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source: trunk/GSASIIplot.py @ 2136

Last change on this file since 2136 was 2136, checked in by vondreele, 7 years ago
fix indexing problem in 32 bit versions - Skip in ProgressDialog? doesn't work skip user excluded reflections in HKLF exporters modify MergeDialog? & more work on LaueUnique? add 'O' option to 3DHKLF plots to center on origin
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 243.4 KB

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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2016-01-26 19:16:37 +0000 (Tue, 26 Jan 2016) $
9	# $Author: vondreele $
10	# $Revision: 2136 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 2136 2016-01-26 19:16:37Z 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: 2136 $")
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 'O':
634	drawingData['viewPoint'][0] = [0,0,0]
635	elif key in 'Z':
636	Data['Zone'] = not Data['Zone']
637	elif key in 'B':
638	ifBox = not ifBox
639	elif key in ['+','=']:
640	Data['Scale'] *= 1.25
641	elif key == '-':
642	Data['Scale'] /= 1.25
643	elif key == 'P':
644	vec = viewChoice[Data['viewKey']][0]
645	drawingData['viewPoint'][0] -= vec
646	elif key == 'N':
647	vec = viewChoice[Data['viewKey']][0]
648	drawingData['viewPoint'][0] += vec
649	elif key == '0':
650	drawingData['viewPoint'][0] = np.array([0,0,0])
651	Data['Scale'] = 1.0
652	elif key == 'I':
653	Data['Iscale'] = not Data['Iscale']
654	elif key in Choice:
655	Data['Type'] = Choice[key]
656	Draw('key')
657
658	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
659	if Title and Title in G2frame.GetPhaseData(): #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
660	generalData = G2frame.GetPhaseData()[Title]['General']
661	cell = generalData['Cell'][1:7]
662	Mydir = generalData['Mydir']
663	else:
664	Title = 'Unknown'
665	cell = [10,10,10,90,90,90]
666	Mydir = G2frame.dirname
667	drawingData = Data['Drawing']
668	Super = Data['Super']
669	SuperVec = []
670	if Super:
671	SuperVec = np.array(Data['SuperVec'][0])
672	defaultViewPt = copy.copy(drawingData['viewPoint'])
673	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
674	Gmat,gmat = G2lat.cell2Gmat(cell)
675	invcell = G2lat.Gmat2cell(Gmat)
676	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
677	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
678	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
679	Wt = np.array([255,255,255])
680	Rd = np.array([255,0,0])
681	Gr = np.array([0,255,0])
682	wxGreen = wx.Colour(0,255,0)
683	Bl = np.array([0,0,255])
684	Or = np.array([255,128,0])
685	wxOrange = wx.Colour(255,128,0)
686	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]])
687	uEdges = np.array([
688	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
689	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
690	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
691	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
692
693	def FillHKLRC():
694	sumFo2 = 0.
695	sumDF2 = 0.
696	sumFo = 0.
697	sumDF = 0.
698	R = np.zeros(len(hklRef))
699	C = []
700	HKL = []
701	RC = []
702	for i,refl in enumerate(hklRef):
703	H = refl[:3]
704	if 'HKLF' in Name:
705	Fosq,sig,Fcsq = refl[5+Super:8+Super]
706	if refl[3+Super] < 0:
707	Fosq,sig,Fcsq = [0,1,0]
708	else:
709	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
710	sumFo2 += Fosq
711	sumDF2 += abs(Fosq-Fcsq)
712	if Fosq > 0.:
713	sumFo += np.sqrt(Fosq)
714	sumDF += abs(np.sqrt(Fosq)-np.sqrt(Fcsq))
715	if Super:
716	HKL.append(H+SuperVec*refl[3])
717	else:
718	HKL.append(H)
719	if Data['Type'] == 'Unit':
720	R[i] = 0.1
721	C.append(Gr)
722	elif Data['Type'] == 'Fosq':
723	if Fosq > 0:
724	R[i] = Fosq
725	C.append(Gr)
726	else:
727	R[i] = -Fosq
728	C.append(Rd)
729	elif Data['Type'] == 'Fo':
730	if Fosq > 0:
731	R[i] = np.sqrt(Fosq)
732	C.append(Gr)
733	else:
734	R[i] = np.sqrt(-Fosq)
735	C.append(Rd)
736	elif Data['Type'] == 'dFsq/sig':
737	dFsig = (Fosq-Fcsq)/sig
738	if dFsig > 0:
739	R[i] = dFsig
740	C.append(Gr)
741	else:
742	R[i] = -dFsig
743	C.append(Rd)
744	elif Data['Type'] == 'dFsq':
745	dF = Fosq-Fcsq
746	if dF > 0:
747	R[i] = dF
748	C.append(Gr)
749	else:
750	R[i] = -dF
751	C.append(Rd)
752	R /= np.max(R)
753	R *= Data['Scale']
754	R = np.where(R<1.e-5,1.e-5,R)
755	if Data['Iscale']:
756	R = np.where(R<=1.,R,1.)
757	C = np.array(C)
758	C = (C.T*R).T
759	R = np.ones_like(R)*0.05
760	RF = 100.
761	RF2 = 100.
762	if sumFo and sumDF:
763	RF = 100.*sumDF/sumFo
764	RF2 = 100.*sumDF2/sumFo2
765	return HKL,zip(list(R),C),RF,RF2
766
767	def GetTruePosition(xy):
768	View = glGetIntegerv(GL_VIEWPORT)
769	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
770	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
771	Zmax = 1.
772	xy = [int(xy[0]),int(View[3]-xy[1])]
773	for i,ref in enumerate(hklRef):
774	h,k,l = ref[:3]
775	try:
776	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
777	XY = [int(X),int(Y)]
778	if np.allclose(xy,XY,atol=10) and Z < Zmax:
779	Zmax = Z
780	return [int(h),int(k),int(l)]
781	except ValueError:
782	return [int(h),int(k),int(l)]
783
784
785	def SetTranslation(newxy):
786	#first get translation vector in screen coords.
787	oldxy = drawingData['oldxy']
788	if not len(oldxy): oldxy = list(newxy)
789	dxy = newxy-oldxy
790	drawingData['oldxy'] = list(newxy)
791	V = np.array([-dxy[0],dxy[1],0.])
792	#then transform to rotated crystal coordinates & apply to view point
793	Q = drawingData['Quaternion']
794	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
795	Tx,Ty,Tz = drawingData['viewPoint'][0]
796	Tx += V[0]*0.1
797	Ty += V[1]*0.1
798	Tz += V[2]*0.1
799	drawingData['viewPoint'][0] = np.array([Tx,Ty,Tz])
800
801	def SetRotation(newxy):
802	'Perform a rotation in x-y space due to a left-mouse drag'
803	#first get rotation vector in screen coords. & angle increment
804	oldxy = drawingData['oldxy']
805	if not len(oldxy): oldxy = list(newxy)
806	dxy = newxy-oldxy
807	drawingData['oldxy'] = list(newxy)
808	V = np.array([dxy[1],dxy[0],0.])
809	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
810	if not A: return # nothing changed, nothing to do
811	# next transform vector back to xtal coordinates via inverse quaternion
812	# & make new quaternion
813	Q = drawingData['Quaternion']
814	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
815	DQ = G2mth.AVdeg2Q(A,V)
816	Q = G2mth.prodQQ(Q,DQ)
817	drawingData['Quaternion'] = Q
818	# finally get new view vector - last row of rotation matrix
819	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
820	VD /= np.sqrt(np.sum(VD**2))
821	drawingData['viewDir'] = VD
822
823	def SetRotationZ(newxy):
824	#first get rotation vector (= view vector) in screen coords. & angle increment
825	View = glGetIntegerv(GL_VIEWPORT)
826	cent = [View[2]/2,View[3]/2]
827	oldxy = drawingData['oldxy']
828	if not len(oldxy): oldxy = list(newxy)
829	dxy = newxy-oldxy
830	drawingData['oldxy'] = list(newxy)
831	V = drawingData['viewDir']
832	A = [0,0]
833	A[0] = dxy[1]*.25
834	A[1] = dxy[0]*.25
835	if newxy[0] > cent[0]:
836	A[0] *= -1
837	if newxy[1] < cent[1]:
838	A[1] *= -1
839	# next transform vector back to xtal coordinates & make new quaternion
840	Q = drawingData['Quaternion']
841	V = np.inner(Amat,V)
842	Qx = G2mth.AVdeg2Q(A[0],V)
843	Qy = G2mth.AVdeg2Q(A[1],V)
844	Q = G2mth.prodQQ(Q,Qx)
845	Q = G2mth.prodQQ(Q,Qy)
846	drawingData['Quaternion'] = Q
847
848	def OnMouseDown(event):
849	xy = event.GetPosition()
850	drawingData['oldxy'] = list(xy)
851
852	def OnMouseMove(event):
853	if event.ShiftDown(): #don't want any inadvertant moves when picking
854	return
855	newxy = event.GetPosition()
856
857	if event.Dragging():
858	if event.LeftIsDown():
859	SetRotation(newxy)
860	Q = drawingData['Quaternion']
861	elif event.RightIsDown():
862	SetTranslation(newxy)
863	Tx,Ty,Tz = drawingData['viewPoint'][0]
864	elif event.MiddleIsDown():
865	SetRotationZ(newxy)
866	Q = drawingData['Quaternion']
867	Draw('move')
868	else:
869	hkl = GetTruePosition(newxy)
870	if hkl:
871	h,k,l = hkl
872	Page.canvas.SetToolTipString('%d,%d,%d'%(h,k,l))
873	G2frame.G2plotNB.status.SetStatusText('hkl = %d,%d,%d'%(h,k,l),1)
874
875	def OnMouseWheel(event):
876	if event.ShiftDown():
877	return
878	drawingData['cameraPos'] += event.GetWheelRotation()/120.
879	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
880	Draw('wheel')
881
882	def SetBackground():
883	R,G,B,A = Page.camera['backColor']
884	glClearColor(R,G,B,A)
885	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
886
887	def SetLights():
888	glEnable(GL_DEPTH_TEST)
889	glShadeModel(GL_SMOOTH)
890	glEnable(GL_LIGHTING)
891	glEnable(GL_LIGHT0)
892	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
893	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
894	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
895
896	def RenderBox(x,y,z):
897	xyz = np.array([x,y,z])
898	glEnable(GL_COLOR_MATERIAL)
899	glLineWidth(1)
900	glPushMatrix()
901	glTranslate(x,y,z)
902	glColor4ubv([0,0,0,0])
903	glBegin(GL_LINES)
904	for line,color in zip(uEdges,uColors):
905	glColor3ubv(color)
906	glVertex3fv(line[0])
907	glVertex3fv(line[1])
908	glEnd()
909	glPopMatrix()
910	glColor4ubv([0,0,0,0])
911	glDisable(GL_COLOR_MATERIAL)
912
913	def RenderUnitVectors(x,y,z,labxyz=['','','']):
914	xyz = np.array([x,y,z])
915	glEnable(GL_COLOR_MATERIAL)
916	glLineWidth(1)
917	glPushMatrix()
918	glTranslate(x,y,z)
919	glBegin(GL_LINES)
920	for line,color in zip(uEdges,uColors)[:3]:
921	glColor3ubv(color)
922	glVertex3fv([0,0,0])
923	# glVertex3fv(-line[1])
924	glVertex3fv(line[1])
925	glEnd()
926	glRotate(180,1,0,0) #fix to flip about x-axis
927	for ix,txt in enumerate(labxyz):
928	if txt:
929	pos = uEdges[ix][1]
930	glTranslate(pos[0],-1.5*pos[1],-pos[2])
931	text = gltext.TextElement(text=txt,font=Font)
932	text.draw_text(scale=0.05)
933	glTranslate(-pos[0],1.5*pos[1],pos[2])
934	glPopMatrix()
935	glColor4ubv([0,0,0,0])
936	glDisable(GL_COLOR_MATERIAL)
937
938	def RenderDots(XYZ,RC):
939	glEnable(GL_COLOR_MATERIAL)
940	XYZ = np.array(XYZ)
941	glPushMatrix()
942	for xyz,rc in zip(XYZ,RC):
943	x,y,z = xyz
944	r,c = rc
945	glColor3ubv(c)
946	glPointSize(r*50)
947	glBegin(GL_POINTS)
948	glVertex3fv(xyz)
949	glEnd()
950	glPopMatrix()
951	glColor4ubv([0,0,0,0])
952	glDisable(GL_COLOR_MATERIAL)
953
954	def Draw(caller=''):
955	#useful debug?
956	# if caller:
957	# print caller
958	# end of useful debug
959	VS = np.array(Page.canvas.GetSize())
960	aspect = float(VS[0])/float(VS[1])
961	cPos = drawingData['cameraPos']
962	Zclip = drawingData['Zclip']*cPos/20.
963	if Data['Zone']:
964	Zclip = 0.1
965	Q = drawingData['Quaternion']
966	Tx,Ty,Tz = drawingData['viewPoint'][0][:3]
967	G,g = G2lat.cell2Gmat(cell)
968	GS = G
969	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
970	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
971	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
972
973	HKL,RC,RF,RF2 = FillHKLRC()
974	G2frame.G2plotNB.status.SetStatusText \
975	('Plot type = %s for %s; RF = %6.2f%%, RF%s = %6.2f%%'%(Data['Type'],Name,RF,super2,RF2),1)
976
977	SetBackground()
978	glInitNames()
979	glPushName(0)
980
981	glMatrixMode(GL_PROJECTION)
982	glLoadIdentity()
983	glViewport(0,0,VS[0],VS[1])
984	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
985	gluLookAt(0,0,cPos,0,0,0,0,1,0)
986	SetLights()
987
988	glMatrixMode(GL_MODELVIEW)
989	glLoadIdentity()
990	matRot = G2mth.Q2Mat(Q)
991	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
992	glMultMatrixf(matRot.T)
993	glMultMatrixf(B4mat.T)
994	glTranslate(-Tx,-Ty,-Tz)
995	x,y,z = drawingData['viewPoint'][0]
996	if ifBox:
997	RenderBox(x,y,z)
998	else:
999	RenderUnitVectors(x,y,z)
1000	RenderUnitVectors(0,0,0,labxyz=['h','k','l'])
1001	RenderDots(HKL,RC)
1002	time0 = time.time()
1003	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
1004	Page.canvas.SwapBuffers()
1005
1006	# PlotStructure execution starts here (N.B. initialization above)
1007	try:
1008	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
1009	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1010	except ValueError:
1011	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
1012	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
1013	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1014	Page.views = False
1015	view = False
1016	altDown = False
1017	Font = Page.GetFont()
1018	Page.SetFocus()
1019	Page.Choice = None
1020	choice = [' save as/key:','jpeg','tiff','bmp','h: view down h','k: view down k','l: view down l',
1021	'z: zero zone toggle','c: reset to default','o: set view point = 0,0,0','b: toggle box ','+: increase scale','-: decrease scale',
1022	'f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
1023	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
1024	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
1025	cb.SetValue(' save as/key:')
1026	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
1027	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
1028	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
1029	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
1030	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
1031	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
1032	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
1033	Page.camera['position'] = drawingData['cameraPos']
1034	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
1035	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
1036	Page.controls = Data
1037	try:
1038	Page.canvas.SetCurrent()
1039	except:
1040	pass
1041	Draw('main')
1042	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
1043
1044
1045	################################################################################
1046	##### PlotPatterns
1047	################################################################################
1048
1049	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
1050	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
1051	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
1052	plotting available.
1053	'''
1054	global exclLines
1055	global DifLine
1056	global Ymax
1057	global Pattern
1058	plottype = plotType
1059	if not G2frame.PatternId:
1060	return
1061	if 'PKS' in plottype:
1062	PlotPowderLines(G2frame)
1063	return
1064	#patch
1065	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
1066	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
1067	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
1068	'refDelt':0.01,})
1069	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
1070	#end patch
1071	def OnPlotKeyPress(event):
1072	try: #one way to check if key stroke will work on plot
1073	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1074	except TypeError:
1075	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1076	return
1077	newPlot = False
1078	if event.key == 'w':
1079	G2frame.Weight = not G2frame.Weight
1080	if not G2frame.Weight and 'PWDR' in plottype:
1081	G2frame.SinglePlot = True
1082	newPlot = True
1083	elif event.key == 'e' and 'SASD' in plottype:
1084	G2frame.ErrorBars = not G2frame.ErrorBars
1085	elif event.key == 'b':
1086	G2frame.SubBack = not G2frame.SubBack
1087	if not G2frame.SubBack:
1088	G2frame.SinglePlot = True
1089	elif event.key == 'n':
1090	if G2frame.Contour:
1091	pass
1092	else:
1093	G2frame.logPlot = not G2frame.logPlot
1094	if not G2frame.logPlot:
1095	Pattern[0]['Offset'][0] = 0
1096	newPlot = True
1097	elif event.key == 's' and 'PWDR' in plottype:
1098	if G2frame.Contour:
1099	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1100	choice.sort()
1101	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1102	if dlg.ShowModal() == wx.ID_OK:
1103	sel = dlg.GetSelection()
1104	G2frame.ContourColor = choice[sel]
1105	else:
1106	G2frame.ContourColor = 'Paired'
1107	dlg.Destroy()
1108	elif G2frame.SinglePlot:
1109	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1110	if G2frame.plotStyle['sqrtPlot']:
1111	Pattern[0]['delOffset'] = .002
1112	Pattern[0]['refOffset'] = -1.0
1113	Pattern[0]['refDelt'] = .001
1114	else:
1115	Pattern[0]['delOffset'] = .02
1116	Pattern[0]['refOffset'] = -1.0
1117	Pattern[0]['refDelt'] = .01
1118	newPlot = True
1119	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1120	if G2frame.Contour:
1121	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1122	elif Pattern[0]['Offset'][0] < 100.:
1123	Pattern[0]['Offset'][0] += 1.
1124	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1125	if G2frame.Contour:
1126	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1127	elif Pattern[0]['Offset'][0] > 0.:
1128	Pattern[0]['Offset'][0] -= 1.
1129	elif event.key == 'l' and not G2frame.SinglePlot:
1130	Pattern[0]['Offset'][1] -= 1.
1131	elif event.key == 'r' and not G2frame.SinglePlot:
1132	Pattern[0]['Offset'][1] += 1.
1133	elif event.key == 'o' and not G2frame.SinglePlot:
1134	G2frame.Cmax = 1.0
1135	Pattern[0]['Offset'] = [0,0]
1136	elif event.key == 'c' and 'PWDR' in plottype:
1137	newPlot = True
1138	if not G2frame.Contour:
1139	G2frame.SinglePlot = False
1140	Pattern[0]['Offset'] = [0.,0.]
1141	else:
1142	G2frame.SinglePlot = True
1143	G2frame.Contour = not G2frame.Contour
1144	elif event.key == 'q':
1145	if 'PWDR' in plottype:
1146	newPlot = True
1147	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1148	G2frame.plotStyle['dPlot'] = False
1149	elif 'SASD' in plottype:
1150	newPlot = True
1151	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1152	elif event.key == 't' and 'PWDR' in plottype:
1153	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1154	G2frame.plotStyle['qPlot'] = False
1155	newPlot = True
1156	elif event.key == 'm':
1157	G2frame.plotStyle['sqrtPlot'] = False
1158	G2frame.SinglePlot = not G2frame.SinglePlot
1159	newPlot = True
1160	elif event.key in ['+','=']:
1161	G2frame.plusPlot = not G2frame.plusPlot
1162	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1163	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1164	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1165	'mitchell','sinc','lanczos']
1166	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1167	if dlg.ShowModal() == wx.ID_OK:
1168	sel = dlg.GetSelection()
1169	G2frame.Interpolate = choice[sel]
1170	else:
1171	G2frame.Interpolate = 'nearest'
1172	dlg.Destroy()
1173	else:
1174	# print 'no binding for key',event.key
1175	#GSASIIpath.IPyBreak()
1176	return
1177	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1178
1179	def OnMotion(event):
1180	xpos = event.xdata
1181	if xpos: #avoid out of frame mouse position
1182	ypos = event.ydata
1183	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1184	try:
1185	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1186	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1187	q = xpos
1188	dsp = 2.*np.pi/q
1189	try:
1190	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1191	except ValueError: #avoid bad value in asin beyond upper limit
1192	pass
1193	elif 'SASD' in plottype:
1194	q = xpos
1195	dsp = 2.*np.pi/q
1196	elif G2frame.plotStyle['dPlot']:
1197	dsp = xpos
1198	q = 2.*np.pi/dsp
1199	xpos = G2lat.Dsp2pos(Parms,xpos)
1200	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1201	xpos = X[xpos]
1202	dsp = G2lat.Pos2dsp(Parms,xpos)
1203	q = 2.*np.pi/dsp
1204	else:
1205	dsp = G2lat.Pos2dsp(Parms,xpos)
1206	q = 2.*np.pi/dsp
1207	if G2frame.Contour: #PWDR only
1208	if 'C' in Parms['Type'][0]:
1209	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1210	else:
1211	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1212	else:
1213	if 'C' in Parms['Type'][0]:
1214	if 'PWDR' in plottype:
1215	if G2frame.plotStyle['sqrtPlot']:
1216	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1217	else:
1218	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1219	elif 'SASD' in plottype:
1220	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1221	else:
1222	if G2frame.plotStyle['sqrtPlot']:
1223	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1224	else:
1225	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1226	if G2frame.itemPicked:
1227	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1228	if G2frame.PickId:
1229	found = []
1230	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1231	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1232	'PWDR' in pickIdText:
1233	indx = -1
1234	if pickIdText in ['Index Peak List','Unit Cells List',]:
1235	indx = -2
1236	if len(G2frame.HKL):
1237	view = Page.toolbar._views.forward()[0][:2]
1238	wid = view[1]-view[0]
1239	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1240	if len(found):
1241	if len(found[0]) > 6: #SS reflections
1242	h,k,l,m = found[0][:4]
1243	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1244	else:
1245	h,k,l = found[0][:3]
1246	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1247	else:
1248	Page.canvas.SetToolTipString('')
1249
1250	except TypeError:
1251	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1252
1253	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1254	olderr = np.seterr(invalid='ignore')
1255
1256	def OnPick(event):
1257	'''Respond to an item being picked. This usually means that the item
1258	will be dragged with the mouse.
1259	'''
1260	def OnDragMarker(event):
1261	'''Respond to dragging of a plot Marker
1262	'''
1263	Page.canvas.restore_region(savedplot)
1264	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1265	Page.figure.gca().draw_artist(G2frame.itemPicked)
1266	Page.canvas.blit(Page.figure.gca().bbox)
1267
1268	def OnDragLine(event):
1269	'''Respond to dragging of a plot line
1270	'''
1271	Page.canvas.restore_region(savedplot)
1272	coords = G2frame.itemPicked.get_data()
1273	coords[0][0] = coords[0][1] = event.xdata
1274	coords = G2frame.itemPicked.set_data(coords)
1275	Page.figure.gca().draw_artist(G2frame.itemPicked)
1276	Page.canvas.blit(Page.figure.gca().bbox)
1277
1278	if G2frame.itemPicked is not None: return
1279	PatternId = G2frame.PatternId
1280	try:
1281	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1282	except TypeError:
1283	return
1284	PickId = G2frame.PickId
1285	pick = event.artist
1286	mouse = event.mouseevent
1287	xpos = pick.get_xdata()
1288	ypos = pick.get_ydata()
1289	ind = event.ind
1290	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1291	# convert from plot units
1292	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1293	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1294	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1295	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1296	if G2frame.plotStyle['sqrtPlot']:
1297	xy[1] = xy[1]**2
1298	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1299	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1300	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1301	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1302	data['peaks'].append(XY)
1303	data['sigDict'] = {} #now invalid
1304	G2pdG.UpdatePeakGrid(G2frame,data)
1305	PlotPatterns(G2frame,plotType=plottype)
1306	else: #picked a peak list line
1307	G2frame.itemPicked = pick
1308	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1309	if ind.all() != [0]: #picked a data point
1310	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1311	data = G2frame.PatternTree.GetItemPyData(LimitId)
1312	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1313	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1314	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1315	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1316	if G2frame.ifGetExclude:
1317	excl = [0,0]
1318	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1319	excl[1] = excl[0]+0.1
1320	data.append(excl)
1321	G2frame.ifGetExclude = False
1322	else:
1323	if mouse.button==1:
1324	data[1][0] = min(xy[0],data[1][1])
1325	if mouse.button==3:
1326	data[1][1] = max(xy[0],data[1][0])
1327	G2frame.PatternTree.SetItemPyData(LimitId,data)
1328	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1329	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1330	else: #picked a limit line
1331	# prepare to animate move of line
1332	G2frame.itemPicked = pick
1333	pick.set_linestyle(':') # set line as dotted
1334	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1335	Plot = Page.figure.gca()
1336	Page.canvas.draw() # refresh without dotted line & save bitmap
1337	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1338	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1339	pick.set_linestyle('--') # back to dashed
1340
1341	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1342	if ind.all() != [0]: #picked a data point
1343	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1344	data = G2frame.PatternTree.GetItemPyData(LimitId)
1345	if mouse.button==1:
1346	data[1][0] = min(xy[0],data[1][1])
1347	if mouse.button==3:
1348	data[1][1] = max(xy[0],data[1][0])
1349	G2frame.PatternTree.SetItemPyData(LimitId,data)
1350	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1351	else: #picked a limit line
1352	G2frame.itemPicked = pick
1353	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1354	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1355	):
1356	G2frame.itemPicked = pick
1357	pick = str(pick)
1358	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1359	# selected a fixed background point. Can move it or delete it.
1360	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1361	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1362	break
1363	# mode will be 'Add' or 'Move' or 'Del'
1364	if pick.get_marker() == 'D':
1365	# find the closest point
1366	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1367	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1368	G2frame.fixPtMarker = d2.index(min(d2))
1369	if mode == 'Move':
1370	# animate move of FixedBkg marker
1371	G2frame.itemPicked = pick
1372	pick.set_marker('\|') # change the point appearance
1373	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1374	Plot = Page.figure.gca()
1375	Page.canvas.draw() # refresh with changed point & save bitmap
1376	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1377	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1378	pick.set_marker('D') # put it back
1379	elif mode == 'Del':
1380	del backDict['FixedPoints'][G2frame.fixPtMarker]
1381	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1382	return
1383	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1384	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1385	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1386	if G2frame.cid is not None: # if there is a drag connection, delete it
1387	Page.canvas.mpl_disconnect(G2frame.cid)
1388	G2frame.cid = None
1389	if not G2frame.PickId:
1390	return
1391	PickId = G2frame.PickId # points to item in tree
1392	# GSASIIpath.IPyBreak()
1393	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1394	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1395	return
1396	# Background page, deal with fixed background points
1397	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1398	return
1399	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1400	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1401	try:
1402	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1403	except TypeError:
1404	return
1405	# unit conversions
1406	xy = [event.xdata,event.ydata]
1407	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1408	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1409	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1410	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1411	if G2frame.plotStyle['sqrtPlot']:
1412	xy[1] = xy[1]**2
1413	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1414	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1415	break
1416	if mode == 'Add':
1417	backDict['FixedPoints'].append(xy)
1418	Plot = Page.figure.gca()
1419	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1420	Page.canvas.draw()
1421	return
1422	elif G2frame.itemPicked is not None: # end of drag in move
1423	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1424	G2frame.itemPicked = None
1425	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1426	return
1427
1428	if G2frame.itemPicked is None: return
1429	if str(DifLine[0]) == str(G2frame.itemPicked):
1430	data = G2frame.PatternTree.GetItemPyData(PickId)
1431	ypos = event.ydata
1432	Pattern[0]['delOffset'] = -ypos/Ymax
1433	G2frame.itemPicked = None
1434	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1435	return
1436	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1437	xpos = event.xdata
1438	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1439	lines = []
1440	for line in G2frame.Lines:
1441	lines.append(line.get_xdata()[0])
1442	try:
1443	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1444	except ValueError:
1445	lineNo = -1
1446	if lineNo in [0,1] or lineNo in exclLines:
1447	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1448	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1449	id = lineNo/2+1
1450	id2 = lineNo%2
1451	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1452	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1453	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1454	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1455	else:
1456	limits[id][id2] = xpos
1457	if id > 1 and limits[id][0] > limits[id][1]:
1458	limits[id].reverse()
1459	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1460	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1461	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1462	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1463	elif lineNo > 1:
1464	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1465	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1466	if event.button == 3:
1467	del peaks['peaks'][lineNo-2]
1468	else:
1469	if G2frame.plotStyle['qPlot']:
1470	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1471	elif G2frame.plotStyle['dPlot']:
1472	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1473	else:
1474	peaks['peaks'][lineNo-2][0] = xpos
1475	peaks['sigDict'] = {} #no longer valid
1476	G2pdG.UpdatePeakGrid(G2frame,peaks)
1477	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1478	lines = []
1479	for line in G2frame.Lines:
1480	lines.append(line.get_xdata()[0])
1481	try:
1482	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1483	except ValueError:
1484	lineNo = -1
1485	if lineNo in [0,1]:
1486	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1487	data = G2frame.PatternTree.GetItemPyData(LimitId)
1488	data[1][lineNo] = xpos
1489	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1490	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1491	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1492	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1493	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')
1494	# GSASIIpath.IPyBreak()
1495	if Id:
1496	Phases = G2frame.PatternTree.GetItemPyData(Id)
1497	pick = str(G2frame.itemPicked).split('(',1)[1][:-1]
1498	if 'line' not in pick: #avoid data points, etc.
1499	data = G2frame.PatternTree.GetItemPyData(PatternId)
1500	num = Phases.keys().index(pick)
1501	if num:
1502	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1503	else: #1st row of refl ticks
1504	data[0]['refOffset'] = event.ydata
1505	PlotPatterns(G2frame,plotType=plottype)
1506	G2frame.itemPicked = None
1507
1508	# beginning PlotPatterns execution
1509	try:
1510	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1511	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1512	Plot = Page.figure.gca() #get previous powder plot & get limits
1513	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1514	Page.figure.clf()
1515	Plot = Page.figure.gca() #get a fresh plot after clf()
1516	except ValueError:
1517	if plottype == 'SASD':
1518	G2frame.logPlot = True
1519	G2frame.ErrorBars = True
1520	newPlot = True
1521	G2frame.Cmax = 1.0
1522	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1523	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1524	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1525	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1526	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1527	Page.canvas.mpl_connect('pick_event', OnPick)
1528	Page.canvas.mpl_connect('button_release_event', OnRelease)
1529	Page.canvas.mpl_connect('button_press_event',OnPress)
1530	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1531	Page.SetFocus()
1532	G2frame.G2plotNB.status.DestroyChildren()
1533	if G2frame.Contour:
1534	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1535	'i: interpolation method','s: color scheme','c: contour off')
1536	else:
1537	if G2frame.logPlot:
1538	if 'PWDR' in plottype:
1539	if G2frame.SinglePlot:
1540	Page.Choice = (' key press','n: log(I) off',
1541	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1542	'm: toggle multidata plot','w: toggle divide by sig','+: toggle selection')
1543	else:
1544	Page.Choice = (' key press','n: log(I) off',
1545	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1546	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1547	'm: toggle multidata plot','w: toggle divide by sig','+: toggle selection')
1548	elif 'SASD' in plottype:
1549	if G2frame.SinglePlot:
1550	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1551	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: toggle selection')
1552	else:
1553	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1554	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1555	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: toggle selection')
1556	else:
1557	if 'PWDR' in plottype:
1558	if G2frame.SinglePlot:
1559	Page.Choice = (' key press',
1560	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1561	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1562	'w: toggle divide by sig','+: no selection')
1563	else:
1564	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1565	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1566	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1567	'w: toggle divide by sig','+: no selection')
1568	elif 'SASD' in plottype:
1569	if G2frame.SinglePlot:
1570	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1571	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1572	else:
1573	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1574	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1575	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1576	G2frame.cid = None
1577	Page.keyPress = OnPlotKeyPress
1578	PickId = G2frame.PickId
1579	PatternId = G2frame.PatternId
1580	colors=['b','g','r','c','m','k']
1581	Lines = []
1582	exclLines = []
1583	if G2frame.SinglePlot and PatternId:
1584	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1585	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1586	PlotList = [Pattern,]
1587	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1588	G2frame.PatternId, 'Instrument Parameters'))
1589	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1590	ParmList = [Parms,]
1591	SampleList = [Sample,]
1592	Title = Pattern[-1]
1593	else:
1594	Title = os.path.split(G2frame.GSASprojectfile)[1]
1595	PlotList = []
1596	ParmList = []
1597	SampleList = []
1598	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1599	while item:
1600	if plottype in G2frame.PatternTree.GetItemText(item):
1601	Pattern = G2frame.PatternTree.GetItemPyData(item)
1602	if len(Pattern) < 3: # put name on end if needed
1603	Pattern.append(G2frame.PatternTree.GetItemText(item))
1604	if 'Offset' not in Pattern[0]: #plot offset data
1605	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1606	PlotList.append(Pattern)
1607	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1608	item,'Instrument Parameters'))[0])
1609	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1610	item, 'Sample Parameters')))
1611	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1612	lenX = 0
1613	Ymax = None
1614	for Pattern in PlotList:
1615	xye = Pattern[1]
1616	if xye[1] is None: continue
1617	if Ymax is None: Ymax = max(xye[1])
1618	Ymax = max(Ymax,max(xye[1]))
1619	if Ymax is None: return # nothing to plot
1620	offsetX = Pattern[0]['Offset'][1]
1621	offsetY = Pattern[0]['Offset'][0]
1622	if G2frame.logPlot:
1623	Title = 'log('+Title+')'
1624	Plot.set_title(Title)
1625	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1626	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1627	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1628	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1629	else:
1630	if 'C' in ParmList[0]['Type'][0]:
1631	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1632	else:
1633	if G2frame.Contour:
1634	Plot.set_xlabel(r'Channel no.',fontsize=16)
1635	else:
1636	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1637	if G2frame.Weight:
1638	if 'PWDR' in plottype:
1639	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1640	elif 'SASD' in plottype:
1641	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1642	else:
1643	if 'C' in ParmList[0]['Type'][0]:
1644	if 'PWDR' in plottype:
1645	if G2frame.plotStyle['sqrtPlot']:
1646	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1647	else:
1648	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1649	elif 'SASD' in plottype:
1650	if G2frame.sqPlot:
1651	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1652	else:
1653	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1654	else:
1655	if G2frame.plotStyle['sqrtPlot']:
1656	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1657	else:
1658	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1659	if G2frame.Contour:
1660	ContourZ = []
1661	ContourY = []
1662	Nseq = 0
1663	for N,Pattern in enumerate(PlotList):
1664	Parms = ParmList[N]
1665	Sample = SampleList[N]
1666	if 'C' in Parms['Type'][0]:
1667	wave = G2mth.getWave(Parms)
1668	else:
1669	difC = Parms['difC'][1]
1670	ifpicked = False
1671	LimitId = 0
1672	if Pattern[1] is None: continue # skip over uncomputed simulations
1673	xye = ma.array(ma.getdata(Pattern[1]))
1674	Zero = Parms.get('Zero',[0.,0.])[1]
1675	if PickId:
1676	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1677	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1678	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1679	excls = limits[2:]
1680	for excl in excls:
1681	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1682	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1683	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1684	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1685	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1686	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1687	X = G2lat.Pos2dsp(Parms,xye[0])
1688	else:
1689	X = xye[0]
1690	if not lenX:
1691	lenX = len(X)
1692	if 'PWDR' in plottype:
1693	if G2frame.plotStyle['sqrtPlot']:
1694	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1695	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1696	np.seterr(invalid=olderr['invalid'])
1697	else:
1698	Y = xye[1]+offsetYNYmax/100.0
1699	elif 'SASD' in plottype:
1700	B = xye[5]
1701	if G2frame.sqPlot:
1702	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1703	else:
1704	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1705	if LimitId and ifpicked:
1706	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1707	lims = limits[1]
1708	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1709	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1710	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1711	lims = G2lat.Pos2dsp(Parms,lims)
1712	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1713	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1714	for i,item in enumerate(limits[2:]):
1715	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1716	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1717	exclLines += [2i+2,2i+3]
1718	if G2frame.Contour:
1719	if lenX == len(X):
1720	ContourY.append(N)
1721	ContourZ.append(Y)
1722	if 'C' in ParmList[0]['Type'][0]:
1723	ContourX = X
1724	else: #'T'OF
1725	ContourX = range(lenX)
1726	Nseq += 1
1727	Plot.set_ylabel('Data sequence',fontsize=12)
1728	else:
1729	if G2frame.plusPlot:
1730	pP = '+'
1731	else:
1732	pP = ''
1733	if 'SASD' in plottype and G2frame.logPlot:
1734	X = (1.01)(offsetXN)
1735	else:
1736	X += offsetX.005N
1737	Xum = ma.getdata(X)
1738	DifLine = ['']
1739	if ifpicked:
1740	if G2frame.plotStyle['sqrtPlot']:
1741	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1742	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1743	np.seterr(invalid=olderr['invalid'])
1744	else:
1745	Z = xye[3]+offsetYNYmax/100.0
1746	if 'PWDR' in plottype:
1747	if G2frame.plotStyle['sqrtPlot']:
1748	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1749	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1750	np.seterr(invalid=olderr['invalid'])
1751	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1752	else:
1753	W = xye[4]+offsetYNYmax/100.0
1754	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1755	elif 'SASD' in plottype:
1756	if G2frame.sqPlot:
1757	W = xye[4]X*4
1758	Z = xye[3]X*4
1759	B = BX*4
1760	else:
1761	W = xye[4]
1762	if G2frame.SubBack:
1763	YB = Y-B
1764	ZB = Z
1765	else:
1766	YB = Y
1767	ZB = Z+B
1768	Plot.set_yscale("log",nonposy='mask')
1769	if np.any(W>0.):
1770	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1771	else:
1772	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1773	if G2frame.logPlot:
1774	if 'PWDR' in plottype:
1775	Plot.set_yscale("log",nonposy='mask')
1776	Plot.plot(X,Y,colors[N%6]+pP,picker=3.,clip_on=False)
1777	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1778	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1779	elif 'SASD' in plottype:
1780	Plot.set_xscale("log",nonposx='mask')
1781	Ibeg = np.searchsorted(X,limits[1][0])
1782	Ifin = np.searchsorted(X,limits[1][1])
1783	if G2frame.Weight:
1784	Plot.set_yscale("linear")
1785	DS = (YB-ZB)*np.sqrt(xye[2])
1786	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1787	Plot.axhline(0.,color=wx.BLACK)
1788	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1789	else:
1790	Plot.set_yscale("log",nonposy='mask')
1791	if G2frame.ErrorBars:
1792	if G2frame.sqPlot:
1793	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1794	ecolor=colors[N%6],picker=3.,clip_on=False)
1795	else:
1796	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1797	ecolor=colors[N%6],picker=3.,clip_on=False)
1798	else:
1799	Plot.plot(X,YB,colors[N%6]+pP,picker=3.,clip_on=False)
1800	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1801	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1802	elif G2frame.Weight and 'PWDR' in plottype:
1803	DY = xye[1]*np.sqrt(xye[2])
1804	Ymax = max(DY)
1805	DZ = xye[3]*np.sqrt(xye[2])
1806	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1807	ObsLine = Plot.plot(X,DY,colors[N%6]+pP,picker=3.,clip_on=False) #Io/sig(Io)
1808	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1809	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1810	Plot.axhline(0.,color=wx.BLACK)
1811	else:
1812	if G2frame.SubBack:
1813	if 'PWDR' in plottype:
1814	Plot.plot(Xum,Y-W,colors[N%6]+pP,picker=False,clip_on=False) #Io-Ib
1815	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1816	else:
1817	Plot.plot(X,YB,colors[N%6]+pP,picker=3.,clip_on=False)
1818	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1819	else:
1820	if 'PWDR' in plottype:
1821	ObsLine = Plot.plot(Xum,Y,colors[N%6]+pP,picker=3.,clip_on=False) #Io
1822	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1823	else:
1824	Plot.plot(X,YB,colors[N%6]+pP,picker=3.,clip_on=False)
1825	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1826	if 'PWDR' in plottype:
1827	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1828	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1829	Plot.axhline(0.,color=wx.BLACK)
1830	Page.canvas.SetToolTipString('')
1831	if PickId:
1832	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1833	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1834	Page.canvas.SetToolTipString(tip)
1835	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1836	for item in data['peaks']:
1837	if G2frame.plotStyle['qPlot']:
1838	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1839	elif G2frame.plotStyle['dPlot']:
1840	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1841	else:
1842	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1843	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1844	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1845	Page.canvas.SetToolTipString(tip)
1846	data = G2frame.LimitsTable.GetData()
1847
1848	else: #not picked
1849	if G2frame.logPlot:
1850	if 'PWDR' in plottype:
1851	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1852	elif 'SASD' in plottype:
1853	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1854	else:
1855	if 'PWDR' in plottype:
1856	Plot.plot(X,Y,colors[N%6],picker=False)
1857	elif 'SASD' in plottype:
1858	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1859	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1860
1861	if G2frame.logPlot and 'PWDR' in plottype:
1862	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1863	if PickId and not G2frame.Contour:
1864	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1865	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1866	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1867	if not len(peaks): return # are there any peaks?
1868	for peak in peaks[0]:
1869	if peak[2]:
1870	if G2frame.plotStyle['qPlot']:
1871	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1872	if G2frame.plotStyle['dPlot']:
1873	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1874	else:
1875	Plot.axvline(peak[0],color='b')
1876	for hkl in G2frame.HKL:
1877	clr = 'r'
1878	if len(hkl) > 6 and hkl[3]:
1879	clr = 'g'
1880	if G2frame.plotStyle['qPlot']:
1881	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1882	if G2frame.plotStyle['dPlot']:
1883	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1884	else:
1885	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1886	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1887	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1888	refColors=['b','r','c','g','m','k']
1889	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1890	for pId,phase in enumerate(Phases):
1891	if 'list' in str(type(Phases[phase])):
1892	continue
1893	peaks = Phases[phase].get('RefList',[])
1894	if not len(peaks):
1895	continue
1896	if Phases[phase].get('Super',False):
1897	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1898	else:
1899	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1900	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1901	if G2frame.plotStyle['qPlot']:
1902	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1903	elif G2frame.plotStyle['dPlot']:
1904	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1905	else:
1906	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1907	if len(Phases):
1908	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1909	if handles:
1910	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1911
1912	if G2frame.Contour:
1913	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1914	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1915	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1916	Page.figure.colorbar(Img)
1917	else:
1918	G2frame.Lines = Lines
1919	if PickId and G2frame.PatternTree.GetItemText(PickId) == 'Background':
1920	# plot fixed background points
1921	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1922	try:
1923	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1924	except TypeError:
1925	Parms = None
1926	for x,y in backDict.get('FixedPoints',[]):
1927	# "normal" intensity modes only!
1928	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1929	break
1930	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1931	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1932	elif G2frame.plotStyle['sqrtPlot']:
1933	y = math.sqrt(y)
1934	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1935	if Parms:
1936	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1937	else:
1938	break
1939	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1940	if Parms:
1941	x = G2lat.Dsp2pos(Parms,x)
1942	else:
1943	break
1944	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1945	if not newPlot:
1946	# this restores previous plot limits (but I'm not sure why there are two .push_current calls)
1947	Page.toolbar.push_current()
1948	if G2frame.Contour: # for contour plots expand y-axis to include all histograms
1949	G2frame.xylim = (G2frame.xylim[0], (0.,len(PlotList)-1.))
1950	Plot.set_xlim(G2frame.xylim[0])
1951	Plot.set_ylim(G2frame.xylim[1])
1952	# xylim = []
1953	Page.toolbar.push_current()
1954	Page.toolbar.draw()
1955	else:
1956	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1957	Page.canvas.draw()
1958	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1959	# and sqrt(-ve) in np.where usage
1960	# G2frame.Pwdr = True
1961
1962	################################################################################
1963	##### PlotDeltSig
1964	################################################################################
1965
1966	def PlotDeltSig(G2frame,kind):
1967	'needs a doc string'
1968	try:
1969	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1970	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1971	Page.figure.clf()
1972	Plot = Page.figure.gca() #get a fresh plot after clf()
1973	except ValueError:
1974	newPlot = True
1975	G2frame.Cmax = 1.0
1976	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1977	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1978	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1979	Page.Choice = None
1980	PatternId = G2frame.PatternId
1981	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1982	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1983	wtFactor = Pattern[0]['wtFactor']
1984	if kind == 'PWDR':
1985	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1986	xye = np.array(Pattern[1])
1987	xmin = np.searchsorted(xye[0],limits[0])
1988	xmax = np.searchsorted(xye[0],limits[1])
1989	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1990	elif kind == 'HKLF':
1991	refl = Pattern[1]['RefList']
1992	im = 0
1993	if Pattern[1]['Super']:
1994	im = 1
1995	DS = []
1996	for ref in refl:
1997	if ref[6+im] > 0.:
1998	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1999	Page.SetFocus()
2000	G2frame.G2plotNB.status.DestroyChildren()
2001	DS.sort()
2002	EDS = np.zeros_like(DS)
2003	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
2004	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
2005	T = np.sqrt(np.log(1.0/DX**2))
2006	top = 2.515517+0.802853T+0.010328T**2
2007	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
2008	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
2009	low1 = np.searchsorted(EDS,-1.)
2010	hi1 = np.searchsorted(EDS,1.)
2011	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
2012	frac = 100.*(hi1-low1)/len(DS)
2013	G2frame.G2plotNB.status.SetStatusText( \
2014	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
2015	Plot.set_title('Normal probability for '+Pattern[-1])
2016	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
2017	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
2018	Plot.plot(EDS,DS,'r+',label='result')
2019	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
2020	Plot.legend(loc='upper left')
2021	np.seterr(invalid='warn')
2022	Page.canvas.draw()
2023
2024	################################################################################
2025	##### PlotISFG
2026	################################################################################
2027
2028	def PlotISFG(G2frame,newPlot=False,type=''):
2029	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
2030	or multiple plots with waterfall and contour plots as options
2031	'''
2032	if not type:
2033	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
2034	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
2035	return
2036	superMinusOne = unichr(0xaf)+unichr(0xb9)
2037
2038	def OnPlotKeyPress(event):
2039	newPlot = False
2040	if event.key == 'u':
2041	if G2frame.Contour:
2042	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
2043	elif Pattern[0]['Offset'][0] < 100.:
2044	Pattern[0]['Offset'][0] += 1.
2045	elif event.key == 'd':
2046	if G2frame.Contour:
2047	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
2048	elif Pattern[0]['Offset'][0] > 0.:
2049	Pattern[0]['Offset'][0] -= 1.
2050	elif event.key == 'l':
2051	Pattern[0]['Offset'][1] -= 1.
2052	elif event.key == 'r':
2053	Pattern[0]['Offset'][1] += 1.
2054	elif event.key == 'o':
2055	Pattern[0]['Offset'] = [0,0]
2056	elif event.key == 'c':
2057	newPlot = True
2058	G2frame.Contour = not G2frame.Contour
2059	if not G2frame.Contour:
2060	G2frame.SinglePlot = False
2061	Pattern[0]['Offset'] = [0.,0.]
2062	elif event.key == 's':
2063	if G2frame.Contour:
2064	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2065	choice.sort()
2066	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2067	if dlg.ShowModal() == wx.ID_OK:
2068	sel = dlg.GetSelection()
2069	G2frame.ContourColor = choice[sel]
2070	else:
2071	G2frame.ContourColor = 'Paired'
2072	dlg.Destroy()
2073	else:
2074	G2frame.SinglePlot = not G2frame.SinglePlot
2075	elif event.key == 'i': #for smoothing contour plot
2076	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
2077	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
2078	'mitchell','sinc','lanczos']
2079	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
2080	if dlg.ShowModal() == wx.ID_OK:
2081	sel = dlg.GetSelection()
2082	G2frame.Interpolate = choice[sel]
2083	else:
2084	G2frame.Interpolate = 'nearest'
2085	dlg.Destroy()
2086	elif event.key == 't' and not G2frame.Contour:
2087	G2frame.Legend = not G2frame.Legend
2088	PlotISFG(G2frame,newPlot=newPlot,type=type)
2089
2090	def OnKeyBox(event):
2091	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
2092	event.key = cb.GetValue()[0]
2093	cb.SetValue(' key press')
2094	wx.CallAfter(OnPlotKeyPress,event)
2095	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2096
2097	def OnMotion(event):
2098	xpos = event.xdata
2099	if xpos: #avoid out of frame mouse position
2100	ypos = event.ydata
2101	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2102	try:
2103	if G2frame.Contour:
2104	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2105	else:
2106	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2107	except TypeError:
2108	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2109
2110	xylim = []
2111	try:
2112	plotNum = G2frame.G2plotNB.plotList.index(type)
2113	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2114	if not newPlot:
2115	Plot = Page.figure.gca() #get previous plot & get limits
2116	xylim = Plot.get_xlim(),Plot.get_ylim()
2117	Page.figure.clf()
2118	Plot = Page.figure.gca()
2119	except ValueError:
2120	newPlot = True
2121	G2frame.Cmax = 1.0
2122	Plot = G2frame.G2plotNB.addMpl(type).gca()
2123	plotNum = G2frame.G2plotNB.plotList.index(type)
2124	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2125	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2126	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2127
2128	Page.SetFocus()
2129	G2frame.G2plotNB.status.DestroyChildren()
2130	if G2frame.Contour:
2131	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2132	'i: interpolation method','s: color scheme','c: contour off')
2133	else:
2134	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2135	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2136	Page.keyPress = OnPlotKeyPress
2137	PatternId = G2frame.PatternId
2138	PickId = G2frame.PickId
2139	Plot.set_title(type)
2140	if type == 'G(R)':
2141	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2142	else:
2143	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2144	Plot.set_ylabel(r''+type,fontsize=14)
2145	colors=['b','g','r','c','m','k']
2146	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2147	Pattern = []
2148	if G2frame.SinglePlot:
2149	name = G2frame.PatternTree.GetItemText(PatternId)
2150	name = type+name[4:]
2151	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2152	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2153	if Pattern:
2154	Pattern.append(name)
2155	PlotList = [Pattern,]
2156	else:
2157	PlotList = []
2158	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2159	while item:
2160	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2161	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2162	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2163	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2164	if Pattern:
2165	Pattern.append(name)
2166	PlotList.append(Pattern)
2167	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2168	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2169	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2170	Xb = [0.,10.]
2171	Yb = [0.,-40.np.pinumbDen]
2172	Ymax = 0.01
2173	lenX = 0
2174	for Pattern in PlotList:
2175	try:
2176	xye = Pattern[1]
2177	except IndexError:
2178	return
2179	Ymax = max(Ymax,max(xye[1]))
2180	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2181	if G2frame.Contour:
2182	ContourZ = []
2183	ContourY = []
2184	Nseq = 0
2185	for N,Pattern in enumerate(PlotList):
2186	xye = Pattern[1]
2187	if PickId:
2188	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2189	X = xye[0]
2190	if not lenX:
2191	lenX = len(X)
2192	Y = xye[1]+offset*N
2193	if G2frame.Contour:
2194	if lenX == len(X):
2195	ContourY.append(N)
2196	ContourZ.append(Y)
2197	ContourX = X
2198	Nseq += 1
2199	Plot.set_ylabel('Data sequence',fontsize=12)
2200	else:
2201	X = xye[0]+Pattern[0]['Offset'][1].005N
2202	if ifpicked:
2203	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2204	Page.canvas.SetToolTipString('')
2205	else:
2206	if G2frame.Legend:
2207	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2208	else:
2209	Plot.plot(X,Y,colors[N%6],picker=False)
2210	if type == 'G(R)':
2211	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2212	elif type == 'F(Q)':
2213	Plot.axhline(0.,color=wx.BLACK)
2214	elif type == 'S(Q)':
2215	Plot.axhline(1.,color=wx.BLACK)
2216	if G2frame.Contour:
2217	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2218	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2219	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2220	Page.figure.colorbar(Img)
2221	elif G2frame.Legend:
2222	Plot.legend(loc='best')
2223	if not newPlot:
2224	Page.toolbar.push_current()
2225	Plot.set_xlim(xylim[0])
2226	Plot.set_ylim(xylim[1])
2227	xylim = []
2228	Page.toolbar.push_current()
2229	Page.toolbar.draw()
2230	else:
2231	Page.canvas.draw()
2232
2233	################################################################################
2234	##### PlotCalib
2235	################################################################################
2236
2237	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2238	'''plot of CW or TOF peak calibration
2239	'''
2240	def OnMotion(event):
2241	xpos = event.xdata
2242	if xpos: #avoid out of frame mouse position
2243	ypos = event.ydata
2244	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2245	try:
2246	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2247	except TypeError:
2248	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2249	found = []
2250	wid = 1
2251	view = Page.toolbar._views.forward()
2252	if view:
2253	view = view[0][:2]
2254	wid = view[1]-view[0]
2255	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2256	if len(found):
2257	pos = found[0][1]
2258	if 'C' in Inst['Type'][0]:
2259	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2260	else:
2261	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2262	else:
2263	Page.canvas.SetToolTipString('')
2264
2265	Title = 'Position calibration'
2266	try:
2267	plotNum = G2frame.G2plotNB.plotList.index(Title)
2268	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2269	if not newPlot:
2270	Plot = Page.figure.gca()
2271	xylim = Plot.get_xlim(),Plot.get_ylim()
2272	Page.figure.clf()
2273	Plot = Page.figure.gca()
2274	except ValueError:
2275	newPlot = True
2276	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2277	plotNum = G2frame.G2plotNB.plotList.index(Title)
2278	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2279	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2280
2281	Page.Choice = None
2282	Page.SetFocus()
2283	G2frame.G2plotNB.status.DestroyChildren()
2284	Plot.set_title(Title)
2285	Plot.set_xlabel(r'd-spacing',fontsize=14)
2286	if 'C' in Inst['Type'][0]:
2287	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2288	else:
2289	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2290	for ixy,xyw in enumerate(XY):
2291	if len(xyw) > 2:
2292	X,Y,W = xyw
2293	else:
2294	X,Y = xyw
2295	W = 0.
2296	Yc = G2lat.Dsp2pos(Inst,X)
2297	if 'C' in Inst['Type'][0]:
2298	Y = Y-Yc
2299	E = Sigs[ixy]
2300	bin = W/2.
2301	else:
2302	Y = (Y-Yc)/Yc
2303	E = Sigs[ixy]/Yc
2304	bin = W/(2.*Yc)
2305	if E:
2306	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2307	if ixy:
2308	Plot.plot(X,Y,'kx',picker=3)
2309	else:
2310	Plot.plot(X,Y,'kx',label='peak')
2311	if W:
2312	if ixy:
2313	Plot.plot(X,bin,'b+')
2314	else:
2315	Plot.plot(X,bin,'b+',label='bin width')
2316	Plot.plot(X,-bin,'b+')
2317	Plot.axhline(0.,color='r',linestyle='--')
2318	Plot.legend(loc='best')
2319	if not newPlot:
2320	Page.toolbar.push_current()
2321	Plot.set_xlim(xylim[0])
2322	Plot.set_ylim(xylim[1])
2323	# xylim = []
2324	Page.toolbar.push_current()
2325	Page.toolbar.draw()
2326	else:
2327	Page.canvas.draw()
2328
2329	################################################################################
2330	##### PlotXY
2331	################################################################################
2332
2333	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2334	'''simple plot of xy data, used for diagnostic purposes
2335	'''
2336	def OnMotion(event):
2337	xpos = event.xdata
2338	if xpos: #avoid out of frame mouse position
2339	ypos = event.ydata
2340	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2341	try:
2342	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2343	except TypeError:
2344	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2345
2346	try:
2347	plotNum = G2frame.G2plotNB.plotList.index(Title)
2348	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2349	if not newPlot:
2350	Plot = Page.figure.gca()
2351	xylim = Plot.get_xlim(),Plot.get_ylim()
2352	Page.figure.clf()
2353	Plot = Page.figure.gca()
2354	except ValueError:
2355	newPlot = True
2356	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2357	plotNum = G2frame.G2plotNB.plotList.index(Title)
2358	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2359	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2360
2361	Page.Choice = None
2362	Page.SetFocus()
2363	G2frame.G2plotNB.status.DestroyChildren()
2364	Plot.set_title(Title)
2365	if labelX:
2366	Plot.set_xlabel(r''+labelX,fontsize=14)
2367	else:
2368	Plot.set_xlabel(r'X',fontsize=14)
2369	if labelY:
2370	Plot.set_ylabel(r''+labelY,fontsize=14)
2371	else:
2372	Plot.set_ylabel(r'Y',fontsize=14)
2373	colors=['b','g','r','c','m','k']
2374	for ixy,xy in enumerate(XY):
2375	X,Y = xy
2376	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2377	if len(XY2):
2378	for ixy,xy in enumerate(XY2):
2379	X,Y = xy
2380	Plot.plot(X,Y,colors[ixy%6],picker=False)
2381	if not newPlot:
2382	Page.toolbar.push_current()
2383	Plot.set_xlim(xylim[0])
2384	Plot.set_ylim(xylim[1])
2385	xylim = []
2386	Page.toolbar.push_current()
2387	Page.toolbar.draw()
2388	else:
2389	Page.canvas.draw()
2390
2391	def PlotXYZ(G2frame,XY,Z,labelX=None,labelY=None,newPlot=False,Title=''):
2392	'''simple contour plot of xyz data, used for diagnostic purposes
2393	'''
2394	def OnMotion(event):
2395	xpos = event.xdata
2396	if xpos: #avoid out of frame mouse position
2397	ypos = event.ydata
2398	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2399	ix = int(Nxy[0]*(xpos-Xmin)+0.5)
2400	iy = int(Nxy[1]*(ypos-Ymin)+0.5)
2401	try:
2402	G2frame.G2plotNB.status.SetStatusText('%s =%9.3f %s =%9.3f val =%9.3f'% \
2403	(labelX,xpos,labelY,ypos,Z[ix,iy]),1)
2404	except TypeError:
2405	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2406
2407	try:
2408	plotNum = G2frame.G2plotNB.plotList.index(Title)
2409	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2410	if not newPlot:
2411	Plot = Page.figure.gca()
2412	xylim = Plot.get_xlim(),Plot.get_ylim()
2413	Page.figure.clf()
2414	Plot = Page.figure.gca()
2415	except ValueError:
2416	newPlot = True
2417	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2418	plotNum = G2frame.G2plotNB.plotList.index(Title)
2419	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2420	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2421
2422	Page.Choice = None
2423	Page.SetFocus()
2424	G2frame.G2plotNB.status.DestroyChildren()
2425	Nxy = Z.shape
2426	Xmin = np.min(XY[0])
2427	Xmax = np.max(XY[0])
2428	Ymin = np.min(XY.T[0])
2429	Ymax = np.max(XY.T[0])
2430	Plot.set_title(Title)
2431	if labelX:
2432	Plot.set_xlabel(r''+labelX,fontsize=14)
2433	else:
2434	Plot.set_xlabel(r'X',fontsize=14)
2435	if labelY:
2436	Plot.set_ylabel(r''+labelY,fontsize=14)
2437	else:
2438	Plot.set_ylabel(r'Y',fontsize=14)
2439	Img = Plot.imshow(Z.T,cmap='Paired',interpolation='nearest',origin='lower', \
2440	aspect='auto',extent=[Xmin,Xmax,Ymin,Ymax])
2441	Page.figure.colorbar(Img)
2442	if not newPlot:
2443	Page.toolbar.push_current()
2444	Plot.set_xlim(xylim[0])
2445	Plot.set_ylim(xylim[1])
2446	xylim = []
2447	Page.toolbar.push_current()
2448	Page.toolbar.draw()
2449	else:
2450	Page.canvas.draw()
2451
2452	################################################################################
2453	##### PlotStrain
2454	################################################################################
2455
2456	def PlotStrain(G2frame,data,newPlot=False):
2457	'''plot of strain data, used for diagnostic purposes
2458	'''
2459	def OnMotion(event):
2460	xpos = event.xdata
2461	if xpos: #avoid out of frame mouse position
2462	ypos = event.ydata
2463	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2464	try:
2465	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2466	except TypeError:
2467	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2468
2469	try:
2470	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2471	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2472	if not newPlot:
2473	Plot = Page.figure.gca()
2474	xylim = Plot.get_xlim(),Plot.get_ylim()
2475	Page.figure.clf()
2476	Plot = Page.figure.gca()
2477	except ValueError:
2478	newPlot = True
2479	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2480	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2481	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2482	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2483
2484	Page.Choice = None
2485	Page.SetFocus()
2486	G2frame.G2plotNB.status.DestroyChildren()
2487	Plot.set_title('Strain')
2488	Plot.set_ylabel(r'd-spacing',fontsize=14)
2489	Plot.set_xlabel(r'Azimuth',fontsize=14)
2490	colors=['b','g','r','c','m','k']
2491	for N,item in enumerate(data['d-zero']):
2492	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2493	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2494	Y,X = np.array(item['ImtaCalc'])
2495	Plot.plot(X,Y,colors[N%6],picker=False)
2496	if not newPlot:
2497	Page.toolbar.push_current()
2498	Plot.set_xlim(xylim[0])
2499	Plot.set_ylim(xylim[1])
2500	xylim = []
2501	Page.toolbar.push_current()
2502	Page.toolbar.draw()
2503	else:
2504	Page.canvas.draw()
2505
2506	################################################################################
2507	##### PlotSASDSizeDist
2508	################################################################################
2509
2510	def PlotSASDSizeDist(G2frame):
2511
2512	def OnPageChanged(event):
2513	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2514	if 'Powder' in PlotText:
2515	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2516	elif 'Size' in PlotText:
2517	PlotSASDSizeDist(G2frame)
2518
2519	def OnMotion(event):
2520	xpos = event.xdata
2521	if xpos: #avoid out of frame mouse position
2522	ypos = event.ydata
2523	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2524	try:
2525	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2526	except TypeError:
2527	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2528
2529	try:
2530	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2531	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2532	Page.figure.clf()
2533	Plot = Page.figure.gca() #get a fresh plot after clf()
2534	except ValueError:
2535	newPlot = True
2536	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2537	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2538	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2539	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2540	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2541	Page.Choice = None
2542	Page.SetFocus()
2543	PatternId = G2frame.PatternId
2544	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2545	Bins,Dbins,BinMag = data['Size']['Distribution']
2546	Plot.set_title('Size Distribution')
2547	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2548	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2549	if data['Size']['logBins']:
2550	Plot.set_xscale("log",nonposy='mask')
2551	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2552	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2553	if 'Size Calc' in data:
2554	Rbins,Dist = data['Size Calc']
2555	for i in range(len(Rbins)):
2556	if len(Rbins[i]):
2557	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2558	Page.canvas.draw()
2559
2560	################################################################################
2561	##### PlotPowderLines
2562	################################################################################
2563
2564	def PlotPowderLines(G2frame):
2565	''' plotting of powder lines (i.e. no powder pattern) as sticks
2566	'''
2567
2568	def OnMotion(event):
2569	xpos = event.xdata
2570	if xpos: #avoid out of frame mouse position
2571	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2572	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2573	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2574	found = []
2575	if len(G2frame.HKL):
2576	view = Page.toolbar._views.forward()[0][:2]
2577	wid = view[1]-view[0]
2578	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2579	if len(found):
2580	h,k,l = found[0][:3]
2581	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2582	else:
2583	Page.canvas.SetToolTipString('')
2584
2585	try:
2586	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2587	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2588	Page.figure.clf()
2589	Plot = Page.figure.gca()
2590	except ValueError:
2591	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2592	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2593	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2594	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2595
2596	Page.Choice = None
2597	Page.SetFocus()
2598	Plot.set_title('Powder Pattern Lines')
2599	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2600	PickId = G2frame.PickId
2601	PatternId = G2frame.PatternId
2602	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2603	for peak in peaks:
2604	Plot.axvline(peak[0],color='b')
2605	for hkl in G2frame.HKL:
2606	Plot.axvline(hkl[-2],color='r',dashes=(5,5))
2607	xmin = peaks[0][0]
2608	xmax = peaks[-1][0]
2609	delt = xmax-xmin
2610	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2611	Plot.set_xlim(xlim)
2612	Page.canvas.draw()
2613	Page.toolbar.push_current()
2614
2615	################################################################################
2616	##### PlotPeakWidths
2617	################################################################################
2618
2619	def PlotPeakWidths(G2frame):
2620	''' Plotting of instrument broadening terms as function of 2-theta
2621	Seen when "Instrument Parameters" chosen from powder pattern data tree
2622	'''
2623	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2624	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2625	# 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.)
2626	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2627	PatternId = G2frame.PatternId
2628	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2629	if limitID:
2630	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2631	else:
2632	return
2633	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2634	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2635	if 'PKS' in Parms['Type'][0]:
2636	return
2637	elif 'T' in Parms['Type'][0]:
2638	difC = Parms['difC'][0]
2639	else:
2640	lam = G2mth.getWave(Parms)
2641	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2642	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2643	except TypeError:
2644	print "Your peak list needs reformatting...",
2645	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2646	G2frame.PatternTree.SelectItem(item)
2647	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2648	G2frame.PatternTree.SelectItem(item)
2649	print "done"
2650	return
2651	try:
2652	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2653	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2654	Page.figure.clf()
2655	Plot = Page.figure.gca()
2656	except ValueError:
2657	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2658	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2659	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2660	Page.Choice = None
2661	Page.SetFocus()
2662
2663	Page.canvas.SetToolTipString('')
2664	colors=['b','g','r','c','m','k']
2665	X = []
2666	Y = []
2667	Z = []
2668	W = []
2669	if 'C' in Parms['Type'][0]:
2670	Plot.set_title('Instrument and sample peak widths')
2671	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2672	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2673	try:
2674	Xmin,Xmax = limits[1]
2675	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2676	Q = 4.np.pinpsind(X/2.)/lam
2677	Z = np.ones_like(X)
2678	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2679	s = np.sqrt(data[4])*np.pi/18000. #var -> sig(radians)
2680	g = data[6]*np.pi/18000. #centideg -> radians
2681	G = G2pwd.getgamFW(g,s)/2. #delt-theta
2682	Y = s/nptand(X/2.)
2683	Z = g/nptand(X/2.)
2684	W = G/nptand(X/2.)
2685	Plot.plot(Q,Y,color='r',label='Gaussian')
2686	Plot.plot(Q,Z,color='g',label='Lorentzian')
2687	Plot.plot(Q,W,color='b',label='G+L')
2688
2689	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2690	sf = np.sqrt(fit[4])*np.pi/18000.
2691	gf = fit[6]*np.pi/18000.
2692	Gf = G2pwd.getgamFW(gf,sf)/2.
2693	Yf = sf/nptand(X/2.)
2694	Zf = gf/nptand(X/2.)
2695	Wf = Gf/nptand(X/2.)
2696	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2697	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2698	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2699
2700	X = []
2701	Y = []
2702	Z = []
2703	W = []
2704	V = []
2705	for peak in peaks:
2706	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2707	try:
2708	s = math.sqrt(peak[4])*math.pi/18000.
2709	except ValueError:
2710	s = 0.01
2711	g = peak[6]*math.pi/18000.
2712	G = G2pwd.getgamFW(g,s)/2.
2713	Y.append(s/tand(peak[0]/2.))
2714	Z.append(g/tand(peak[0]/2.))
2715	W.append(G/tand(peak[0]/2.))
2716	if len(peaks):
2717	Plot.plot(X,Y,'+',color='r',label='G peak')
2718	Plot.plot(X,Z,'+',color='g',label='L peak')
2719	Plot.plot(X,W,'+',color='b',label='G+L peak')
2720	Plot.legend(loc='best')
2721	Page.canvas.draw()
2722	except ValueError:
2723	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2724	'%.3f'%(2*theta)
2725	G2frame.G2plotNB.Delete('Peak Widths')
2726	else: #'T'OF
2727	Plot.set_title('Instrument and sample peak coefficients')
2728	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2729	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2730	Xmin,Xmax = limits[1]
2731	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2732	Z = np.ones_like(T)
2733	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2734	ds = T/difC
2735	Q = 2.*np.pi/ds
2736	A = data[4]
2737	B = data[6]
2738	S = 1.17741*np.sqrt(data[8])/T
2739	G = data[10]/T
2740	Plot.plot(Q,A,color='r',label='Alpha')
2741	Plot.plot(Q,B,color='g',label='Beta')
2742	Plot.plot(Q,S,color='b',label='Gaussian')
2743	Plot.plot(Q,G,color='m',label='Lorentzian')
2744
2745	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2746	ds = T/difC
2747	Q = 2.*np.pi/ds
2748	Af = fit[4]
2749	Bf = fit[6]
2750	Sf = 1.17741*np.sqrt(fit[8])/T
2751	Gf = fit[10]/T
2752	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2753	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2754	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2755	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2756
2757	T = []
2758	A = []
2759	B = []
2760	S = []
2761	G = []
2762	W = []
2763	Q = []
2764	V = []
2765	for peak in peaks:
2766	T.append(peak[0])
2767	A.append(peak[4])
2768	B.append(peak[6])
2769	Q.append(2.np.pidifC/peak[0])
2770	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2771	G.append(peak[10]/peak[0])
2772
2773
2774	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2775	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2776	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2777	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2778	Plot.legend(loc='best')
2779	Page.canvas.draw()
2780
2781
2782	################################################################################
2783	##### PlotSizeStrainPO
2784	################################################################################
2785
2786	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2787	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2788	'''
2789
2790	PatternId = G2frame.PatternId
2791	generalData = data['General']
2792	SGData = generalData['SGData']
2793	SGLaue = SGData['SGLaue']
2794	if Start: #initialize the spherical harmonics qlmn arrays
2795	ptx.pyqlmninit()
2796	Start = False
2797	# MuStrKeys = G2spc.MustrainNames(SGData)
2798	cell = generalData['Cell'][1:]
2799	A,B = G2lat.cell2AB(cell[:6])
2800	Vol = cell[6]
2801	useList = data['Histograms']
2802	phase = generalData['Name']
2803	plotType = generalData['Data plot type']
2804	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2805	for ptype in plotDict:
2806	G2frame.G2plotNB.Delete(ptype)
2807	if plotType in ['None'] or not useList:
2808	return
2809	if hist == '':
2810	hist = useList.keys()[0]
2811	numPlots = len(useList)
2812
2813	try:
2814	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2815	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2816	Page.figure.clf()
2817	Plot = Page.figure.gca()
2818	if not Page.IsShown():
2819	Page.Show()
2820	except ValueError:
2821	if plotType in ['Mustrain','Size']:
2822	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2823	else:
2824	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2825	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2826	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2827	Page.Choice = None
2828	G2frame.G2plotNB.status.SetStatusText('',1)
2829
2830	PHI = np.linspace(0.,360.,30,True)
2831	PSI = np.linspace(0.,180.,30,True)
2832	X = np.outer(npsind(PHI),npsind(PSI))
2833	Y = np.outer(npcosd(PHI),npsind(PSI))
2834	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2835	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2836	coeff = useList[hist][plotDict[plotType]]
2837	except KeyError:
2838	return
2839	if plotType in ['Mustrain','Size']:
2840	if coeff[0] == 'isotropic':
2841	X *= coeff[1][0]
2842	Y *= coeff[1][0]
2843	Z *= coeff[1][0]
2844	elif coeff[0] == 'uniaxial':
2845
2846	def uniaxCalc(xyz,iso,aniso,axes):
2847	Z = np.array(axes)
2848	cp = abs(np.dot(xyz,Z))
2849	sp = np.sqrt(1.-cp**2)
2850	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2851	return R*xyz
2852
2853	iso,aniso = coeff[1][:2]
2854	axes = np.inner(A,np.array(coeff[3]))
2855	axes /= nl.norm(axes)
2856	Shkl = np.array(coeff[1])
2857	XYZ = np.dstack((X,Y,Z))
2858	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2859	X,Y,Z = np.dsplit(XYZ,3)
2860	X = X[:,:,0]
2861	Y = Y[:,:,0]
2862	Z = Z[:,:,0]
2863
2864	elif coeff[0] == 'ellipsoidal':
2865
2866	def ellipseCalc(xyz,E,R):
2867	XYZ = xyz*E.T
2868	return np.inner(XYZ.T,R)
2869
2870	S6 = coeff[4]
2871	Sij = G2lat.U6toUij(S6)
2872	E,R = nl.eigh(Sij)
2873	XYZ = np.dstack((X,Y,Z))
2874	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2875	X,Y,Z = np.dsplit(XYZ,3)
2876	X = X[:,:,0]
2877	Y = Y[:,:,0]
2878	Z = Z[:,:,0]
2879
2880	elif coeff[0] == 'generalized':
2881
2882	def genMustrain(xyz,SGData,A,Shkl):
2883	uvw = np.inner(A.T,xyz)
2884	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2885	Sum = np.sum(np.multiply(Shkl,Strm))
2886	Sum = np.where(Sum > 0.01,Sum,0.01)
2887	Sum = np.sqrt(Sum)
2888	return Sum*xyz
2889
2890	Shkl = np.array(coeff[4])
2891	if np.any(Shkl):
2892	XYZ = np.dstack((X,Y,Z))
2893	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2894	X,Y,Z = np.dsplit(XYZ,3)
2895	X = X[:,:,0]
2896	Y = Y[:,:,0]
2897	Z = Z[:,:,0]
2898
2899	if np.any(X) and np.any(Y) and np.any(Z):
2900	errFlags = np.seterr(all='ignore')
2901	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2902	np.seterr(all='ignore')
2903	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2904	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2905	Plot.set_xlim3d(XYZlim)
2906	Plot.set_ylim3d(XYZlim)
2907	Plot.set_zlim3d(XYZlim)
2908	Plot.set_aspect('equal')
2909	if plotType == 'Size':
2910	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2911	Plot.set_xlabel(r'X, $\mu$m')
2912	Plot.set_ylabel(r'Y, $\mu$m')
2913	Plot.set_zlabel(r'Z, $\mu$m')
2914	else:
2915	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2916	Plot.set_xlabel(r'X, $\mu$strain')
2917	Plot.set_ylabel(r'Y, $\mu$strain')
2918	Plot.set_zlabel(r'Z, $\mu$strain')
2919	else:
2920	h,k,l = generalData['POhkl']
2921	if coeff[0] == 'MD':
2922	print 'March-Dollase preferred orientation plot'
2923
2924	else:
2925	PH = np.array(generalData['POhkl'])
2926	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2927	SHCoef = {}
2928	for item in coeff[5]:
2929	L,N = eval(item.strip('C'))
2930	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2931	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2932	X = np.linspace(0,90.0,26)
2933	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2934	Plot.plot(X,Y,color='k',label=str(PH))
2935	Plot.legend(loc='best')
2936	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2937	Plot.set_xlabel(r'$\psi$',fontsize=16)
2938	Plot.set_ylabel('MRD',fontsize=14)
2939	Page.canvas.draw()
2940
2941	################################################################################
2942	##### PlotTexture
2943	################################################################################
2944
2945	def PlotTexture(G2frame,data,Start=False):
2946	'''Pole figure, inverse pole figure plotting.
2947	dict generalData contains all phase info needed which is in data
2948	'''
2949
2950	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2951	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2952	PatternId = G2frame.PatternId
2953	generalData = data['General']
2954	SGData = generalData['SGData']
2955	pName = generalData['Name']
2956	textureData = generalData['SH Texture']
2957	G2frame.G2plotNB.Delete('Texture')
2958	if not textureData['Order']:
2959	return #no plot!!
2960	SHData = generalData['SH Texture']
2961	SHCoef = SHData['SH Coeff'][1]
2962	cell = generalData['Cell'][1:7]
2963	Amat,Bmat = G2lat.cell2AB(cell)
2964	sq2 = 1.0/math.sqrt(2.0)
2965
2966	def rp2xyz(r,p):
2967	z = npcosd(r)
2968	xy = np.sqrt(1.-z**2)
2969	return xynpsind(p),xynpcosd(p),z
2970
2971	def OnMotion(event):
2972	SHData = data['General']['SH Texture']
2973	if event.xdata and event.ydata: #avoid out of frame errors
2974	xpos = event.xdata
2975	ypos = event.ydata
2976	if 'Inverse' in SHData['PlotType']:
2977	r = xpos2+ypos2
2978	if r <= 1.0:
2979	if 'equal' in G2frame.Projection:
2980	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2981	else:
2982	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2983	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2984	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2985	y,x,z = list(xyz/np.max(np.abs(xyz)))
2986
2987	G2frame.G2plotNB.status.SetFields(['',
2988	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2989
2990	elif 'Axial' in SHData['PlotType']:
2991	pass
2992
2993	else: #ordinary pole figure
2994	z = xpos2+ypos2
2995	if z <= 1.0:
2996	z = np.sqrt(z)
2997	if 'equal' in G2frame.Projection:
2998	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2999	else:
3000	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
3001	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
3002	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
3003
3004	try:
3005	plotNum = G2frame.G2plotNB.plotList.index('Texture')
3006	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3007	Page.figure.clf()
3008	Plot = Page.figure.gca()
3009	if not Page.IsShown():
3010	Page.Show()
3011	except ValueError:
3012	if '3D' in SHData['PlotType']:
3013	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
3014	else:
3015	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
3016	plotNum = G2frame.G2plotNB.plotList.index('Texture')
3017	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3018	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3019
3020	Page.Choice = None
3021	Page.SetFocus()
3022	G2frame.G2plotNB.status.SetFields(['',''])
3023	PH = np.array(SHData['PFhkl'])
3024	phi,beta = G2lat.CrsAng(PH,cell,SGData)
3025	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
3026	if not np.any(ODFln):
3027	return
3028	PX = np.array(SHData['PFxyz'])
3029	gam = atan2d(PX[0],PX[1])
3030	xy = math.sqrt(PX[0]2+PX[1]2)
3031	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
3032	psi = asind(xy/xyz)
3033	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
3034	if 'Axial' in SHData['PlotType']:
3035	X = np.linspace(0,90.0,26)
3036	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
3037	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
3038	Plot.legend(loc='best')
3039	h,k,l = SHData['PFhkl']
3040	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
3041	Plot.set_xlabel(r'$\psi$',fontsize=16)
3042	Plot.set_ylabel('MRD',fontsize=14)
3043
3044	else:
3045	npts = 201
3046	if 'Inverse' in SHData['PlotType']:
3047	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
3048	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
3049	if 'equal' in G2frame.Projection:
3050	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
3051	else:
3052	R = np.where(R <= 1.,2.*npatand(R),0.0)
3053	Z = np.zeros_like(R)
3054	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
3055	Z = np.reshape(Z,(npts,npts))
3056	try:
3057	CS = Plot.contour(Y,X,Z,aspect='equal')
3058	Plot.clabel(CS,fontsize=9,inline=1)
3059	except ValueError:
3060	pass
3061	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
3062	Page.figure.colorbar(Img)
3063	x,y,z = SHData['PFxyz']
3064	Plot.axis('off')
3065	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
3066	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
3067
3068	elif '3D' in SHData['PlotType']:
3069	PSI,GAM = np.mgrid[0:31,0:31]
3070	PSI = PSI.flatten()*6.
3071	GAM = GAM.flatten()*12.
3072	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
3073	GAM = np.linspace(0.,360.,31,True)
3074	PSI = np.linspace(0.,180.,31,True)
3075	X = np.outer(npsind(GAM),npsind(PSI))*P.T
3076	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
3077	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
3078	h,k,l = SHData['PFhkl']
3079
3080	if np.any(X) and np.any(Y) and np.any(Z):
3081	errFlags = np.seterr(all='ignore')
3082	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
3083	np.seterr(all='ignore')
3084	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
3085	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
3086	Plot.set_xlim3d(XYZlim)
3087	Plot.set_ylim3d(XYZlim)
3088	Plot.set_zlim3d(XYZlim)
3089	Plot.set_aspect('equal')
3090	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
3091	Plot.set_xlabel(r'X, MRD')
3092	Plot.set_ylabel(r'Y, MRD')
3093	Plot.set_zlabel(r'Z, MRD')
3094	else:
3095	PFproj = textureData.get('PFproj','XY')
3096	PRrev = textureData.get('PFrev',False)
3097	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
3098	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
3099	if 'equal' in G2frame.Projection:
3100	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
3101	else:
3102	R = np.where(R <= 1.,2.*npatand(R),0.0)
3103	Z = np.zeros_like(R)
3104	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
3105	Z = np.reshape(Z,(npts,npts))
3106	try:
3107	CS = Plot.contour(Y,X,Z,aspect='equal')
3108	Plot.clabel(CS,fontsize=9,inline=1)
3109	except ValueError:
3110	pass
3111	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
3112	Page.figure.colorbar(Img)
3113	h,k,l = SHData['PFhkl']
3114	Plot.axis('off')
3115	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
3116	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
3117	Page.canvas.draw()
3118
3119	################################################################################
3120	##### Plot Modulation
3121	################################################################################
3122
3123	def ModulationPlot(G2frame,data,atom,ax,off=0):
3124	global Off,Atom,Ax,Slab,Off
3125	Off = off
3126	Atom = atom
3127	Ax = ax
3128
3129	def OnMotion(event):
3130	xpos = event.xdata
3131	if xpos: #avoid out of frame mouse position
3132	ypos = event.ydata
3133	ix = int(round(xpos*10))
3134	iy = int(round((Slab.shape[0]-1)(ypos+0.5-Off0.005)))
3135	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3136	try:
3137	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f %s=%9.3f'%(xpos,GkDelta+Ax,ypos,Gkrho,Slab[iy,ix]/8.),1)
3138	# GSASIIpath.IPyBreak()
3139	except (TypeError,IndexError):
3140	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
3141
3142	def OnPlotKeyPress(event):
3143	global Off,Atom,Ax
3144	newPlot = False
3145	if event.key == '0':
3146	Off = 0
3147	elif event.key in ['+','=']:
3148	Off += 1
3149	elif event.key == '-':
3150	Off -= 1
3151	elif event.key in ['l','r',] and mapData['Flip']:
3152	roll = 1
3153	if event.key == 'l':
3154	roll = -1
3155	rho = Map['rho']
3156	Map['rho'] = np.roll(rho,roll,axis=3)
3157	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
3158
3159	try:
3160	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3161	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3162	Page.figure.clf()
3163	Plot = Page.figure.gca()
3164	if not Page.IsShown():
3165	Page.Show()
3166	except ValueError:
3167	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3168	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3169	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3170	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3171	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3172
3173	Page.SetFocus()
3174	General = data['General']
3175	cx,ct,cs,cia = General['AtomPtrs']
3176	mapData = General['Map']
3177	if mapData['Flip']:
3178	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3179	else:
3180	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3181	Page.keyPress = OnPlotKeyPress
3182	Map = General['4DmapData']
3183	MapType = mapData['MapType']
3184	rhoSize = np.array(Map['rho'].shape)
3185	atxyz = np.array(atom[cx:cx+3])
3186	waveType = atom[-1]['SS1']['waveType']
3187	Spos = atom[-1]['SS1']['Spos']
3188	tau = np.linspace(0.,2.,101)
3189	wave = np.zeros((3,101))
3190	if len(Spos):
3191	scof = []
3192	ccof = []
3193	for i,spos in enumerate(Spos):
3194	if waveType in ['ZigZag','Block'] and not i:
3195	Tminmax = spos[0][:2]
3196	XYZmax = np.array(spos[0][2:])
3197	if waveType == 'Block':
3198	wave = G2mth.posBlock(tau,Tminmax,XYZmax).T
3199	elif waveType == 'ZigZag':
3200	wave = G2mth.posZigZag(tau,Tminmax,XYZmax).T
3201	else:
3202	scof.append(spos[0][:3])
3203	ccof.append(spos[0][3:])
3204	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof))
3205	if mapData['Flip']:
3206	Title = 'Charge flip'
3207	else:
3208	Title = MapType
3209	Title += ' map for atom '+atom[0]+ \
3210	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3211	ix = -np.array(np.rint(rhoSize[:3]*atxyz)+1,dtype='i')
3212	ix += (rhoSize[:3]/2)
3213	ix = ix%rhoSize[:3]
3214	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3215	ix = rhoSize[:3]/2
3216	ib = 4
3217	hdx = [2,2,2] #this needs to be something for an offset correction on atom positions
3218	if Ax == 'x':
3219	Doff = (hdx[0]+Off)*.005
3220	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3221	Plot.plot(tau,wave[0])
3222	elif Ax == 'y':
3223	Doff = (hdx[1]+Off)*.005
3224	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3225	Plot.plot(tau,wave[1])
3226	elif Ax == 'z':
3227	Doff = (hdx[2]+Off)*.005
3228	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3229	Plot.plot(tau,wave[2])
3230	Plot.set_title(Title)
3231	Plot.set_xlabel('t')
3232	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3233	Slab = np.hstack((slab,slab,slab))
3234	acolor = mpl.cm.get_cmap('RdYlGn')
3235	if 'delt' in MapType:
3236	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff),cmap=acolor)
3237	else:
3238	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff))
3239	Plot.set_ylim([-0.25,0.25])
3240	Page.canvas.draw()
3241
3242	################################################################################
3243	##### PlotCovariance
3244	################################################################################
3245
3246	def PlotCovariance(G2frame,Data):
3247	'needs a doc string'
3248	if not Data:
3249	print 'No covariance matrix available'
3250	return
3251	varyList = Data['varyList']
3252	values = Data['variables']
3253	Xmax = len(varyList)
3254	covMatrix = Data['covMatrix']
3255	sig = np.sqrt(np.diag(covMatrix))
3256	xvar = np.outer(sig,np.ones_like(sig))
3257	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3258	title = ' for\n'+Data['title']
3259	newAtomDict = Data.get('newAtomDict',{})
3260	G2frame.G2plotNB.Delete('Covariance')
3261
3262
3263	def OnPlotKeyPress(event):
3264	newPlot = False
3265	if event.key == 's':
3266	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3267	choice.sort()
3268	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3269	if dlg.ShowModal() == wx.ID_OK:
3270	sel = dlg.GetSelection()
3271	G2frame.VcovColor = choice[sel]
3272	else:
3273	G2frame.VcovColor = 'RdYlGn'
3274	dlg.Destroy()
3275	PlotCovariance(G2frame,Data)
3276
3277	def OnMotion(event):
3278	if event.button:
3279	ytics = imgAx.get_yticks()
3280	ytics = np.where(ytics<len(varyList),ytics,-1)
3281	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3282	imgAx.set_yticklabels(ylabs)
3283	if event.xdata and event.ydata: #avoid out of frame errors
3284	xpos = int(event.xdata+.5)
3285	ypos = int(event.ydata+.5)
3286	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3287	if xpos == ypos:
3288	value = values[xpos]
3289	name = varyList[xpos]
3290	if varyList[xpos] in newAtomDict:
3291	name,value = newAtomDict[name]
3292	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3293	else:
3294	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3295	Page.canvas.SetToolTipString(msg)
3296	G2frame.G2plotNB.status.SetFields(['',msg])
3297
3298	try:
3299	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3300	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3301	Page.figure.clf()
3302	Plot = Page.figure.gca()
3303	if not Page.IsShown():
3304	Page.Show()
3305	except ValueError:
3306	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3307	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3308	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3309	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3310	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3311	Page.Choice = ['s: to change colors']
3312	Page.keyPress = OnPlotKeyPress
3313	Page.SetFocus()
3314	G2frame.G2plotNB.status.SetFields(['',''])
3315	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3316	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3317	vmin=-1.,vmax=1.)
3318	imgAx = Img.get_axes()
3319	ytics = imgAx.get_yticks()
3320	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3321	imgAx.set_yticklabels(ylabs)
3322	colorBar = Page.figure.colorbar(Img)
3323	Plot.set_title('V-Cov matrix'+title)
3324	Plot.set_xlabel('Variable number')
3325	Plot.set_ylabel('Variable name')
3326	Page.canvas.draw()
3327
3328	################################################################################
3329	##### PlotTorsion
3330	################################################################################
3331
3332	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3333	'needs a doc string'
3334
3335	global names
3336	names = Names
3337	sum = np.sum(Torsion)
3338	torsion = np.log(2*Torsion+1.)/sum
3339	tMin = np.min(torsion)
3340	tMax = np.max(torsion)
3341	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3342	X = np.linspace(0.,360.,num=45)
3343
3344	def OnPick(event):
3345	ind = event.ind[0]
3346	msg = 'atoms:'+names[ind]
3347	Page.canvas.SetToolTipString(msg)
3348	try:
3349	page = G2frame.dataDisplay.GetSelection()
3350	except:
3351	return
3352	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3353	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3354	torGrid.ClearSelection()
3355	for row in range(torGrid.GetNumberRows()):
3356	if names[ind] in torGrid.GetCellValue(row,0):
3357	torGrid.SelectRow(row)
3358	torGrid.ForceRefresh()
3359
3360	def OnMotion(event):
3361	if event.xdata and event.ydata: #avoid out of frame errors
3362	xpos = event.xdata
3363	ypos = event.ydata
3364	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3365	Page.canvas.SetToolTipString(msg)
3366
3367	try:
3368	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3369	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3370	Page.figure.clf()
3371	Plot = Page.figure.gca()
3372	if not Page.IsShown():
3373	Page.Show()
3374	except ValueError:
3375	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3376	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3377	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3378	Page.canvas.mpl_connect('pick_event', OnPick)
3379	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3380
3381	Page.SetFocus()
3382	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3383	Plot.plot(X,torsion,'b+')
3384	if len(Coeff):
3385	X2 = np.linspace(0.,360.,45)
3386	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3387	Plot.plot(X2,Y2,'r')
3388	if len(Angles):
3389	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3390	Plot.plot(Angles,Eval,'ro',picker=5)
3391	Plot.set_xlim((0.,360.))
3392	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3393	Plot.set_xlabel('angle',fontsize=16)
3394	Plot.set_ylabel('Energy',fontsize=16)
3395	Page.canvas.draw()
3396
3397	################################################################################
3398	##### PlotRama
3399	################################################################################
3400
3401	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3402	'needs a doc string'
3403
3404	global names
3405	names = Names
3406	rama = np.log(2*Rama+1.)
3407	ramaMax = np.max(rama)
3408	rama = np.reshape(rama,(45,45))
3409	global Phi,Psi
3410	Phi = []
3411	Psi = []
3412
3413	def OnPlotKeyPress(event):
3414	newPlot = False
3415	if event.key == 's':
3416	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3417	choice.sort()
3418	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3419	if dlg.ShowModal() == wx.ID_OK:
3420	sel = dlg.GetSelection()
3421	G2frame.RamaColor = choice[sel]
3422	else:
3423	G2frame.RamaColor = 'RdYlGn'
3424	dlg.Destroy()
3425	PlotRama(G2frame,phaseName,Rama)
3426
3427	def OnPick(event):
3428	ind = event.ind[0]
3429	msg = 'atoms:'+names[ind]
3430	Page.canvas.SetToolTipString(msg)
3431	try:
3432	page = G2frame.dataDisplay.GetSelection()
3433	except:
3434	return
3435	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3436	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3437	ramaGrid.ClearSelection()
3438	for row in range(ramaGrid.GetNumberRows()):
3439	if names[ind] in ramaGrid.GetCellValue(row,0):
3440	ramaGrid.SelectRow(row)
3441	ramaGrid.ForceRefresh()
3442
3443	def OnMotion(event):
3444	if event.xdata and event.ydata: #avoid out of frame errors
3445	xpos = event.xdata
3446	ypos = event.ydata
3447	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3448	Page.canvas.SetToolTipString(msg)
3449
3450	try:
3451	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3452	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3453	Page.figure.clf()
3454	Plot = Page.figure.gca()
3455	if not Page.IsShown():
3456	Page.Show()
3457	except ValueError:
3458	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3459	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3460	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3461	Page.canvas.mpl_connect('pick_event', OnPick)
3462	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3463	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3464
3465	Page.Choice = ['s: to change colors']
3466	Page.keyPress = OnPlotKeyPress
3467	Page.SetFocus()
3468	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3469	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3470	if RamaName == 'All' or '-1' in RamaName:
3471	if len(Coeff):
3472	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3473	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3474	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3475	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3476	extent=[-180,180,-180,180],origin='lower')
3477	if len(PhiPsi):
3478	Phi,Psi = PhiPsi.T
3479	Phi = np.where(Phi>180.,Phi-360.,Phi)
3480	Psi = np.where(Psi>180.,Psi-360.,Psi)
3481	Plot.plot(Phi,Psi,'ro',picker=5)
3482	Plot.set_xlim((-180.,180.))
3483	Plot.set_ylim((-180.,180.))
3484	else:
3485	if len(Coeff):
3486	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3487	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3488	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3489	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3490	extent=[0,360,0,360],origin='lower')
3491	if len(PhiPsi):
3492	Phi,Psi = PhiPsi.T
3493	Plot.plot(Phi,Psi,'ro',picker=5)
3494	Plot.set_xlim((0.,360.))
3495	Plot.set_ylim((0.,360.))
3496	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3497	Plot.set_xlabel(r'$\phi$',fontsize=16)
3498	Plot.set_ylabel(r'$\psi$',fontsize=16)
3499	colorBar = Page.figure.colorbar(Img)
3500	Page.canvas.draw()
3501
3502
3503	################################################################################
3504	##### PlotSeq
3505	################################################################################
3506	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3507	'''Plot a result from a sequential refinement
3508
3509	:param wx.Frame G2frame: The main GSAS-II tree "window"
3510	:param list ColumnList: list of int values corresponding to columns
3511	selected as y values
3512	:param function TableGet: a function that takes a column number
3513	as argument and returns the column label, the values and there ESDs (or None)
3514	:param function SelectX: a function that returns a selected column
3515	number (or None) as the X-axis selection
3516	'''
3517	global Title,xLabel,yLabel
3518	xLabel = yLabel = Title = ''
3519	def OnMotion(event):
3520	if event.xdata and event.ydata: #avoid out of frame errors
3521	xpos = event.xdata
3522	ypos = event.ydata
3523	msg = '%5.3f %.6g'%(xpos,ypos)
3524	Page.canvas.SetToolTipString(msg)
3525
3526	def OnKeyPress(event):
3527	global Title,xLabel,yLabel
3528	if event.key == 's':
3529	G2frame.seqXaxis = G2frame.seqXselect()
3530	Draw()
3531	elif event.key == 't':
3532	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3533	[Title,xLabel,yLabel])
3534	if dlg.Show():
3535	Title,xLabel,yLabel = dlg.GetValues()
3536	dlg.Destroy()
3537	Draw()
3538	elif event.key == 'l':
3539	G2frame.seqLines = not G2frame.seqLines
3540	wx.CallAfter(Draw)
3541
3542	def Draw():
3543	global Title,xLabel,yLabel
3544	Page.SetFocus()
3545	G2frame.G2plotNB.status.SetStatusText( \
3546	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3547	Plot.clear()
3548	if G2frame.seqXaxis is not None:
3549	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3550	else:
3551	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3552	xName = 'Data sequence number'
3553	for col in Page.seqYaxisList:
3554	name,Y,sig = Page.seqTableGet(col)
3555	# deal with missing (None) values
3556	Xnew = []
3557	Ynew = []
3558	Ysnew = []
3559	for i in range(len(X)):
3560	if X[i] is None or Y[i] is None: continue
3561	Xnew.append(X[i])
3562	Ynew.append(Y[i])
3563	if sig: Ysnew.append(sig[i])
3564	if Ysnew:
3565	if G2frame.seqReverse and not G2frame.seqXaxis:
3566	Ynew = Ynew[::-1]
3567	Ysnew = Ysnew[::-1]
3568	if G2frame.seqLines:
3569	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3570	else:
3571	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3572	else:
3573	if G2frame.seqReverse and not G2frame.seqXaxis:
3574	Ynew = Ynew[::-1]
3575	Plot.plot(Xnew,Ynew)
3576	Plot.plot(Xnew,Ynew,'o',label=name)
3577	if Page.fitvals: # TODO: deal with fitting of None values
3578	if G2frame.seqReverse and not G2frame.seqXaxis:
3579	Page.fitvals = Page.fitvals[::-1]
3580	Plot.plot(X,Page.fitvals,label='Fit')
3581
3582	Plot.legend(loc='best')
3583	if Title:
3584	Plot.set_title(Title)
3585	else:
3586	Plot.set_title('')
3587	if xLabel:
3588	Plot.set_xlabel(xLabel)
3589	else:
3590	Plot.set_xlabel(xName)
3591	if yLabel:
3592	Plot.set_ylabel(yLabel)
3593	else:
3594	Plot.set_ylabel('Parameter values')
3595	Page.canvas.draw()
3596
3597	G2frame.seqXselect = SelectX
3598	try:
3599	G2frame.seqXaxis
3600	except:
3601	G2frame.seqXaxis = None
3602
3603	if fitnum is None:
3604	label = 'Sequential refinement'
3605	else:
3606	label = 'Parametric fit #'+str(fitnum+1)
3607	try:
3608	plotNum = G2frame.G2plotNB.plotList.index(label)
3609	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3610	Page.figure.clf()
3611	Plot = Page.figure.gca()
3612	if not Page.IsShown():
3613	Page.Show()
3614	except ValueError:
3615	Plot = G2frame.G2plotNB.addMpl(label).gca()
3616	plotNum = G2frame.G2plotNB.plotList.index(label)
3617	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3618	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3619	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3620	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3621	Page.keyPress = OnKeyPress
3622	Page.seqYaxisList = ColumnList
3623	Page.seqTableGet = TableGet
3624	Page.fitvals = fitvals
3625
3626	Draw()
3627	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3628
3629	################################################################################
3630	##### PlotExposedImage & PlotImage
3631	################################################################################
3632
3633	def PlotExposedImage(G2frame,newPlot=False,event=None):
3634	'''General access module for 2D image plotting
3635	'''
3636	plotNo = G2frame.G2plotNB.nb.GetSelection()
3637	if plotNo < 0: return # no plots
3638	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3639	PlotImage(G2frame,newPlot,event,newImage=True)
3640	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3641	PlotIntegration(G2frame,newPlot,event)
3642
3643	def OnStartMask(G2frame):
3644	'''Initiate the start of a Frame or Polygon map
3645
3646	:param wx.Frame G2frame: The main GSAS-II tree "window"
3647	:param str eventkey: a single letter ('f' or 'p', etc.) that
3648	determines what type of mask is created.
3649	'''
3650	Masks = G2frame.PatternTree.GetItemPyData(
3651	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3652	if G2frame.MaskKey == 'f':
3653	Masks['Frames'] = []
3654	elif G2frame.MaskKey == 'p':
3655	Masks['Polygons'].append([])
3656	elif G2frame.MaskKey == 's':
3657	Masks['Points'].append([])
3658	elif G2frame.MaskKey == 'a':
3659	Masks['Arcs'].append([])
3660	elif G2frame.MaskKey == 'r':
3661	Masks['Rings'].append([])
3662	G2imG.UpdateMasks(G2frame,Masks)
3663	PlotImage(G2frame,newImage=True)
3664
3665	def OnStartNewDzero(G2frame):
3666	'''Initiate the start of adding a new d-zero to a strain data set
3667
3668	:param wx.Frame G2frame: The main GSAS-II tree "window"
3669	:param str eventkey: a single letter ('a') that
3670	triggers the addition of a d-zero.
3671	'''
3672	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3673	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3674	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3675	return data
3676
3677	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3678	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3679	masks, etc.
3680
3681	:param wx.Frame G2frame: main GSAS-II frame
3682	:param bool newPlot: if newPlot is True, the plot is reset (zoomed out, etc.)
3683	:param event: matplotlib mouse event (or None)
3684	:param bool newImage: If True, the Figure is cleared and redrawn
3685	'''
3686	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3687	import numpy.ma as ma
3688	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3689	#global Data,Masks,StrSta # BHT: I don't see why these need to be globals. Where are they accessed?
3690	colors=['b','g','r','c','m','k']
3691	Data = G2frame.PatternTree.GetItemPyData(
3692	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3693	# patch
3694	if 'invert_x' not in Data:
3695	Data['invert_x'] = False
3696	Data['invert_y'] = True
3697	# end patch
3698	Masks = G2frame.PatternTree.GetItemPyData(
3699	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3700	try: #may be absent
3701	StrSta = G2frame.PatternTree.GetItemPyData(
3702	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3703	except TypeError: #is missing
3704	StrSta = {}
3705
3706	def OnImMotion(event):
3707	Page.canvas.SetToolTipString('')
3708	sizexy = Data['size']
3709	FlatBkg = Data.get('Flat Bkg',0.)
3710	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3711	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3712	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3713	item = G2frame.itemPicked
3714	pixelSize = Data['pixelSize']
3715	scalex = 1000./pixelSize[0]
3716	scaley = 1000./pixelSize[1]
3717	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3718	if 'Text' in str(item):
3719	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3720	else:
3721	xcent,ycent = Data['center']
3722	xpos = event.xdata-xcent
3723	ypos = event.ydata-ycent
3724	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3725	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3726	Page.canvas.SetToolTipString('%6d deg'%(azm))
3727	elif 'line1' in str(item) or 'line2' in str(item):
3728	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3729	else:
3730	xpos = event.xdata
3731	ypos = event.ydata
3732	xpix = xpos*scalex
3733	ypix = ypos*scaley
3734	Int = 0
3735	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3736	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3737	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3738	Q = 2.*math.pi/dsp
3739	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3740	if G2frame.MaskKey in ['p','f']:
3741	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3742	elif G2frame.StrainKey:
3743	fields[0] = 'd-zero pick active'
3744	G2frame.G2plotNB.status.SetFields(fields)
3745
3746	def OnImPlotKeyPress(event):
3747	try:
3748	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3749	except TypeError:
3750	return
3751	if PickName == 'Masks':
3752	if event.key in ['l','p','f','s','a','r']:
3753	G2frame.MaskKey = event.key
3754	OnStartMask(G2frame)
3755	wx.CallAfter(PlotImage,G2frame,newImage=False)
3756
3757	elif PickName == 'Stress/Strain':
3758	if event.key in ['a',]:
3759	G2frame.StrainKey = event.key
3760	StrSta = OnStartNewDzero(G2frame)
3761	wx.CallAfter(PlotImage,G2frame,newImage=False)
3762
3763	elif PickName == 'Image Controls':
3764	if event.key in ['c',]:
3765	Xpos = event.xdata
3766	if not Xpos: #got point out of frame
3767	return
3768	Ypos = event.ydata
3769	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3770	'Center change',style=wx.OK\|wx.CANCEL)
3771	try:
3772	if dlg.ShowModal() == wx.ID_OK:
3773	print 'move center to: ',Xpos,Ypos
3774	Data['center'] = [Xpos,Ypos]
3775	G2imG.UpdateImageControls(G2frame,Data,Masks)
3776	wx.CallAfter(PlotImage,G2frame,newPlot=False)
3777	finally:
3778	dlg.Destroy()
3779	return
3780	elif event.key == 'l':
3781	G2frame.logPlot = not G2frame.logPlot
3782	elif event.key in ['x',]:
3783	Data['invert_x'] = not Data['invert_x']
3784	elif event.key in ['y',]:
3785	Data['invert_y'] = not Data['invert_y']
3786	wx.CallAfter(PlotImage,G2frame,newPlot=True)
3787
3788	def OnKeyBox(event):
3789	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3790	event.key = cb.GetValue()[0]
3791	cb.SetValue(' key press')
3792	if event.key in ['l','s','a','r','p','x','y']:
3793	wx.CallAfter(OnImPlotKeyPress,event)
3794	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3795
3796	def OnImPick(event):
3797	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3798	return
3799	if G2frame.itemPicked is not None: return
3800	G2frame.itemPicked = event.artist
3801	G2frame.mousePicked = event.mouseevent
3802
3803	def OnImRelease(event):
3804	try:
3805	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3806	except TypeError:
3807	return
3808	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3809	return
3810	pixelSize = Data['pixelSize']
3811	FlatBkg = Data.get('Flat Bkg',0.)
3812	scalex = 1000./pixelSize[0]
3813	scaley = 1000./pixelSize[1]
3814	# pixLimit = Data['pixLimit'] #can be too tight
3815	pixLimit = 20 #this makes the search box 40x40 pixels
3816	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3817	Xpos = event.xdata
3818	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3819	return
3820	Ypos = event.ydata
3821	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3822	if event.button == 1:
3823	Xpix = Xpos*scalex
3824	Ypix = Ypos*scaley
3825	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3826	if I and J:
3827	xpos += .5 #shift to pixel center
3828	ypos += .5
3829	xpos /= scalex #convert to mm
3830	ypos /= scaley
3831	Data['ring'].append([xpos,ypos])
3832	elif event.button == 3:
3833	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3834	if G2img.ImageCalibrate(G2frame,Data):
3835	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3836	print 'Calibration successful'
3837	else:
3838	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3839	print 'Calibration failed'
3840	G2frame.ifGetRing = False
3841	G2imG.UpdateImageControls(G2frame,Data,Masks)
3842	return
3843	wx.CallAfter(PlotImage,G2frame,newImage=False)
3844	return
3845	elif G2frame.MaskKey and PickName == 'Masks':
3846	Xpos,Ypos = [event.xdata,event.ydata]
3847	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3848	return
3849	if G2frame.MaskKey == 's' and event.button == 1:
3850	Masks['Points'][-1] = [Xpos,Ypos,1.]
3851	G2frame.MaskKey = ''
3852	elif G2frame.MaskKey == 'r' and event.button == 1:
3853	tth = G2img.GetTth(Xpos,Ypos,Data)
3854	Masks['Rings'][-1] = [tth,0.1]
3855	G2frame.MaskKey = ''
3856	elif G2frame.MaskKey == 'a' and event.button == 1:
3857	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3858	azm = int(azm)
3859	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3860	G2frame.MaskKey = ''
3861	elif G2frame.MaskKey =='p':
3862	polygon = Masks['Polygons'][-1]
3863	if len(polygon) > 2 and event.button == 3:
3864	x0,y0 = polygon[0]
3865	polygon.append([x0,y0])
3866	G2frame.MaskKey = ''
3867	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3868	else:
3869	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3870	polygon.append([Xpos,Ypos])
3871	elif G2frame.MaskKey =='f':
3872	frame = Masks['Frames']
3873	if len(frame) > 2 and event.button == 3:
3874	x0,y0 = frame[0]
3875	frame.append([x0,y0])
3876	G2frame.MaskKey = ''
3877	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3878	else:
3879	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3880	frame.append([Xpos,Ypos])
3881	G2imG.UpdateMasks(G2frame,Masks)
3882	wx.CallAfter(PlotImage,G2frame,newImage=False)
3883	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3884	Xpos,Ypos = [event.xdata,event.ydata]
3885	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3886	return
3887	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3888	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3889	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3890	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3891	if not len(R):
3892	del StrSta['d-zero'][-1]
3893	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3894	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3895	G2frame.StrainKey = ''
3896	G2imG.UpdateStressStrain(G2frame,StrSta)
3897	PlotStrain(G2frame,StrSta)
3898	wx.CallAfter(PlotImage,G2frame,newPlot=False)
3899	else:
3900	Xpos,Ypos = [event.xdata,event.ydata]
3901	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3902	return
3903	if G2frame.ifGetRing: #delete a calibration ring pick
3904	xypos = [Xpos,Ypos]
3905	rings = Data['ring']
3906	for ring in rings:
3907	if np.allclose(ring,xypos,.01,0):
3908	rings.remove(ring)
3909	else:
3910	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3911	itemPicked = str(G2frame.itemPicked)
3912	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3913	if 'line1' in itemPicked:
3914	Data['IOtth'][0] = max(tth,0.001)
3915	elif 'line2' in itemPicked:
3916	Data['IOtth'][1] = tth
3917	elif 'line3' in itemPicked:
3918	Data['LRazimuth'][0] = int(azm)
3919	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3920	Data['LRazimuth'][1] = int(azm)
3921
3922	Data['LRazimuth'][0] %= 360
3923	Data['LRazimuth'][1] %= 360
3924	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3925	Data['LRazimuth'][1] += 360
3926	if Data['fullIntegrate']:
3927	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3928
3929	if Data['IOtth'][0] > Data['IOtth'][1]:
3930	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3931
3932	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3933	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3934	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3935	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3936	elif 'Circle' in itemPicked and PickName == 'Masks':
3937	spots = Masks['Points']
3938	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3939	newPos = np.array([float(newPos[0]),float(newPos[1])])
3940	for spot in spots:
3941	if spot and np.allclose(np.array([spot[:2]]),newPos):
3942	spot[:2] = Xpos,Ypos
3943	G2imG.UpdateMasks(G2frame,Masks)
3944	elif 'Line2D' in itemPicked and PickName == 'Masks':
3945	Obj = G2frame.itemPicked.findobj()
3946	rings = Masks['Rings']
3947	arcs = Masks['Arcs']
3948	polygons = Masks['Polygons']
3949	frame = Masks['Frames']
3950	for ring in G2frame.ringList:
3951	if Obj == ring[0]:
3952	rN = ring[1]
3953	if ring[2] == 'o':
3954	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3955	else:
3956	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3957	for arc in G2frame.arcList:
3958	if Obj == arc[0]:
3959	aN = arc[1]
3960	if arc[2] == 'o':
3961	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3962	elif arc[2] == 'i':
3963	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3964	elif arc[2] == 'l':
3965	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3966	else:
3967	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3968	for poly in G2frame.polyList: #merging points problem here?
3969	if Obj == poly[0]:
3970	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3971	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3972	pN = poly[1]
3973	for i,xy in enumerate(polygons[pN]):
3974	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3975	if event.button == 1:
3976	polygons[pN][i] = Xpos,Ypos
3977	elif event.button == 3:
3978	polygons[pN].insert(i,[Xpos,Ypos])
3979	break
3980	if frame:
3981	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3982	for i,xy in enumerate(frame):
3983	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3984	if event.button == 1:
3985	frame[i] = Xpos,Ypos
3986	elif event.button == 3:
3987	frame.insert(i,[Xpos,Ypos])
3988	break
3989	G2imG.UpdateMasks(G2frame,Masks)
3990	# else: #keep for future debugging
3991	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3992	wx.CallAfter(PlotImage,G2frame,newImage=True)
3993	G2frame.itemPicked = None
3994
3995	# PlotImage execution starts here
3996	xylim = []
3997	try:
3998	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3999	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4000	if not newPlot:
4001	Plot = Page.figure.gca() #get previous powder plot & get limits
4002	xylim = Plot.get_xlim(),Plot.get_ylim()
4003	if newImage:
4004	Page.figure.clf()
4005	Plot = Page.figure.gca() #get a fresh plot after clf()
4006	except ValueError:
4007	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
4008	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
4009	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4010	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
4011	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
4012	Page.canvas.mpl_connect('pick_event', OnImPick)
4013	Page.canvas.mpl_connect('button_release_event', OnImRelease)
4014	xylim = []
4015	Page.Choice = None
4016	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
4017	Page.SetFocus()
4018	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
4019	G2frame.G2plotNB.status.DestroyChildren()
4020	if G2frame.logPlot:
4021	Title = 'log('+Title+')'
4022	Plot.set_title(Title)
4023	try:
4024	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
4025	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
4026	if G2frame.logPlot:
4027	Page.Choice[1] = 'l: log(I) off'
4028	Page.keyPress = OnImPlotKeyPress
4029	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
4030	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
4031	'p: polygon mask','f: frame mask',)
4032	if G2frame.logPlot:
4033	Page.Choice[1] = 'l: log(I) off'
4034	Page.keyPress = OnImPlotKeyPress
4035	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
4036	Page.Choice = (' key press','a: add new ring',)
4037	Page.keyPress = OnImPlotKeyPress
4038	except TypeError:
4039	pass
4040	size,imagefile,imagetag = G2frame.PatternTree.GetImageLoc(G2frame.Image)
4041	dark = Data.get('dark image',[0,''])
4042	if imagefile != G2frame.oldImagefile or G2frame.oldImageTag != imagetag or dark[0]: # always reread to apply dark correction
4043	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
4044	if not imagefile:
4045	G2frame.G2plotNB.Delete('2D Powder Image')
4046	return
4047	if imagetag:
4048	G2frame.PatternTree.SetItemPyData(G2frame.Image,
4049	[size,(imagefile,imagetag)])
4050	else:
4051	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
4052	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True,ImageTag=imagetag)
4053	if dark[0]:
4054	dsize,darkfile,darktag = G2frame.PatternTree.GetImageLoc(
4055	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,dark[0]))
4056	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True,ImageTag=darktag)
4057	G2frame.ImageZ += dark[1]*darkImg
4058	G2frame.oldImagefile = imagefile # save name of the last image file read
4059	G2frame.oldImageTag = imagetag # save tag of the last image file read
4060	#else:
4061	# if GSASIIpath.GetConfigValue('debug'): print('Skipping image reread')
4062
4063	imScale = 1
4064	if len(G2frame.ImageZ) > 1024:
4065	imScale = len(G2frame.ImageZ)/1024
4066	sizexy = Data['size']
4067	pixelSize = Data['pixelSize']
4068	scalex = 1000./pixelSize[0]
4069	scaley = 1000./pixelSize[1]
4070	Xmax = sizexy[0]*pixelSize[0]/1000.
4071	Ymax = sizexy[1]*pixelSize[1]/1000.
4072	xlim = (0,Xmax)
4073	ylim = (Ymax,0)
4074	Imin,Imax = Data['range'][1]
4075	acolor = mpl.cm.get_cmap(Data['color'])
4076	xcent,ycent = Data['center']
4077	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
4078	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
4079	#do threshold mask - "real" mask - others are just bondaries
4080	Zlim = Masks['Thresholds'][1]
4081	FlatBkg = Data.get('Flat Bkg',0.0)
4082	wx.BeginBusyCursor()
4083	try:
4084	if newImage:
4085	Imin,Imax = Data['range'][1]
4086	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
4087	MaskA = ma.getmaskarray(MA)
4088	A = G2img.ImageCompress(MA,imScale)-FlatBkg
4089	AM = G2img.ImageCompress(MaskA,imScale)
4090	if G2frame.logPlot:
4091	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
4092	A = np.where(A>0,np.log(A),0)
4093	AM = np.where(AM>0,np.log(AM),0)
4094	Imin,Imax = [np.amin(A),np.amax(A)]
4095	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
4096	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
4097	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
4098	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
4099
4100	Plot.plot(xcent,ycent,'x')
4101	#G2frame.PatternTree.GetItemText(item)
4102	if Data['showLines']:
4103	LRAzim = Data['LRazimuth'] #NB: integers
4104	Nazm = Data['outAzimuths']
4105	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
4106	AzmthOff = Data['azmthOff']
4107	IOtth = Data['IOtth']
4108	wave = Data['wavelength']
4109	dspI = wave/(2.0*sind(IOtth[0]/2.0))
4110	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
4111	dspO = wave/(2.0*sind(IOtth[1]/2.0))
4112	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
4113	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
4114	if ellI:
4115	xyI = []
4116	for azm in Azm:
4117	xy = G2img.GetDetectorXY(dspI,azm,Data)
4118	if np.any(xy):
4119	xyI.append(xy)
4120	if len(xyI):
4121	xyI = np.array(xyI)
4122	arcxI,arcyI = xyI.T
4123	Plot.plot(arcxI,arcyI,picker=3)
4124	if ellO:
4125	xyO = []
4126	for azm in Azm:
4127	xy = G2img.GetDetectorXY(dspO,azm,Data)
4128	if np.any(xy):
4129	xyO.append(xy)
4130	if len(xyO):
4131	xyO = np.array(xyO)
4132	arcxO,arcyO = xyO.T
4133	Plot.plot(arcxO,arcyO,picker=3)
4134	if ellO and ellI:
4135	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
4136	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
4137	for i in range(Nazm):
4138	cake = LRAzim[0]+i*delAzm-AzmthOff
4139	if Data['centerAzm']:
4140	cake += delAzm/2.
4141	ind = np.searchsorted(Azm,cake)
4142	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
4143
4144	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
4145	for xring,yring in Data['ring']:
4146	Plot.plot(xring,yring,'r+',picker=3)
4147	if Data['setRings']:
4148	N = 0
4149	for ring in Data['rings']:
4150	xring,yring = np.array(ring).T[:2]
4151	Plot.plot(xring,yring,'.',color=colors[N%6])
4152	N += 1
4153	for ellipse in Data['ellipses']: #what about hyperbola?
4154	cent,phi,[width,height],col = ellipse
4155	if width > 0: #ellipses
4156	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
4157	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
4158	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
4159	for N,ring in enumerate(StrSta['d-zero']):
4160	xring,yring = ring['ImxyObs']
4161	Plot.plot(xring,yring,colors[N%6]+'.')
4162	#masks - mask lines numbered after integration limit lines
4163	spots = Masks['Points']
4164	rings = Masks['Rings']
4165	arcs = Masks['Arcs']
4166	polygons = Masks['Polygons']
4167	if 'Frames' not in Masks:
4168	Masks['Frames'] = []
4169	frame = Masks['Frames']
4170	for spot in spots:
4171	if spot:
4172	x,y,d = spot
4173	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
4174	G2frame.ringList = []
4175	for iring,ring in enumerate(rings):
4176	if ring:
4177	tth,thick = ring
4178	wave = Data['wavelength']
4179	xy1 = []
4180	xy2 = []
4181	Azm = np.linspace(0,362,181)
4182	for azm in Azm:
4183	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4184	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4185	x1,y1 = np.array(xy1).T
4186	x2,y2 = np.array(xy2).T
4187	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4188	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4189	G2frame.arcList = []
4190	for iarc,arc in enumerate(arcs):
4191	if arc:
4192	tth,azm,thick = arc
4193	wave = Data['wavelength']
4194	xy1 = []
4195	xy2 = []
4196	aR = azm[0],azm[1],azm[1]-azm[0]
4197	if azm[1]-azm[0] > 180:
4198	aR[2] /= 2
4199	Azm = np.linspace(aR[0],aR[1],aR[2])
4200	for azm in Azm:
4201	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4202	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4203	x1,y1 = np.array(xy1).T
4204	x2,y2 = np.array(xy2).T
4205	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4206	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4207	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4208	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4209	G2frame.polyList = []
4210	for ipoly,polygon in enumerate(polygons):
4211	if polygon:
4212	x,y = np.hsplit(np.array(polygon),2)
4213	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4214	Plot.plot(x,y,'r')
4215	G2frame.frameList = []
4216	if frame:
4217	x,y = np.hsplit(np.array(frame),2)
4218	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4219	Plot.plot(x,y,'g')
4220	if newImage:
4221	colorBar = Page.figure.colorbar(Img)
4222	Plot.set_xlim(xlim)
4223	Plot.set_ylim(ylim)
4224	if Data['invert_x']:
4225	Plot.invert_xaxis()
4226	if Data['invert_y']:
4227	Plot.invert_yaxis()
4228	if not newPlot and xylim:
4229	Page.toolbar.push_current()
4230	Plot.set_xlim(xylim[0])
4231	Plot.set_ylim(xylim[1])
4232	xylim = []
4233	Page.toolbar.push_current()
4234	Page.toolbar.draw()
4235	# patch for wx 2.9 on Mac, to force a redraw
4236	i,j= wx.__version__.split('.')[0:2]
4237	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4238	Page.canvas.draw()
4239	else:
4240	Page.canvas.draw()
4241	finally:
4242	wx.EndBusyCursor()
4243
4244	################################################################################
4245	##### PlotIntegration
4246	################################################################################
4247
4248	def PlotIntegration(G2frame,newPlot=False,event=None):
4249	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4250	'''
4251
4252	def OnMotion(event):
4253	Page.canvas.SetToolTipString('')
4254	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4255	azm = event.ydata
4256	tth = event.xdata
4257	if azm and tth:
4258	G2frame.G2plotNB.status.SetFields(\
4259	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4260
4261	try:
4262	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4263	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4264	if not newPlot:
4265	Plot = Page.figure.gca() #get previous plot & get limits
4266	xylim = Plot.get_xlim(),Plot.get_ylim()
4267	Page.figure.clf()
4268	Plot = Page.figure.gca() #get a fresh plot after clf()
4269
4270	except ValueError:
4271	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4272	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4273	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4274	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4275	Page.views = False
4276	view = False
4277	Page.Choice = None
4278	if not event:
4279	Page.SetFocus()
4280
4281	Data = G2frame.PatternTree.GetItemPyData(
4282	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4283	image = G2frame.Integrate[0]
4284	xsc = G2frame.Integrate[1]
4285	ysc = G2frame.Integrate[2]
4286	Imin,Imax = Data['range'][1]
4287	acolor = mpl.cm.get_cmap(Data['color'])
4288	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4289	Plot.set_ylabel('azimuth',fontsize=12)
4290	Plot.set_xlabel('2-theta',fontsize=12)
4291	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4292	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4293	colorBar = Page