logPlot:
4016	Page.Choice[1] = 'l: log(I) off'
4017	Page.keyPress = OnImPlotKeyPress
4018	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
4019	Page.Choice = (' key press','a: add new ring',)
4020	Page.keyPress = OnImPlotKeyPress
4021	except TypeError:
4022	pass
4023	size,imagefile,imagetag = G2frame.PatternTree.GetImageLoc(G2frame.Image)
4024	dark = Data.get('dark image',[0,''])
4025	if imagefile != G2frame.oldImagefile or G2frame.oldImageTag != imagetag or dark[0]: # always reread to apply dark correction
4026	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
4027	if not imagefile:
4028	G2frame.G2plotNB.Delete('2D Powder Image')
4029	return
4030	if imagetag:
4031	G2frame.PatternTree.SetItemPyData(G2frame.Image,
4032	[size,(imagefile,imagetag)])
4033	else:
4034	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
4035	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True,ImageTag=imagetag)
4036	if dark[0]:
4037	dsize,darkfile,darktag = G2frame.PatternTree.GetImageLoc(
4038	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,dark[0]))
4039	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True,ImageTag=darktag)
4040	G2frame.ImageZ += dark[1]*darkImg
4041	G2frame.oldImagefile = imagefile # save name of the last image file read
4042	G2frame.oldImageTag = imagetag # save tag of the last image file read
4043	#else:
4044	# if GSASIIpath.GetConfigValue('debug'): print('Skipping image reread')
4045
4046	imScale = 1
4047	if len(G2frame.ImageZ) > 1024:
4048	imScale = len(G2frame.ImageZ)/1024
4049	sizexy = Data['size']
4050	pixelSize = Data['pixelSize']
4051	scalex = 1000./pixelSize[0]
4052	scaley = 1000./pixelSize[1]
4053	Xmax = sizexy[0]*pixelSize[0]/1000.
4054	Ymax = sizexy[1]*pixelSize[1]/1000.
4055	xlim = (0,Xmax)
4056	ylim = (Ymax,0)
4057	Imin,Imax = Data['range'][1]
4058	acolor = mpl.cm.get_cmap(Data['color'])
4059	xcent,ycent = Data['center']
4060	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
4061	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
4062	#do threshold mask - "real" mask - others are just bondaries
4063	Zlim = Masks['Thresholds'][1]
4064	FlatBkg = Data.get('Flat Bkg',0.0)
4065	wx.BeginBusyCursor()
4066	try:
4067	if newImage:
4068	Imin,Imax = Data['range'][1]
4069	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
4070	MaskA = ma.getmaskarray(MA)
4071	A = G2img.ImageCompress(MA,imScale)-FlatBkg
4072	AM = G2img.ImageCompress(MaskA,imScale)
4073	if G2frame.logPlot:
4074	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
4075	A = np.where(A>0,np.log(A),0)
4076	AM = np.where(AM>0,np.log(AM),0)
4077	Imin,Imax = [np.amin(A),np.amax(A)]
4078	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
4079	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
4080	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
4081	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
4082
4083	Plot.plot(xcent,ycent,'x')
4084	#G2frame.PatternTree.GetItemText(item)
4085	if Data['showLines']:
4086	LRAzim = Data['LRazimuth'] #NB: integers
4087	Nazm = Data['outAzimuths']
4088	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
4089	AzmthOff = Data['azmthOff']
4090	IOtth = Data['IOtth']
4091	wave = Data['wavelength']
4092	dspI = wave/(2.0*sind(IOtth[0]/2.0))
4093	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
4094	dspO = wave/(2.0*sind(IOtth[1]/2.0))
4095	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
4096	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
4097	if ellI:
4098	xyI = []
4099	for azm in Azm:
4100	xy = G2img.GetDetectorXY(dspI,azm,Data)
4101	if np.any(xy):
4102	xyI.append(xy)
4103	if len(xyI):
4104	xyI = np.array(xyI)
4105	arcxI,arcyI = xyI.T
4106	Plot.plot(arcxI,arcyI,picker=3)
4107	if ellO:
4108	xyO = []
4109	for azm in Azm:
4110	xy = G2img.GetDetectorXY(dspO,azm,Data)
4111	if np.any(xy):
4112	xyO.append(xy)
4113	if len(xyO):
4114	xyO = np.array(xyO)
4115	arcxO,arcyO = xyO.T
4116	Plot.plot(arcxO,arcyO,picker=3)
4117	if ellO and ellI:
4118	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
4119	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
4120	for i in range(Nazm):
4121	cake = LRAzim[0]+i*delAzm-AzmthOff
4122	if Data['centerAzm']:
4123	cake += delAzm/2.
4124	ind = np.searchsorted(Azm,cake)
4125	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
4126
4127	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
4128	for xring,yring in Data['ring']:
4129	Plot.plot(xring,yring,'r+',picker=3)
4130	if Data['setRings']:
4131	N = 0
4132	for ring in Data['rings']:
4133	xring,yring = np.array(ring).T[:2]
4134	Plot.plot(xring,yring,'.',color=colors[N%6])
4135	N += 1
4136	for ellipse in Data['ellipses']: #what about hyperbola?
4137	cent,phi,[width,height],col = ellipse
4138	if width > 0: #ellipses
4139	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
4140	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
4141	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
4142	for N,ring in enumerate(StrSta['d-zero']):
4143	xring,yring = ring['ImxyObs']
4144	Plot.plot(xring,yring,colors[N%6]+'.')
4145	#masks - mask lines numbered after integration limit lines
4146	spots = Masks['Points']
4147	rings = Masks['Rings']
4148	arcs = Masks['Arcs']
4149	polygons = Masks['Polygons']
4150	if 'Frames' not in Masks:
4151	Masks['Frames'] = []
4152	frame = Masks['Frames']
4153	for spot in spots:
4154	if spot:
4155	x,y,d = spot
4156	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
4157	G2frame.ringList = []
4158	for iring,ring in enumerate(rings):
4159	if ring:
4160	tth,thick = ring
4161	wave = Data['wavelength']
4162	xy1 = []
4163	xy2 = []
4164	Azm = np.linspace(0,362,181)
4165	for azm in Azm:
4166	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4167	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4168	x1,y1 = np.array(xy1).T
4169	x2,y2 = np.array(xy2).T
4170	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4171	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4172	G2frame.arcList = []
4173	for iarc,arc in enumerate(arcs):
4174	if arc:
4175	tth,azm,thick = arc
4176	wave = Data['wavelength']
4177	xy1 = []
4178	xy2 = []
4179	aR = azm[0],azm[1],azm[1]-azm[0]
4180	if azm[1]-azm[0] > 180:
4181	aR[2] /= 2
4182	Azm = np.linspace(aR[0],aR[1],aR[2])
4183	for azm in Azm:
4184	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4185	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4186	x1,y1 = np.array(xy1).T
4187	x2,y2 = np.array(xy2).T
4188	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4189	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4190	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4191	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4192	G2frame.polyList = []
4193	for ipoly,polygon in enumerate(polygons):
4194	if polygon:
4195	x,y = np.hsplit(np.array(polygon),2)
4196	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4197	Plot.plot(x,y,'r')
4198	G2frame.frameList = []
4199	if frame:
4200	x,y = np.hsplit(np.array(frame),2)
4201	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4202	Plot.plot(x,y,'g')
4203	if newImage:
4204	colorBar = Page.figure.colorbar(Img)
4205	Plot.set_xlim(xlim)
4206	Plot.set_ylim(ylim)
4207	if Data['invert_x']:
4208	Plot.invert_xaxis()
4209	if Data['invert_y']:
4210	Plot.invert_yaxis()
4211	if not newPlot and xylim:
4212	Page.toolbar.push_current()
4213	Plot.set_xlim(xylim[0])
4214	Plot.set_ylim(xylim[1])
4215	xylim = []
4216	Page.toolbar.push_current()
4217	Page.toolbar.draw()
4218	# patch for wx 2.9 on Mac, to force a redraw
4219	i,j= wx.__version__.split('.')[0:2]
4220	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4221	Page.canvas.draw()
4222	else:
4223	Page.canvas.draw()
4224	finally:
4225	wx.EndBusyCursor()
4226
4227	################################################################################
4228	##### PlotIntegration
4229	################################################################################
4230
4231	def PlotIntegration(G2frame,newPlot=False,event=None):
4232	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4233	'''
4234
4235	def OnMotion(event):
4236	Page.canvas.SetToolTipString('')
4237	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4238	azm = event.ydata
4239	tth = event.xdata
4240	if azm and tth:
4241	G2frame.G2plotNB.status.SetFields(\
4242	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4243
4244	try:
4245	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4246	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4247	if not newPlot:
4248	Plot = Page.figure.gca() #get previous plot & get limits
4249	xylim = Plot.get_xlim(),Plot.get_ylim()
4250	Page.figure.clf()
4251	Plot = Page.figure.gca() #get a fresh plot after clf()
4252
4253	except ValueError:
4254	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4255	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4256	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4257	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4258	Page.views = False
4259	view = False
4260	Page.Choice = None
4261	if not event:
4262	Page.SetFocus()
4263
4264	Data = G2frame.PatternTree.GetItemPyData(
4265	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4266	image = G2frame.Integrate[0]
4267	xsc = G2frame.Integrate[1]
4268	ysc = G2frame.Integrate[2]
4269	Imin,Imax = Data['range'][1]
4270	acolor = mpl.cm.get_cmap(Data['color'])
4271	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4272	Plot.set_ylabel('azimuth',fontsize=12)
4273	Plot.set_xlabel('2-theta',fontsize=12)
4274	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4275	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4276	colorBar = Page.figure.colorbar(Img)
4277	# if Data['ellipses']:
4278	# for ellipse in Data['ellipses']:
4279	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4280	# tth,azm = G2img.GetTthAzm(x,y,Data)
4281	## azm = np.where(azm < 0.,azm+360,azm)
4282	# Plot.plot(tth,azm,'b,')
4283	if not newPlot:
4284	Page.toolbar.push_current()
4285	Plot.set_xlim(xylim[0])
4286	Plot.set_ylim(xylim[1])
4287	xylim = []
4288	Page.toolbar.push_current()
4289	Page.toolbar.draw()
4290	else:
4291	Page.canvas.draw()
4292
4293	################################################################################
4294	##### PlotTRImage
4295	################################################################################
4296
4297	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4298	'''a test plot routine - not normally used
4299	'''
4300
4301	def OnMotion(event):
4302	Page.canvas.SetToolTipString('')
4303	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4304	azm = event.xdata
4305	tth = event.ydata
4306	if azm and tth: