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source: trunk/GSASIIplot.py @ 1993

Last change on this file since 1993 was 1993, checked in by vondreele, 8 years ago
numerical derivatives for x modulations - work but slow show density map slices as tau changed for SS structures
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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2015-10-08 21:09:47 +0000 (Thu, 08 Oct 2015) $
9	# $Author: vondreele $
10	# $Revision: 1993 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 1993 2015-10-08 21:09:47Z 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: 1993 $")
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 = '(%3d,%3d,%3d)'%(zpos,xpos,ypos)
368	elif '010' in Data['Zone']:
369	HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos)
370	elif '001' in Data['Zone']:
371	HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos)
372	Page.canvas.SetToolTipString(HKLtxt)
373	G2frame.G2plotNB.status.SetStatusText('HKL = '+HKLtxt,0)
374	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
375
376	def OnSCPress(event):
377	zpos = Data['Layer']
378	xpos = event.xdata
379	if xpos:
380	pos = int(round(event.xdata)),int(round(event.ydata))
381	if '100' in Data['Zone']:
382	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1]))
383	hkl = np.array([zpos,pos[0],pos[1]])
384	elif '010' in Data['Zone']:
385	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1]))
386	hkl = np.array([pos[0],zpos,pos[1]])
387	elif '001' in Data['Zone']:
388	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos))
389	hkl = np.array([pos[0],pos[1],zpos])
390	h,k,l = hkl
391	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
392	if len(hklf):
393	Fosq,sig,Fcsq = hklf[0]
394	HKLtxt = '( %.2f %.3f %.2f %.2f)'%(Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
395	G2frame.G2plotNB.status.SetStatusText('Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt,1)
396
397	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
398	if not Title:
399	Title = Name
400	try:
401	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
402	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
403	if not newPlot:
404	Plot = Page.figure.gca() #get previous powder plot & get limits
405	xylim = Plot.get_xlim(),Plot.get_ylim()
406	Page.figure.clf()
407	Plot = Page.figure.gca() #get a fresh plot after clf()
408	except ValueError:
409	Plot = G2frame.G2plotNB.addMpl('Structure Factors').gca()
410	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
411	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
412	Page.canvas.mpl_connect('button_press_event', OnSCPress)
413	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
414	Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
415	Page.keyPress = OnSCKeyPress
416	Page.Choice = (' key press','i: increase scale','d: decrease scale',
417	'h: select 100 zone','k: select 010 zone','l: select 001 zone',
418	'f: select Fo','s: select Fosq','u: select unit Fc',
419	'+: increase index','-: decrease index','0: zero layer',)
420	if 'HKLF' in Name:
421	Page.Choice += ('w: select \|DFsq\|/sig','1: select \|DFsq\|>sig','3: select \|DFsq\|>3sig',)
422	Page.SetFocus()
423
424	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
425	Plot.set_aspect(aspect='equal')
426
427	Type = Data['Type']
428	scale = Data['Scale']
429	HKLmax = Data['HKLmax']
430	HKLmin = Data['HKLmin']
431	FosqMax = Data['FoMax']
432	Super = Data['Super']
433	SuperVec = []
434	if Super:
435	SuperVec = np.array(Data['SuperVec'][0])
436	FoMax = math.sqrt(FosqMax)
437	xlabel = ['k, h=','h, k=','h, l=']
438	ylabel = ['l','l','k']
439	zones = ['100','010','001']
440	pzone = [[1,2],[0,2],[0,1]]
441	izone = zones.index(Data['Zone'])
442	Plot.set_title(Data['Type']+' for '+Title)
443	HKL = []
444	HKLF = []
445	time0 = time.time()
446	for refl in HKLref:
447	H = refl[:3]
448	if 'HKLF' in Name:
449	Fosq,sig,Fcsq = refl[5+Super:8+Super]
450	else:
451	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
452	if Super:
453	HKL.append(H+SuperVec*refl[3])
454	else:
455	HKL.append(H)
456	HKLF.append([Fosq,sig,Fcsq])
457	if H[izone] == Data['Layer']:
458	A = 0
459	B = 0
460	if Type == 'Fosq':
461	A = scale*Fosq/FosqMax
462	B = scale*Fcsq/FosqMax
463	C = abs(A-B)
464	elif Type == 'Fo':
465	A = scale*math.sqrt(max(0,Fosq))/FoMax
466	B = scale*math.sqrt(max(0,Fcsq))/FoMax
467	C = abs(A-B)
468	elif Type == 'Unit Fc':
469	A = scale/2
470	B = scale/2
471	C = 0.0
472	if Fcsq and Fosq > 0:
473	A *= min(1.0,Fosq/Fcsq)
474	C = abs(A-B)
475	elif Type == '\|DFsq\|/sig':
476	if sig > 0.:
477	A = (Fosq-Fcsq)/(3*sig)
478	B = 0
479	elif Type == '\|DFsq\|>sig':
480	if sig > 0.:
481	A = (Fosq-Fcsq)/(3*sig)
482	if abs(A) < 1.0: A = 0
483	B = 0
484	elif Type == '\|DFsq\|>3sig':
485	if sig > 0.:
486	A = (Fosq-Fcsq)/(3*sig)
487	if abs(A) < 3.0: A = 0
488	B = 0
489	if Super:
490	h = H+SuperVec*refl[3]
491	else:
492	h = H
493	xy = (h[pzone[izone][0]],h[pzone[izone][1]])
494	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
495	if A > 0.0:
496	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
497	else:
498	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w'))
499	else:
500	if A > 0.0 and A > B:
501	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
502	if B:
503	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
504	if A < B:
505	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
506	radius = C
507	if radius > 0:
508	if A > B:
509	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
510	else:
511	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
512	# print 'plot time: %.3f'%(time.time()-time0)
513	HKL = np.array(HKL)
514	HKLF = np.array(HKLF)
515	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
516	Plot.set_ylabel(ylabel[izone],fontsize=12)
517	if not newPlot:
518	Page.toolbar.push_current()
519	Plot.set_xlim(xylim[0])
520	Plot.set_ylim(xylim[1])
521	# xylim = []
522	Page.toolbar.push_current()
523	Page.toolbar.draw()
524	else:
525	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
526	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
527	Page.canvas.draw()
528
529	################################################################################
530	##### Plot3DSngl
531	################################################################################
532
533	def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=False):
534	'''3D Structure factor plotting package - displays reflections as rings proportional
535	to F, F**2, etc. as requested as 3D array
536	'''
537
538	global ifBox
539	ifBox = False
540	def OnKeyBox(event):
541	mode = cb.GetValue()
542	if mode in ['jpeg','bmp','tiff',]:
543	try:
544	import Image as Im
545	except ImportError:
546	try:
547	from PIL import Image as Im
548	except ImportError:
549	print "PIL/pillow Image module not present. Cannot save images without this"
550	raise Exception("PIL/pillow Image module not found")
551	try:
552	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
553	except NameError: #for when generalData doesn't exist!
554	Fname = os.path.join(Mydir,'unknown'+'.'+mode)
555	print Fname+' saved'
556	size = Page.canvas.GetSize()
557	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
558	if mode in ['jpeg',]:
559	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
560	im = Im.new("RGBA", (size[0],size[1]))
561	else:
562	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
563	im = Im.new("RGB", (size[0],size[1]))
564	im.fromstring(Pix)
565	im.save(Fname,mode)
566	cb.SetValue(' save as/key:')
567	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
568	else:
569	event.key = cb.GetValue()[0]
570	cb.SetValue(' save as/key:')
571	wx.CallAfter(OnKey,event)
572	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
573
574	def OnKey(event): #on key UP!!
575	global ifBox
576	Choice = {'F':'Fo','S':'Fosq','U':'Unit','D':'dFsq','W':'dFsq/sig'}
577	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]])}
578	try:
579	keyCode = event.GetKeyCode()
580	if keyCode > 255:
581	keyCode = 0
582	key = chr(keyCode)
583	except AttributeError: #if from OnKeyBox above
584	key = str(event.key).upper()
585	if key in ['C','H','K','L']:
586	if key == 'C':
587	Data['Zone'] = False
588	key = 'L'
589	Data['viewKey'] = key
590	drawingData['viewPoint'][0] = np.array(drawingData['default'])
591	drawingData['viewDir'] = viewChoice[key][0]
592	drawingData['viewUp'] = viewChoice[key][1]
593	drawingData['oldxy'] = []
594	if Data['Zone']:
595	if key == 'L':
596	Q = [-1,0,0,0]
597	else:
598	V0 = viewChoice[key][0]
599	V1 = viewChoice[key][1]
600	V0 = np.inner(Amat,V0)
601	V1 = np.inner(Amat,V1)
602	V0 /= nl.norm(V0)
603	V1 /= nl.norm(V1)
604	A = np.arccos(np.sum(V1*V0))
605	Q = G2mth.AV2Q(-A,viewChoice[key][2])
606	G2frame.G2plotNB.status.SetStatusText('zone = %s'%(str(list(viewChoice[key][0]))),1)
607	else:
608	V0 = viewChoice[key][0]
609	V = np.inner(Bmat,V0)
610	V /= np.sqrt(np.sum(V**2))
611	V *= np.array([0,0,1])
612	A = np.arccos(np.sum(V*V0))
613	Q = G2mth.AV2Q(-A,viewChoice[key][2])
614	drawingData['Quaternion'] = Q
615	elif key in 'Z':
616	Data['Zone'] = not Data['Zone']
617	elif key in 'B':
618	ifBox = not ifBox
619	elif key in ['+','=']:
620	Data['Scale'] *= 1.25
621	elif key == '-':
622	Data['Scale'] /= 1.25
623	elif key == 'P':
624	vec = viewChoice[Data['viewKey']][0]
625	drawingData['viewPoint'][0] -= vec
626	elif key == 'N':
627	vec = viewChoice[Data['viewKey']][0]
628	drawingData['viewPoint'][0] += vec
629	elif key == '0':
630	drawingData['viewPoint'][0] = np.array([0,0,0])
631	Data['Scale'] = 1.0
632	elif key == 'I':
633	Data['Iscale'] = not Data['Iscale']
634	elif key in Choice:
635	Data['Type'] = Choice[key]
636	Draw('key')
637
638	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
639	if Title and Title in G2frame.GetPhaseData(): #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
640	generalData = G2frame.GetPhaseData()[Title]['General']
641	cell = generalData['Cell'][1:7]
642	Mydir = generalData['Mydir']
643	else:
644	Title = 'Unknown'
645	cell = [10,10,10,90,90,90]
646	Mydir = G2frame.dirname
647	drawingData = Data['Drawing']
648	Super = Data['Super']
649	SuperVec = []
650	if Super:
651	SuperVec = np.array(Data['SuperVec'][0])
652	defaultViewPt = copy.copy(drawingData['viewPoint'])
653	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
654	Gmat,gmat = G2lat.cell2Gmat(cell)
655	invcell = G2lat.Gmat2cell(Gmat)
656	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
657	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
658	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
659	Wt = np.array([255,255,255])
660	Rd = np.array([255,0,0])
661	Gr = np.array([0,255,0])
662	wxGreen = wx.Colour(0,255,0)
663	Bl = np.array([0,0,255])
664	Or = np.array([255,128,0])
665	wxOrange = wx.Colour(255,128,0)
666	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]])
667	uEdges = np.array([
668	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
669	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
670	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
671	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
672	def FillHKLRC():
673	R = np.zeros(len(hklRef))
674	C = []
675	HKL = []
676	RC = []
677	for i,refl in enumerate(hklRef):
678	H = refl[:3]
679	if 'HKLF' in Name:
680	Fosq,sig,Fcsq = refl[5+Super:8+Super]
681	if refl[3+Super] < 0:
682	Fosq,sig,Fcsq = [0,1,0]
683	else:
684	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
685	if Super:
686	HKL.append(H+SuperVec*refl[3])
687	else:
688	HKL.append(H)
689	if Data['Type'] == 'Unit':
690	R[i] = 0.1
691	C.append(Gr)
692	elif Data['Type'] == 'Fosq':
693	if Fosq > 0:
694	R[i] = Fosq
695	C.append(Gr)
696	else:
697	R[i] = -Fosq
698	C.append(Rd)
699	elif Data['Type'] == 'Fo':
700	if Fosq > 0:
701	R[i] = np.sqrt(Fosq)
702	C.append(Gr)
703	else:
704	R[i] = np.sqrt(-Fosq)
705	C.append(Rd)
706	elif Data['Type'] == 'dFsq/sig':
707	dFsig = (Fosq-Fcsq)/sig
708	if dFsig > 0:
709	R[i] = dFsig
710	C.append(Gr)
711	else:
712	R[i] = -dFsig
713	C.append(Rd)
714	elif Data['Type'] == 'dFsq':
715	dF = Fosq-Fcsq
716	if dF > 0:
717	R[i] = dF
718	C.append(Gr)
719	else:
720	R[i] = -dF
721	C.append(Rd)
722	R /= np.max(R)
723	R *= Data['Scale']
724	R = np.where(R<1.e-5,1.e-5,R)
725	if Data['Iscale']:
726	R = np.where(R<=1.,R,1.)
727	C = np.array(C)
728	C = (C.T*R).T
729	R = np.ones_like(R)*0.05
730	return HKL,zip(list(R),C)
731
732	def GetTruePosition(xy):
733	View = glGetIntegerv(GL_VIEWPORT)
734	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
735	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
736	Zmax = 1.
737	xy = [int(xy[0]),int(View[3]-xy[1])]
738	for i,ref in enumerate(hklRef):
739	h,k,l = ref[:3]
740	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
741	XY = [int(X),int(Y)]
742	if np.allclose(xy,XY,atol=10) and Z < Zmax:
743	Zmax = Z
744	return [int(h),int(k),int(l)]
745
746	def SetTranslation(newxy):
747	#first get translation vector in screen coords.
748	oldxy = drawingData['oldxy']
749	if not len(oldxy): oldxy = list(newxy)
750	dxy = newxy-oldxy
751	drawingData['oldxy'] = list(newxy)
752	V = np.array([-dxy[0],dxy[1],0.])
753	#then transform to rotated crystal coordinates & apply to view point
754	Q = drawingData['Quaternion']
755	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
756	Tx,Ty,Tz = drawingData['viewPoint'][0]
757	Tx += V[0]*0.1
758	Ty += V[1]*0.1
759	Tz += V[2]*0.1
760	drawingData['viewPoint'][0] = np.array([Tx,Ty,Tz])
761
762	def SetRotation(newxy):
763	'Perform a rotation in x-y space due to a left-mouse drag'
764	#first get rotation vector in screen coords. & angle increment
765	oldxy = drawingData['oldxy']
766	if not len(oldxy): oldxy = list(newxy)
767	dxy = newxy-oldxy
768	drawingData['oldxy'] = list(newxy)
769	V = np.array([dxy[1],dxy[0],0.])
770	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
771	if not A: return # nothing changed, nothing to do
772	# next transform vector back to xtal coordinates via inverse quaternion
773	# & make new quaternion
774	Q = drawingData['Quaternion']
775	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
776	DQ = G2mth.AVdeg2Q(A,V)
777	Q = G2mth.prodQQ(Q,DQ)
778	drawingData['Quaternion'] = Q
779	# finally get new view vector - last row of rotation matrix
780	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
781	VD /= np.sqrt(np.sum(VD**2))
782	drawingData['viewDir'] = VD
783
784	def SetRotationZ(newxy):
785	#first get rotation vector (= view vector) in screen coords. & angle increment
786	View = glGetIntegerv(GL_VIEWPORT)
787	cent = [View[2]/2,View[3]/2]
788	oldxy = drawingData['oldxy']
789	if not len(oldxy): oldxy = list(newxy)
790	dxy = newxy-oldxy
791	drawingData['oldxy'] = list(newxy)
792	V = drawingData['viewDir']
793	A = [0,0]
794	A[0] = dxy[1]*.25
795	A[1] = dxy[0]*.25
796	if newxy[0] > cent[0]:
797	A[0] *= -1
798	if newxy[1] < cent[1]:
799	A[1] *= -1
800	# next transform vector back to xtal coordinates & make new quaternion
801	Q = drawingData['Quaternion']
802	V = np.inner(Amat,V)
803	Qx = G2mth.AVdeg2Q(A[0],V)
804	Qy = G2mth.AVdeg2Q(A[1],V)
805	Q = G2mth.prodQQ(Q,Qx)
806	Q = G2mth.prodQQ(Q,Qy)
807	drawingData['Quaternion'] = Q
808
809	def OnMouseDown(event):
810	xy = event.GetPosition()
811	drawingData['oldxy'] = list(xy)
812
813	def OnMouseMove(event):
814	if event.ShiftDown(): #don't want any inadvertant moves when picking
815	return
816	newxy = event.GetPosition()
817
818	if event.Dragging():
819	if event.LeftIsDown():
820	SetRotation(newxy)
821	Q = drawingData['Quaternion']
822	elif event.RightIsDown():
823	SetTranslation(newxy)
824	Tx,Ty,Tz = drawingData['viewPoint'][0]
825	elif event.MiddleIsDown():
826	SetRotationZ(newxy)
827	Q = drawingData['Quaternion']
828	Draw('move')
829	else:
830	hkl = GetTruePosition(newxy)
831	if hkl:
832	h,k,l = hkl
833	Page.canvas.SetToolTipString('%d,%d,%d'%(h,k,l))
834	G2frame.G2plotNB.status.SetStatusText('hkl = %d,%d,%d'%(h,k,l),1)
835
836	def OnMouseWheel(event):
837	if event.ShiftDown():
838	return
839	drawingData['cameraPos'] += event.GetWheelRotation()/120.
840	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
841	Draw('wheel')
842
843	def SetBackground():
844	R,G,B,A = Page.camera['backColor']
845	glClearColor(R,G,B,A)
846	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
847
848	def SetLights():
849	glEnable(GL_DEPTH_TEST)
850	glShadeModel(GL_SMOOTH)
851	glEnable(GL_LIGHTING)
852	glEnable(GL_LIGHT0)
853	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
854	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
855	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
856
857	def RenderBox(x,y,z):
858	xyz = np.array([x,y,z])
859	glEnable(GL_COLOR_MATERIAL)
860	glLineWidth(1)
861	glPushMatrix()
862	glTranslate(x,y,z)
863	glColor4ubv([0,0,0,0])
864	glBegin(GL_LINES)
865	for line,color in zip(uEdges,uColors):
866	glColor3ubv(color)
867	glVertex3fv(line[0])
868	glVertex3fv(line[1])
869	glEnd()
870	glPopMatrix()
871	glColor4ubv([0,0,0,0])
872	glDisable(GL_COLOR_MATERIAL)
873
874	def RenderUnitVectors(x,y,z):
875	xyz = np.array([x,y,z])
876	glEnable(GL_COLOR_MATERIAL)
877	glLineWidth(1)
878	glPushMatrix()
879	glTranslate(x,y,z)
880	glBegin(GL_LINES)
881	for line,color in zip(uEdges,uColors)[:3]:
882	glColor3ubv(color)
883	glVertex3fv([0,0,0])
884	# glVertex3fv(-line[1])
885	glVertex3fv(line[1])
886	glEnd()
887	glPopMatrix()
888	glColor4ubv([0,0,0,0])
889	glDisable(GL_COLOR_MATERIAL)
890
891	def RenderDots(XYZ,RC):
892	glEnable(GL_COLOR_MATERIAL)
893	XYZ = np.array(XYZ)
894	glPushMatrix()
895	for xyz,rc in zip(XYZ,RC):
896	x,y,z = xyz
897	r,c = rc
898	glColor3ubv(c)
899	glPointSize(r*50)
900	glBegin(GL_POINTS)
901	glVertex3fv(xyz)
902	glEnd()
903	glPopMatrix()
904	glColor4ubv([0,0,0,0])
905	glDisable(GL_COLOR_MATERIAL)
906
907	def Draw(caller=''):
908	#useful debug?
909	# if caller:
910	# print caller
911	# end of useful debug
912	G2frame.G2plotNB.status.SetStatusText('Plot type = %s for %s'%(Data['Type'],Name),1)
913	VS = np.array(Page.canvas.GetSize())
914	aspect = float(VS[0])/float(VS[1])
915	cPos = drawingData['cameraPos']
916	Zclip = drawingData['Zclip']*cPos/20.
917	if Data['Zone']:
918	Zclip = 0.1
919	Q = drawingData['Quaternion']
920	Tx,Ty,Tz = drawingData['viewPoint'][0][:3]
921	G,g = G2lat.cell2Gmat(cell)
922	GS = G
923	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
924	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
925	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
926
927	HKL,RC = FillHKLRC()
928
929	SetBackground()
930	glInitNames()
931	glPushName(0)
932
933	glMatrixMode(GL_PROJECTION)
934	glLoadIdentity()
935	glViewport(0,0,VS[0],VS[1])
936	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
937	gluLookAt(0,0,cPos,0,0,0,0,1,0)
938	SetLights()
939
940	glMatrixMode(GL_MODELVIEW)
941	glLoadIdentity()
942	matRot = G2mth.Q2Mat(Q)
943	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
944	glMultMatrixf(matRot.T)
945	glMultMatrixf(B4mat.T)
946	glTranslate(-Tx,-Ty,-Tz)
947	x,y,z = drawingData['viewPoint'][0]
948	if ifBox:
949	RenderBox(x,y,z)
950	else:
951	RenderUnitVectors(x,y,z)
952	RenderUnitVectors(0,0,0)
953	RenderDots(HKL,RC)
954	time0 = time.time()
955	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
956	Page.canvas.SwapBuffers()
957
958	# PlotStructure execution starts here (N.B. initialization above)
959	try:
960	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
961	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
962	except ValueError:
963	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
964	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
965	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
966	Page.views = False
967	view = False
968	altDown = False
969	Font = Page.GetFont()
970	Page.SetFocus()
971	Page.Choice = None
972	choice = [' save as/key:','jpeg','tiff','bmp','h: view down h','k: view down k','l: view down l',
973	'z: zero zone toggle','c: reset to default','b: toggle box ','+: increase scale','-: decrease scale',
974	'f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
975	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
976	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
977	cb.SetValue(' save as/key:')
978	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
979	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
980	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
981	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
982	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
983	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
984	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
985	Page.camera['position'] = drawingData['cameraPos']
986	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
987	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
988	Page.controls = Data
989	try:
990	Page.canvas.SetCurrent()
991	except:
992	pass
993	Draw('main')
994	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
995
996
997	################################################################################
998	##### PlotPatterns
999	################################################################################
1000
1001	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
1002	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
1003	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
1004	plotting available.
1005	'''
1006	global exclLines
1007	global DifLine
1008	global Ymax
1009	plottype = plotType
1010	#patch
1011	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
1012	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
1013	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
1014	'refDelt':0.01,})
1015	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
1016	#end patch
1017	def OnPlotKeyPress(event):
1018	try: #one way to check if key stroke will work on plot
1019	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1020	except TypeError:
1021	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1022	return
1023	newPlot = False
1024	if event.key == 'w':
1025	G2frame.Weight = not G2frame.Weight
1026	if not G2frame.Weight and 'PWDR' in plottype:
1027	G2frame.SinglePlot = True
1028	newPlot = True
1029	elif event.key == 'e' and 'SASD' in plottype:
1030	G2frame.ErrorBars = not G2frame.ErrorBars
1031	elif event.key == 'b':
1032	G2frame.SubBack = not G2frame.SubBack
1033	if not G2frame.SubBack:
1034	G2frame.SinglePlot = True
1035	elif event.key == 'n':
1036	if G2frame.Contour:
1037	pass
1038	else:
1039	G2frame.logPlot = not G2frame.logPlot
1040	if not G2frame.logPlot:
1041	Pattern[0]['Offset'][0] = 0
1042	newPlot = True
1043	elif event.key == 's' and 'PWDR' in plottype:
1044	if G2frame.Contour:
1045	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1046	choice.sort()
1047	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1048	if dlg.ShowModal() == wx.ID_OK:
1049	sel = dlg.GetSelection()
1050	G2frame.ContourColor = choice[sel]
1051	else:
1052	G2frame.ContourColor = 'Paired'
1053	dlg.Destroy()
1054	elif G2frame.SinglePlot:
1055	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1056	if G2frame.plotStyle['sqrtPlot']:
1057	Pattern[0]['delOffset'] = .002
1058	Pattern[0]['refOffset'] = -1.0
1059	Pattern[0]['refDelt'] = .001
1060	else:
1061	Pattern[0]['delOffset'] = .02
1062	Pattern[0]['refOffset'] = -1.0
1063	Pattern[0]['refDelt'] = .01
1064	newPlot = True
1065	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1066	if G2frame.Contour:
1067	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1068	elif Pattern[0]['Offset'][0] < 100.:
1069	Pattern[0]['Offset'][0] += 1.
1070	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1071	if G2frame.Contour:
1072	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1073	elif Pattern[0]['Offset'][0] > 0.:
1074	Pattern[0]['Offset'][0] -= 1.
1075	elif event.key == 'l' and not G2frame.SinglePlot:
1076	Pattern[0]['Offset'][1] -= 1.
1077	elif event.key == 'r' and not G2frame.SinglePlot:
1078	Pattern[0]['Offset'][1] += 1.
1079	elif event.key == 'o' and not G2frame.SinglePlot:
1080	G2frame.Cmax = 1.0
1081	Pattern[0]['Offset'] = [0,0]
1082	elif event.key == 'c' and 'PWDR' in plottype:
1083	newPlot = True
1084	if not G2frame.Contour:
1085	G2frame.SinglePlot = False
1086	Pattern[0]['Offset'] = [0.,0.]
1087	else:
1088	G2frame.SinglePlot = True
1089	G2frame.Contour = not G2frame.Contour
1090	elif event.key == 'q':
1091	if 'PWDR' in plottype:
1092	newPlot = True
1093	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1094	G2frame.plotStyle['dPlot'] = False
1095	elif 'SASD' in plottype:
1096	newPlot = True
1097	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1098	elif event.key == 't' and 'PWDR' in plottype:
1099	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1100	G2frame.plotStyle['qPlot'] = False
1101	newPlot = True
1102	elif event.key == 'm':
1103	G2frame.plotStyle['sqrtPlot'] = False
1104	G2frame.SinglePlot = not G2frame.SinglePlot
1105	newPlot = True
1106	elif event.key in ['+','=']:
1107	if G2frame.PickId:
1108	G2frame.PickId = False
1109	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1110	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1111	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1112	'mitchell','sinc','lanczos']
1113	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1114	if dlg.ShowModal() == wx.ID_OK:
1115	sel = dlg.GetSelection()
1116	G2frame.Interpolate = choice[sel]
1117	else:
1118	G2frame.Interpolate = 'nearest'
1119	dlg.Destroy()
1120	else:
1121	# print 'no binding for key',event.key
1122	#GSASIIpath.IPyBreak()
1123	return
1124	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1125
1126	def OnMotion(event):
1127	xpos = event.xdata
1128	if xpos: #avoid out of frame mouse position
1129	ypos = event.ydata
1130	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1131	try:
1132	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1133	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1134	q = xpos
1135	dsp = 2.*np.pi/q
1136	try:
1137	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1138	except ValueError: #avoid bad value in asin beyond upper limit
1139	pass
1140	elif 'SASD' in plottype:
1141	q = xpos
1142	dsp = 2.*np.pi/q
1143	elif G2frame.plotStyle['dPlot']:
1144	dsp = xpos
1145	q = 2.*np.pi/dsp
1146	xpos = G2lat.Dsp2pos(Parms,xpos)
1147	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1148	xpos = X[xpos]
1149	dsp = G2lat.Pos2dsp(Parms,xpos)
1150	q = 2.*np.pi/dsp
1151	else:
1152	dsp = G2lat.Pos2dsp(Parms,xpos)
1153	q = 2.*np.pi/dsp
1154	if G2frame.Contour: #PWDR only
1155	if 'C' in Parms['Type'][0]:
1156	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1157	else:
1158	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1159	else:
1160	if 'C' in Parms['Type'][0]:
1161	if 'PWDR' in plottype:
1162	if G2frame.plotStyle['sqrtPlot']:
1163	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1164	else:
1165	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1166	elif 'SASD' in plottype:
1167	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1168	else:
1169	if G2frame.plotStyle['sqrtPlot']:
1170	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1171	else:
1172	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1173	if G2frame.itemPicked:
1174	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1175	if G2frame.PickId:
1176	found = []
1177	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1178	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1179	'PWDR' in pickIdText:
1180	indx = -1
1181	if pickIdText in ['Index Peak List','Unit Cells List',]:
1182	indx = -2
1183	if len(G2frame.HKL):
1184	view = Page.toolbar._views.forward()[0][:2]
1185	wid = view[1]-view[0]
1186	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1187	if len(found):
1188	if len(found[0]) > 6: #SS reflections
1189	h,k,l,m = found[0][:4]
1190	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1191	else:
1192	h,k,l = found[0][:3]
1193	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1194	else:
1195	Page.canvas.SetToolTipString('')
1196
1197	except TypeError:
1198	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1199
1200	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1201	olderr = np.seterr(invalid='ignore')
1202
1203	def OnPick(event):
1204	'''Respond to an item being picked. This usually means that the item
1205	will be dragged with the mouse.
1206	'''
1207	def OnDragMarker(event):
1208	'''Respond to dragging of a plot Marker
1209	'''
1210	Page.canvas.restore_region(savedplot)
1211	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1212	Page.figure.gca().draw_artist(G2frame.itemPicked)
1213	Page.canvas.blit(Page.figure.gca().bbox)
1214	def OnDragLine(event):
1215	'''Respond to dragging of a plot line
1216	'''
1217	Page.canvas.restore_region(savedplot)
1218	coords = G2frame.itemPicked.get_data()
1219	coords[0][0] = coords[0][1] = event.xdata
1220	coords = G2frame.itemPicked.set_data(coords)
1221	Page.figure.gca().draw_artist(G2frame.itemPicked)
1222	Page.canvas.blit(Page.figure.gca().bbox)
1223
1224	if G2frame.itemPicked is not None: return
1225	PatternId = G2frame.PatternId
1226	try:
1227	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1228	except TypeError:
1229	return
1230	PickId = G2frame.PickId
1231	pick = event.artist
1232	mouse = event.mouseevent
1233	xpos = pick.get_xdata()
1234	ypos = pick.get_ydata()
1235	ind = event.ind
1236	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1237	# convert from plot units
1238	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1239	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1240	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1241	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1242	if G2frame.plotStyle['sqrtPlot']:
1243	xy[1] = xy[1]**2
1244	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1245	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1246	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1247	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1248	data['peaks'].append(XY)
1249	data['sigDict'] = {} #now invalid
1250	G2pdG.UpdatePeakGrid(G2frame,data)
1251	PlotPatterns(G2frame,plotType=plottype)
1252	else: #picked a peak list line
1253	G2frame.itemPicked = pick
1254	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1255	if ind.all() != [0]: #picked a data point
1256	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1257	data = G2frame.PatternTree.GetItemPyData(LimitId)
1258	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1259	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1260	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1261	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1262	if G2frame.ifGetExclude:
1263	excl = [0,0]
1264	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1265	excl[1] = excl[0]+0.1
1266	data.append(excl)
1267	G2frame.ifGetExclude = False
1268	else:
1269	if mouse.button==1:
1270	data[1][0] = min(xy[0],data[1][1])
1271	if mouse.button==3:
1272	data[1][1] = max(xy[0],data[1][0])
1273	G2frame.PatternTree.SetItemPyData(LimitId,data)
1274	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1275	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1276	else: #picked a limit line
1277	# prepare to animate move of line
1278	G2frame.itemPicked = pick
1279	pick.set_linestyle(':') # set line as dotted
1280	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1281	Plot = Page.figure.gca()
1282	Page.canvas.draw() # refresh without dotted line & save bitmap
1283	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1284	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1285	pick.set_linestyle('--') # back to dashed
1286
1287	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1288	if ind.all() != [0]: #picked a data point
1289	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1290	data = G2frame.PatternTree.GetItemPyData(LimitId)
1291	if mouse.button==1:
1292	data[1][0] = min(xy[0],data[1][1])
1293	if mouse.button==3:
1294	data[1][1] = max(xy[0],data[1][0])
1295	G2frame.PatternTree.SetItemPyData(LimitId,data)
1296	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1297	else: #picked a limit line
1298	G2frame.itemPicked = pick
1299	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1300	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1301	):
1302	G2frame.itemPicked = pick
1303	pick = str(pick)
1304	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1305	# selected a fixed background point. Can move it or delete it.
1306	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1307	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1308	break
1309	# mode will be 'Add' or 'Move' or 'Del'
1310	if pick.get_marker() == 'D':
1311	# find the closest point
1312	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1313	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1314	G2frame.fixPtMarker = d2.index(min(d2))
1315	if mode == 'Move':
1316	# animate move of FixedBkg marker
1317	G2frame.itemPicked = pick
1318	pick.set_marker('\|') # change the point appearance
1319	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1320	Plot = Page.figure.gca()
1321	Page.canvas.draw() # refresh with changed point & save bitmap
1322	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1323	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1324	pick.set_marker('D') # put it back
1325	elif mode == 'Del':
1326	del backDict['FixedPoints'][G2frame.fixPtMarker]
1327	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1328	return
1329	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1330	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1331	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1332	if G2frame.cid is not None: # if there is a drag connection, delete it
1333	Page.canvas.mpl_disconnect(G2frame.cid)
1334	G2frame.cid = None
1335	PickId = G2frame.PickId # points to item in tree
1336	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1337	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1338	return
1339	# Background page, deal with fixed background points
1340	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1341	return
1342	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1343	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1344	try:
1345	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1346	except TypeError:
1347	return
1348	# unit conversions
1349	xy = [event.xdata,event.ydata]
1350	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1351	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1352	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1353	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1354	if G2frame.plotStyle['sqrtPlot']:
1355	xy[1] = xy[1]**2
1356	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1357	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1358	break
1359	if mode == 'Add':
1360	backDict['FixedPoints'].append(xy)
1361	Plot = Page.figure.gca()
1362	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1363	Page.canvas.draw()
1364	return
1365	elif G2frame.itemPicked is not None: # end of drag in move
1366	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1367	G2frame.itemPicked = None
1368	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1369	return
1370
1371	if G2frame.itemPicked is None: return
1372	if str(DifLine[0]) == str(G2frame.itemPicked):
1373	data = G2frame.PatternTree.GetItemPyData(PickId)
1374	ypos = event.ydata
1375	Pattern[0]['delOffset'] = -ypos/Ymax
1376	G2frame.itemPicked = None
1377	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1378	return
1379	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1380	xpos = event.xdata
1381	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1382	lines = []
1383	for line in G2frame.Lines:
1384	lines.append(line.get_xdata()[0])
1385	try:
1386	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1387	except ValueError:
1388	lineNo = -1
1389	if lineNo in [0,1] or lineNo in exclLines:
1390	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1391	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1392	id = lineNo/2+1
1393	id2 = lineNo%2
1394	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1395	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1396	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1397	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1398	else:
1399	limits[id][id2] = xpos
1400	if id > 1 and limits[id][0] > limits[id][1]:
1401	limits[id].reverse()
1402	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1403	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1404	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1405	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1406	elif lineNo > 1:
1407	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1408	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1409	if event.button == 3:
1410	del peaks['peaks'][lineNo-2]
1411	else:
1412	if G2frame.plotStyle['qPlot']:
1413	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1414	elif G2frame.plotStyle['dPlot']:
1415	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1416	else:
1417	peaks['peaks'][lineNo-2][0] = xpos
1418	peaks['sigDict'] = {} #no longer valid
1419	G2pdG.UpdatePeakGrid(G2frame,peaks)
1420	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1421	lines = []
1422	for line in G2frame.Lines:
1423	lines.append(line.get_xdata()[0])
1424	try:
1425	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1426	except ValueError:
1427	lineNo = -1
1428	if lineNo in [0,1]:
1429	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1430	data = G2frame.PatternTree.GetItemPyData(LimitId)
1431	data[1][lineNo] = xpos
1432	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1433	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1434	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1435	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1436	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')
1437	# GSASIIpath.IPyBreak()
1438	if Id:
1439	Phases = G2frame.PatternTree.GetItemPyData(Id)
1440	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
1441	if 'line' not in pick: #avoid data points, etc.
1442	data = G2frame.PatternTree.GetItemPyData(PatternId)
1443	num = Phases.keys().index(pick)
1444	if num:
1445	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1446	else: #1st row of refl ticks
1447	data[0]['refOffset'] = event.ydata
1448	PlotPatterns(G2frame,plotType=plottype)
1449	G2frame.itemPicked = None
1450
1451	# beginning PlotPatterns execution
1452	try:
1453	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1454	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1455	Plot = Page.figure.gca() #get previous powder plot & get limits
1456	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1457	Page.figure.clf()
1458	Plot = Page.figure.gca() #get a fresh plot after clf()
1459	except ValueError:
1460	if plottype == 'SASD':
1461	G2frame.logPlot = True
1462	G2frame.ErrorBars = True
1463	newPlot = True
1464	G2frame.Cmax = 1.0
1465	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1466	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1467	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1468	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1469	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1470	Page.canvas.mpl_connect('pick_event', OnPick)
1471	Page.canvas.mpl_connect('button_release_event', OnRelease)
1472	Page.canvas.mpl_connect('button_press_event',OnPress)
1473	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1474	Page.SetFocus()
1475	G2frame.G2plotNB.status.DestroyChildren()
1476	if G2frame.Contour:
1477	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1478	'i: interpolation method','s: color scheme','c: contour off')
1479	else:
1480	if G2frame.logPlot:
1481	if 'PWDR' in plottype:
1482	if G2frame.SinglePlot:
1483	Page.Choice = (' key press','n: log(I) off',
1484	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1485	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1486	else:
1487	Page.Choice = (' key press','n: log(I) off',
1488	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1489	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1490	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1491	elif 'SASD' in plottype:
1492	if G2frame.SinglePlot:
1493	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1494	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1495	else:
1496	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1497	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1498	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1499	else:
1500	if 'PWDR' in plottype:
1501	if G2frame.SinglePlot:
1502	Page.Choice = (' key press',
1503	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1504	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1505	'w: toggle divide by sig','+: no selection')
1506	else:
1507	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1508	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1509	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1510	'w: toggle divide by sig','+: no selection')
1511	elif 'SASD' in plottype:
1512	if G2frame.SinglePlot:
1513	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1514	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1515	else:
1516	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1517	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1518	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1519	G2frame.cid = None
1520	Page.keyPress = OnPlotKeyPress
1521	PickId = G2frame.PickId
1522	PatternId = G2frame.PatternId
1523	colors=['b','g','r','c','m','k']
1524	Lines = []
1525	exclLines = []
1526	if G2frame.SinglePlot and PatternId:
1527	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1528	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1529	PlotList = [Pattern,]
1530	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1531	G2frame.PatternId, 'Instrument Parameters'))
1532	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1533	ParmList = [Parms,]
1534	SampleList = [Sample,]
1535	Title = Pattern[-1]
1536	else:
1537	Title = os.path.split(G2frame.GSASprojectfile)[1]
1538	PlotList = []
1539	ParmList = []
1540	SampleList = []
1541	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1542	while item:
1543	if plottype in G2frame.PatternTree.GetItemText(item):
1544	Pattern = G2frame.PatternTree.GetItemPyData(item)
1545	if len(Pattern) < 3: # put name on end if needed
1546	Pattern.append(G2frame.PatternTree.GetItemText(item))
1547	if 'Offset' not in Pattern[0]: #plot offset data
1548	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1549	PlotList.append(Pattern)
1550	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1551	item,'Instrument Parameters'))[0])
1552	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1553	item, 'Sample Parameters')))
1554	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1555	lenX = 0
1556	Ymax = None
1557	for Pattern in PlotList:
1558	xye = Pattern[1]
1559	if xye[1] is None: continue
1560	if Ymax is None: Ymax = max(xye[1])
1561	Ymax = max(Ymax,max(xye[1]))
1562	if Ymax is None: return # nothing to plot
1563	offsetX = Pattern[0]['Offset'][1]
1564	offsetY = Pattern[0]['Offset'][0]
1565	if G2frame.logPlot:
1566	Title = 'log('+Title+')'
1567	Plot.set_title(Title)
1568	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1569	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1570	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1571	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1572	else:
1573	if 'C' in ParmList[0]['Type'][0]:
1574	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1575	else:
1576	if G2frame.Contour:
1577	Plot.set_xlabel(r'Channel no.',fontsize=16)
1578	else:
1579	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1580	if G2frame.Weight:
1581	if 'PWDR' in plottype:
1582	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1583	elif 'SASD' in plottype:
1584	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1585	else:
1586	if 'C' in ParmList[0]['Type'][0]:
1587	if 'PWDR' in plottype:
1588	if G2frame.plotStyle['sqrtPlot']:
1589	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1590	else:
1591	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1592	elif 'SASD' in plottype:
1593	if G2frame.sqPlot:
1594	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1595	else:
1596	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1597	else:
1598	if G2frame.plotStyle['sqrtPlot']:
1599	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1600	else:
1601	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1602	if G2frame.Contour:
1603	ContourZ = []
1604	ContourY = []
1605	Nseq = 0
1606	for N,Pattern in enumerate(PlotList):
1607	Parms = ParmList[N]
1608	Sample = SampleList[N]
1609	if 'C' in Parms['Type'][0]:
1610	wave = G2mth.getWave(Parms)
1611	else:
1612	difC = Parms['difC'][1]
1613	ifpicked = False
1614	LimitId = 0
1615	if Pattern[1] is None: continue # skip over uncomputed simulations
1616	xye = ma.array(ma.getdata(Pattern[1]))
1617	Zero = Parms.get('Zero',[0.,0.])[1]
1618	if PickId:
1619	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1620	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1621	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1622	excls = limits[2:]
1623	for excl in excls:
1624	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1625	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1626	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1627	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1628	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1629	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1630	X = G2lat.Pos2dsp(Parms,xye[0])
1631	else:
1632	X = xye[0]
1633	if not lenX:
1634	lenX = len(X)
1635	if 'PWDR' in plottype:
1636	if G2frame.plotStyle['sqrtPlot']:
1637	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1638	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1639	np.seterr(invalid=olderr['invalid'])
1640	else:
1641	Y = xye[1]+offsetYNYmax/100.0
1642	elif 'SASD' in plottype:
1643	B = xye[5]
1644	if G2frame.sqPlot:
1645	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1646	else:
1647	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1648	if LimitId and ifpicked:
1649	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1650	lims = limits[1]
1651	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1652	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1653	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1654	lims = G2lat.Pos2dsp(Parms,lims)
1655	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1656	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1657	for i,item in enumerate(limits[2:]):
1658	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1659	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1660	exclLines += [2i+2,2i+3]
1661	if G2frame.Contour:
1662	if lenX == len(X):
1663	ContourY.append(N)
1664	ContourZ.append(Y)
1665	if 'C' in ParmList[0]['Type'][0]:
1666	ContourX = X
1667	else: #'T'OF
1668	ContourX = range(lenX)
1669	Nseq += 1
1670	Plot.set_ylabel('Data sequence',fontsize=12)
1671	else:
1672	if 'SASD' in plottype and G2frame.logPlot:
1673	X = (1.01)(offsetXN)
1674	else:
1675	X += offsetX.005N
1676	Xum = ma.getdata(X)
1677	DifLine = ['']
1678	if ifpicked:
1679	if G2frame.plotStyle['sqrtPlot']:
1680	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1681	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1682	np.seterr(invalid=olderr['invalid'])
1683	else:
1684	Z = xye[3]+offsetYNYmax/100.0
1685	if 'PWDR' in plottype:
1686	if G2frame.plotStyle['sqrtPlot']:
1687	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1688	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1689	np.seterr(invalid=olderr['invalid'])
1690	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1691	else:
1692	W = xye[4]+offsetYNYmax/100.0
1693	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1694	elif 'SASD' in plottype:
1695	if G2frame.sqPlot:
1696	W = xye[4]X*4
1697	Z = xye[3]X*4
1698	B = BX*4
1699	else:
1700	W = xye[4]
1701	if G2frame.SubBack:
1702	YB = Y-B
1703	ZB = Z
1704	else:
1705	YB = Y
1706	ZB = Z+B
1707	Plot.set_yscale("log",nonposy='mask')
1708	if np.any(W>0.):
1709	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1710	else:
1711	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1712	if G2frame.logPlot:
1713	if 'PWDR' in plottype:
1714	Plot.set_yscale("log",nonposy='mask')
1715	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1716	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1717	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1718	elif 'SASD' in plottype:
1719	Plot.set_xscale("log",nonposx='mask')
1720	Ibeg = np.searchsorted(X,limits[1][0])
1721	Ifin = np.searchsorted(X,limits[1][1])
1722	if G2frame.Weight:
1723	Plot.set_yscale("linear")
1724	DS = (YB-ZB)*np.sqrt(xye[2])
1725	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1726	Plot.axhline(0.,color=wx.BLACK)
1727	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1728	else:
1729	Plot.set_yscale("log",nonposy='mask')
1730	if G2frame.ErrorBars:
1731	if G2frame.sqPlot:
1732	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1733	ecolor=colors[N%6],picker=3.,clip_on=False)
1734	else:
1735	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1736	ecolor=colors[N%6],picker=3.,clip_on=False)
1737	else:
1738	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1739	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1740	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1741	elif G2frame.Weight and 'PWDR' in plottype:
1742	DY = xye[1]*np.sqrt(xye[2])
1743	Ymax = max(DY)
1744	DZ = xye[3]*np.sqrt(xye[2])
1745	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1746	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1747	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1748	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1749	Plot.axhline(0.,color=wx.BLACK)
1750	else:
1751	if G2frame.SubBack:
1752	if 'PWDR' in plottype:
1753	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1754	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1755	else:
1756	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1757	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1758	else:
1759	if 'PWDR' in plottype:
1760	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1761	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1762	else:
1763	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1764	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1765	if 'PWDR' in plottype:
1766	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1767	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1768	Plot.axhline(0.,color=wx.BLACK)
1769	Page.canvas.SetToolTipString('')
1770	if PickId:
1771	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1772	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1773	Page.canvas.SetToolTipString(tip)
1774	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1775	for item in data['peaks']:
1776	if G2frame.plotStyle['qPlot']:
1777	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1778	elif G2frame.plotStyle['dPlot']:
1779	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1780	else:
1781	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1782	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1783	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1784	Page.canvas.SetToolTipString(tip)
1785	data = G2frame.LimitsTable.GetData()
1786
1787	else: #not picked
1788	if G2frame.logPlot:
1789	if 'PWDR' in plottype:
1790	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1791	elif 'SASD' in plottype:
1792	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1793	else:
1794	if 'PWDR' in plottype:
1795	Plot.plot(X,Y,colors[N%6],picker=False)
1796	elif 'SASD' in plottype:
1797	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1798	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1799
1800	if G2frame.logPlot and 'PWDR' in plottype:
1801	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1802	if PickId and not G2frame.Contour:
1803	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1804	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1805	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1806	if not len(peaks): return # are there any peaks?
1807	for peak in peaks[0]:
1808	if peak[2]:
1809	if G2frame.plotStyle['qPlot']:
1810	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1811	if G2frame.plotStyle['dPlot']:
1812	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1813	else:
1814	Plot.axvline(peak[0],color='b')
1815	for hkl in G2frame.HKL:
1816	clr = 'r'
1817	if len(hkl) > 6 and hkl[3]:
1818	clr = 'g'
1819	if G2frame.plotStyle['qPlot']:
1820	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1821	if G2frame.plotStyle['dPlot']:
1822	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1823	else:
1824	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1825	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1826	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1827	refColors=['b','r','c','g','m','k']
1828	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1829	for pId,phase in enumerate(Phases):
1830	peaks = Phases[phase].get('RefList',[])
1831	if not len(peaks):
1832	continue
1833	if Phases[phase].get('Super',False):
1834	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1835	else:
1836	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1837	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1838	if G2frame.plotStyle['qPlot']:
1839	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1840	elif G2frame.plotStyle['dPlot']:
1841	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1842	else:
1843	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1844	if len(Phases):
1845	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1846	if handles:
1847	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1848
1849	if G2frame.Contour:
1850	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1851	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1852	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1853	Page.figure.colorbar(Img)
1854	else:
1855	G2frame.Lines = Lines
1856	if PickId and G2frame.PatternTree.GetItemText(PickId) == 'Background':
1857	# plot fixed background points
1858	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1859	try:
1860	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1861	except TypeError:
1862	Parms = None
1863	for x,y in backDict.get('FixedPoints',[]):
1864	# "normal" intensity modes only!
1865	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1866	break
1867	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1868	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1869	elif G2frame.plotStyle['sqrtPlot']:
1870	y = math.sqrt(y)
1871	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1872	if Parms:
1873	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1874	else:
1875	break
1876	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1877	if Parms:
1878	x = G2lat.Dsp2pos(Parms,x)
1879	else:
1880	break
1881	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1882	if not newPlot:
1883	Page.toolbar.push_current()
1884	Plot.set_xlim(G2frame.xylim[0])
1885	Plot.set_ylim(G2frame.xylim[1])
1886	# xylim = []
1887	Page.toolbar.push_current()
1888	Page.toolbar.draw()
1889	else:
1890	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1891	Page.canvas.draw()
1892	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1893	# and sqrt(-ve) in np.where usage
1894	# G2frame.Pwdr = True
1895
1896	################################################################################
1897	##### PlotDeltSig
1898	################################################################################
1899
1900	def PlotDeltSig(G2frame,kind):
1901	'needs a doc string'
1902	try:
1903	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1904	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1905	Page.figure.clf()
1906	Plot = Page.figure.gca() #get a fresh plot after clf()
1907	except ValueError:
1908	newPlot = True
1909	G2frame.Cmax = 1.0
1910	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1911	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1912	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1913	Page.Choice = None
1914	PatternId = G2frame.PatternId
1915	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1916	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1917	wtFactor = Pattern[0]['wtFactor']
1918	if kind == 'PWDR':
1919	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1920	xye = np.array(Pattern[1])
1921	xmin = np.searchsorted(xye[0],limits[0])
1922	xmax = np.searchsorted(xye[0],limits[1])
1923	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1924	elif kind == 'HKLF':
1925	refl = Pattern[1]['RefList']
1926	im = 0
1927	if Pattern[1]['Super']:
1928	im = 1
1929	DS = []
1930	for ref in refl:
1931	if ref[6+im] > 0.:
1932	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1933	Page.SetFocus()
1934	G2frame.G2plotNB.status.DestroyChildren()
1935	DS.sort()
1936	EDS = np.zeros_like(DS)
1937	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1938	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1939	T = np.sqrt(np.log(1.0/DX**2))
1940	top = 2.515517+0.802853T+0.010328T**2
1941	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1942	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1943	low1 = np.searchsorted(EDS,-1.)
1944	hi1 = np.searchsorted(EDS,1.)
1945	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1946	frac = 100.*(hi1-low1)/len(DS)
1947	G2frame.G2plotNB.status.SetStatusText( \
1948	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1949	Plot.set_title('Normal probability for '+Pattern[-1])
1950	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
1951	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
1952	Plot.plot(EDS,DS,'r+',label='result')
1953	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
1954	Plot.legend(loc='upper left')
1955	np.seterr(invalid='warn')
1956	Page.canvas.draw()
1957
1958	################################################################################
1959	##### PlotISFG
1960	################################################################################
1961
1962	def PlotISFG(G2frame,newPlot=False,type=''):
1963	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
1964	or multiple plots with waterfall and contour plots as options
1965	'''
1966	if not type:
1967	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
1968	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
1969	return
1970	superMinusOne = unichr(0xaf)+unichr(0xb9)
1971
1972	def OnPlotKeyPress(event):
1973	newPlot = False
1974	if event.key == 'u':
1975	if G2frame.Contour:
1976	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1977	elif Pattern[0]['Offset'][0] < 100.:
1978	Pattern[0]['Offset'][0] += 1.
1979	elif event.key == 'd':
1980	if G2frame.Contour:
1981	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1982	elif Pattern[0]['Offset'][0] > 0.:
1983	Pattern[0]['Offset'][0] -= 1.
1984	elif event.key == 'l':
1985	Pattern[0]['Offset'][1] -= 1.
1986	elif event.key == 'r':
1987	Pattern[0]['Offset'][1] += 1.
1988	elif event.key == 'o':
1989	Pattern[0]['Offset'] = [0,0]
1990	elif event.key == 'c':
1991	newPlot = True
1992	G2frame.Contour = not G2frame.Contour
1993	if not G2frame.Contour:
1994	G2frame.SinglePlot = False
1995	Pattern[0]['Offset'] = [0.,0.]
1996	elif event.key == 's':
1997	if G2frame.Contour:
1998	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1999	choice.sort()
2000	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2001	if dlg.ShowModal() == wx.ID_OK:
2002	sel = dlg.GetSelection()
2003	G2frame.ContourColor = choice[sel]
2004	else:
2005	G2frame.ContourColor = 'Paired'
2006	dlg.Destroy()
2007	else:
2008	G2frame.SinglePlot = not G2frame.SinglePlot
2009	elif event.key == 'i': #for smoothing contour plot
2010	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
2011	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
2012	'mitchell','sinc','lanczos']
2013	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
2014	if dlg.ShowModal() == wx.ID_OK:
2015	sel = dlg.GetSelection()
2016	G2frame.Interpolate = choice[sel]
2017	else:
2018	G2frame.Interpolate = 'nearest'
2019	dlg.Destroy()
2020	elif event.key == 't' and not G2frame.Contour:
2021	G2frame.Legend = not G2frame.Legend
2022	PlotISFG(G2frame,newPlot=newPlot,type=type)
2023
2024	def OnKeyBox(event):
2025	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
2026	event.key = cb.GetValue()[0]
2027	cb.SetValue(' key press')
2028	wx.CallAfter(OnPlotKeyPress,event)
2029	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2030
2031	def OnMotion(event):
2032	xpos = event.xdata
2033	if xpos: #avoid out of frame mouse position
2034	ypos = event.ydata
2035	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2036	try:
2037	if G2frame.Contour:
2038	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2039	else:
2040	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2041	except TypeError:
2042	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2043
2044	xylim = []
2045	try:
2046	plotNum = G2frame.G2plotNB.plotList.index(type)
2047	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2048	if not newPlot:
2049	Plot = Page.figure.gca() #get previous plot & get limits
2050	xylim = Plot.get_xlim(),Plot.get_ylim()
2051	Page.figure.clf()
2052	Plot = Page.figure.gca()
2053	except ValueError:
2054	newPlot = True
2055	G2frame.Cmax = 1.0
2056	Plot = G2frame.G2plotNB.addMpl(type).gca()
2057	plotNum = G2frame.G2plotNB.plotList.index(type)
2058	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2059	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2060	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2061
2062	Page.SetFocus()
2063	G2frame.G2plotNB.status.DestroyChildren()
2064	if G2frame.Contour:
2065	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2066	'i: interpolation method','s: color scheme','c: contour off')
2067	else:
2068	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2069	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2070	Page.keyPress = OnPlotKeyPress
2071	PatternId = G2frame.PatternId
2072	PickId = G2frame.PickId
2073	Plot.set_title(type)
2074	if type == 'G(R)':
2075	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2076	else:
2077	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2078	Plot.set_ylabel(r''+type,fontsize=14)
2079	colors=['b','g','r','c','m','k']
2080	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2081	Pattern = []
2082	if G2frame.SinglePlot:
2083	name = G2frame.PatternTree.GetItemText(PatternId)
2084	name = type+name[4:]
2085	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2086	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2087	if Pattern:
2088	Pattern.append(name)
2089	PlotList = [Pattern,]
2090	else:
2091	PlotList = []
2092	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2093	while item:
2094	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2095	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2096	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2097	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2098	if Pattern:
2099	Pattern.append(name)
2100	PlotList.append(Pattern)
2101	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2102	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2103	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2104	Xb = [0.,10.]
2105	Yb = [0.,-40.np.pinumbDen]
2106	Ymax = 0.01
2107	lenX = 0
2108	for Pattern in PlotList:
2109	try:
2110	xye = Pattern[1]
2111	except IndexError:
2112	return
2113	Ymax = max(Ymax,max(xye[1]))
2114	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2115	if G2frame.Contour:
2116	ContourZ = []
2117	ContourY = []
2118	Nseq = 0
2119	for N,Pattern in enumerate(PlotList):
2120	xye = Pattern[1]
2121	if PickId:
2122	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2123	X = xye[0]
2124	if not lenX:
2125	lenX = len(X)
2126	Y = xye[1]+offset*N
2127	if G2frame.Contour:
2128	if lenX == len(X):
2129	ContourY.append(N)
2130	ContourZ.append(Y)
2131	ContourX = X
2132	Nseq += 1
2133	Plot.set_ylabel('Data sequence',fontsize=12)
2134	else:
2135	X = xye[0]+Pattern[0]['Offset'][1].005N
2136	if ifpicked:
2137	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2138	Page.canvas.SetToolTipString('')
2139	else:
2140	if G2frame.Legend:
2141	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2142	else:
2143	Plot.plot(X,Y,colors[N%6],picker=False)
2144	if type == 'G(R)':
2145	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2146	elif type == 'F(Q)':
2147	Plot.axhline(0.,color=wx.BLACK)
2148	elif type == 'S(Q)':
2149	Plot.axhline(1.,color=wx.BLACK)
2150	if G2frame.Contour:
2151	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2152	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2153	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2154	Page.figure.colorbar(Img)
2155	elif G2frame.Legend:
2156	Plot.legend(loc='best')
2157	if not newPlot:
2158	Page.toolbar.push_current()
2159	Plot.set_xlim(xylim[0])
2160	Plot.set_ylim(xylim[1])
2161	xylim = []
2162	Page.toolbar.push_current()
2163	Page.toolbar.draw()
2164	else:
2165	Page.canvas.draw()
2166
2167	################################################################################
2168	##### PlotCalib
2169	################################################################################
2170
2171	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2172	'''plot of CW or TOF peak calibration
2173	'''
2174	def OnMotion(event):
2175	xpos = event.xdata
2176	if xpos: #avoid out of frame mouse position
2177	ypos = event.ydata
2178	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2179	try:
2180	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2181	except TypeError:
2182	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2183	found = []
2184	wid = 1
2185	view = Page.toolbar._views.forward()
2186	if view:
2187	view = view[0][:2]
2188	wid = view[1]-view[0]
2189	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2190	if len(found):
2191	pos = found[0][1]
2192	if 'C' in Inst['Type'][0]:
2193	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2194	else:
2195	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2196	else:
2197	Page.canvas.SetToolTipString('')
2198
2199	Title = 'Position calibration'
2200	try:
2201	plotNum = G2frame.G2plotNB.plotList.index(Title)
2202	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2203	if not newPlot:
2204	Plot = Page.figure.gca()
2205	xylim = Plot.get_xlim(),Plot.get_ylim()
2206	Page.figure.clf()
2207	Plot = Page.figure.gca()
2208	except ValueError:
2209	newPlot = True
2210	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2211	plotNum = G2frame.G2plotNB.plotList.index(Title)
2212	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2213	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2214
2215	Page.Choice = None
2216	Page.SetFocus()
2217	G2frame.G2plotNB.status.DestroyChildren()
2218	Plot.set_title(Title)
2219	Plot.set_xlabel(r'd-spacing',fontsize=14)
2220	if 'C' in Inst['Type'][0]:
2221	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2222	else:
2223	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2224	for ixy,xyw in enumerate(XY):
2225	if len(xyw) > 2:
2226	X,Y,W = xyw
2227	else:
2228	X,Y = xyw
2229	W = 0.
2230	Yc = G2lat.Dsp2pos(Inst,X)
2231	if 'C' in Inst['Type'][0]:
2232	Y = Y-Yc
2233	E = Sigs[ixy]
2234	bin = W/2.
2235	else:
2236	Y = (Y-Yc)/Yc
2237	E = Sigs[ixy]/Yc
2238	bin = W/(2.*Yc)
2239	if E:
2240	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2241	if ixy:
2242	Plot.plot(X,Y,'kx',picker=3)
2243	else:
2244	Plot.plot(X,Y,'kx',label='peak')
2245	if W:
2246	if ixy:
2247	Plot.plot(X,bin,'b+')
2248	else:
2249	Plot.plot(X,bin,'b+',label='bin width')
2250	Plot.plot(X,-bin,'b+')
2251	Plot.axhline(0.,color='r',linestyle='--')
2252	Plot.legend(loc='best')
2253	if not newPlot:
2254	Page.toolbar.push_current()
2255	Plot.set_xlim(xylim[0])
2256	Plot.set_ylim(xylim[1])
2257	# xylim = []
2258	Page.toolbar.push_current()
2259	Page.toolbar.draw()
2260	else:
2261	Page.canvas.draw()
2262
2263	################################################################################
2264	##### PlotXY
2265	################################################################################
2266
2267	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2268	'''simple plot of xy data, used for diagnostic purposes
2269	'''
2270	def OnMotion(event):
2271	xpos = event.xdata
2272	if xpos: #avoid out of frame mouse position
2273	ypos = event.ydata
2274	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2275	try:
2276	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2277	except TypeError:
2278	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2279
2280	try:
2281	plotNum = G2frame.G2plotNB.plotList.index(Title)
2282	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2283	if not newPlot:
2284	Plot = Page.figure.gca()
2285	xylim = Plot.get_xlim(),Plot.get_ylim()
2286	Page.figure.clf()
2287	Plot = Page.figure.gca()
2288	except ValueError:
2289	newPlot = True
2290	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2291	plotNum = G2frame.G2plotNB.plotList.index(Title)
2292	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2293	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2294
2295	Page.Choice = None
2296	Page.SetFocus()
2297	G2frame.G2plotNB.status.DestroyChildren()
2298	Plot.set_title(Title)
2299	if labelX:
2300	Plot.set_xlabel(r''+labelX,fontsize=14)
2301	else:
2302	Plot.set_xlabel(r'X',fontsize=14)
2303	if labelY:
2304	Plot.set_ylabel(r''+labelY,fontsize=14)
2305	else:
2306	Plot.set_ylabel(r'Y',fontsize=14)
2307	colors=['b','g','r','c','m','k']
2308	for ixy,xy in enumerate(XY):
2309	X,Y = xy
2310	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2311	if len(XY2):
2312	for ixy,xy in enumerate(XY2):
2313	X,Y = xy
2314	Plot.plot(X,Y,colors[ixy%6],picker=False)
2315	if not newPlot:
2316	Page.toolbar.push_current()
2317	Plot.set_xlim(xylim[0])
2318	Plot.set_ylim(xylim[1])
2319	xylim = []
2320	Page.toolbar.push_current()
2321	Page.toolbar.draw()
2322	else:
2323	Page.canvas.draw()
2324
2325	################################################################################
2326	##### PlotStrain
2327	################################################################################
2328
2329	def PlotStrain(G2frame,data,newPlot=False):
2330	'''plot of strain data, used for diagnostic purposes
2331	'''
2332	def OnMotion(event):
2333	xpos = event.xdata
2334	if xpos: #avoid out of frame mouse position
2335	ypos = event.ydata
2336	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2337	try:
2338	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2339	except TypeError:
2340	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2341
2342	try:
2343	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2344	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2345	if not newPlot:
2346	Plot = Page.figure.gca()
2347	xylim = Plot.get_xlim(),Plot.get_ylim()
2348	Page.figure.clf()
2349	Plot = Page.figure.gca()
2350	except ValueError:
2351	newPlot = True
2352	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2353	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2354	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2355	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2356
2357	Page.Choice = None
2358	Page.SetFocus()
2359	G2frame.G2plotNB.status.DestroyChildren()
2360	Plot.set_title('Strain')
2361	Plot.set_ylabel(r'd-spacing',fontsize=14)
2362	Plot.set_xlabel(r'Azimuth',fontsize=14)
2363	colors=['b','g','r','c','m','k']
2364	for N,item in enumerate(data['d-zero']):
2365	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2366	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2367	Y,X = np.array(item['ImtaCalc'])
2368	Plot.plot(X,Y,colors[N%6],picker=False)
2369	if not newPlot:
2370	Page.toolbar.push_current()
2371	Plot.set_xlim(xylim[0])
2372	Plot.set_ylim(xylim[1])
2373	xylim = []
2374	Page.toolbar.push_current()
2375	Page.toolbar.draw()
2376	else:
2377	Page.canvas.draw()
2378
2379	################################################################################
2380	##### PlotSASDSizeDist
2381	################################################################################
2382
2383	def PlotSASDSizeDist(G2frame):
2384
2385	def OnPageChanged(event):
2386	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2387	if 'Powder' in PlotText:
2388	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2389	elif 'Size' in PlotText:
2390	PlotSASDSizeDist(G2frame)
2391
2392	def OnMotion(event):
2393	xpos = event.xdata
2394	if xpos: #avoid out of frame mouse position
2395	ypos = event.ydata
2396	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2397	try:
2398	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2399	except TypeError:
2400	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2401
2402	try:
2403	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2404	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2405	Page.figure.clf()
2406	Plot = Page.figure.gca() #get a fresh plot after clf()
2407	except ValueError:
2408	newPlot = True
2409	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2410	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2411	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2412	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2413	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2414	Page.Choice = None
2415	Page.SetFocus()
2416	PatternId = G2frame.PatternId
2417	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2418	Bins,Dbins,BinMag = data['Size']['Distribution']
2419	Plot.set_title('Size Distribution')
2420	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2421	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2422	if data['Size']['logBins']:
2423	Plot.set_xscale("log",nonposy='mask')
2424	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2425	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2426	if 'Size Calc' in data:
2427	Rbins,Dist = data['Size Calc']
2428	for i in range(len(Rbins)):
2429	if len(Rbins[i]):
2430	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2431	Page.canvas.draw()
2432
2433	################################################################################
2434	##### PlotPowderLines
2435	################################################################################
2436
2437	def PlotPowderLines(G2frame):
2438	''' plotting of powder lines (i.e. no powder pattern) as sticks
2439	'''
2440
2441	def OnMotion(event):
2442	xpos = event.xdata
2443	if xpos: #avoid out of frame mouse position
2444	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2445	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2446	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2447	found = []
2448	if len(G2frame.HKL):
2449	view = Page.toolbar._views.forward()[0][:2]
2450	wid = view[1]-view[0]
2451	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2452	if len(found):
2453	h,k,l = found[0][:3]
2454	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2455	else:
2456	Page.canvas.SetToolTipString('')
2457
2458	try:
2459	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2460	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2461	Page.figure.clf()
2462	Plot = Page.figure.gca()
2463	except ValueError:
2464	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2465	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2466	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2467	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2468
2469	Page.Choice = None
2470	Page.SetFocus()
2471	Plot.set_title('Powder Pattern Lines')
2472	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2473	PickId = G2frame.PickId
2474	PatternId = G2frame.PatternId
2475	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2476	for peak in peaks:
2477	Plot.axvline(peak[0],color='b')
2478	for hkl in G2frame.HKL:
2479	Plot.axvline(hkl[-1],color='r',dashes=(5,5))
2480	xmin = peaks[0][0]
2481	xmax = peaks[-1][0]
2482	delt = xmax-xmin
2483	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2484	Plot.set_xlim(xlim)
2485	Page.canvas.draw()
2486	Page.toolbar.push_current()
2487
2488	################################################################################
2489	##### PlotPeakWidths
2490	################################################################################
2491
2492	def PlotPeakWidths(G2frame):
2493	''' Plotting of instrument broadening terms as function of 2-theta
2494	Seen when "Instrument Parameters" chosen from powder pattern data tree
2495	'''
2496	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2497	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2498	# 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.)
2499	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2500	PatternId = G2frame.PatternId
2501	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2502	if limitID:
2503	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2504	else:
2505	return
2506	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2507	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2508	if 'C' in Parms['Type'][0]:
2509	lam = G2mth.getWave(Parms)
2510	else:
2511	difC = Parms['difC'][0]
2512	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2513	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2514	except TypeError:
2515	print "Your peak list needs reformatting...",
2516	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2517	G2frame.PatternTree.SelectItem(item)
2518	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2519	G2frame.PatternTree.SelectItem(item)
2520	print "done"
2521	return
2522	try:
2523	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2524	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2525	Page.figure.clf()
2526	Plot = Page.figure.gca()
2527	except ValueError:
2528	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2529	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2530	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2531	Page.Choice = None
2532	Page.SetFocus()
2533
2534	Page.canvas.SetToolTipString('')
2535	colors=['b','g','r','c','m','k']
2536	X = []
2537	Y = []
2538	Z = []
2539	W = []
2540	if 'C' in Parms['Type'][0]:
2541	Plot.set_title('Instrument and sample peak widths')
2542	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2543	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2544	try:
2545	Xmin,Xmax = limits[1]
2546	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2547	Q = 4.np.pinpsind(X/2.)/lam
2548	Z = np.ones_like(X)
2549	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2550	s = 1.17741np.sqrt(data[4])np.pi/18000.
2551	g = data[6]*np.pi/18000.
2552	G = G2pwd.getgamFW(g,s)
2553	Y = s/nptand(X/2.)
2554	Z = g/nptand(X/2.)
2555	W = G/nptand(X/2.)
2556	Plot.plot(Q,Y,color='r',label='Gaussian')
2557	Plot.plot(Q,Z,color='g',label='Lorentzian')
2558	Plot.plot(Q,W,color='b',label='G+L')
2559
2560	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2561	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2562	gf = fit[6]*np.pi/18000.
2563	Gf = G2pwd.getgamFW(gf,sf)
2564	Yf = sf/nptand(X/2.)
2565	Zf = gf/nptand(X/2.)
2566	Wf = Gf/nptand(X/2.)
2567	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2568	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2569	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2570
2571	X = []
2572	Y = []
2573	Z = []
2574	W = []
2575	V = []
2576	for peak in peaks:
2577	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2578	try:
2579	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2580	except ValueError:
2581	s = 0.01
2582	g = peak[6]*math.pi/18000.
2583	G = G2pwd.getgamFW(g,s)
2584	Y.append(s/tand(peak[0]/2.))
2585	Z.append(g/tand(peak[0]/2.))
2586	W.append(G/tand(peak[0]/2.))
2587	if len(peaks):
2588	Plot.plot(X,Y,'+',color='r',label='G peak')
2589	Plot.plot(X,Z,'+',color='g',label='L peak')
2590	Plot.plot(X,W,'+',color='b',label='G+L peak')
2591	Plot.legend(loc='best')
2592	Page.canvas.draw()
2593	except ValueError:
2594	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2595	'%.3f'%(2*theta)
2596	G2frame.G2plotNB.Delete('Peak Widths')
2597	else: #'T'OF
2598	Plot.set_title('Instrument and sample peak coefficients')
2599	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2600	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2601	Xmin,Xmax = limits[1]
2602	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2603	Z = np.ones_like(T)
2604	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2605	ds = T/difC
2606	Q = 2.*np.pi/ds
2607	A = data[4]
2608	B = data[6]
2609	S = 1.17741*np.sqrt(data[8])/T
2610	G = data[10]/T
2611	Plot.plot(Q,A,color='r',label='Alpha')
2612	Plot.plot(Q,B,color='g',label='Beta')
2613	Plot.plot(Q,S,color='b',label='Gaussian')
2614	Plot.plot(Q,G,color='m',label='Lorentzian')
2615
2616	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2617	ds = T/difC
2618	Q = 2.*np.pi/ds
2619	Af = fit[4]
2620	Bf = fit[6]
2621	Sf = 1.17741*np.sqrt(fit[8])/T
2622	Gf = fit[10]/T
2623	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2624	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2625	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2626	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2627
2628	T = []
2629	A = []
2630	B = []
2631	S = []
2632	G = []
2633	W = []
2634	Q = []
2635	V = []
2636	for peak in peaks:
2637	T.append(peak[0])
2638	A.append(peak[4])
2639	B.append(peak[6])
2640	Q.append(2.np.pidifC/peak[0])
2641	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2642	G.append(peak[10]/peak[0])
2643
2644
2645	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2646	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2647	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2648	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2649	Plot.legend(loc='best')
2650	Page.canvas.draw()
2651
2652
2653	################################################################################
2654	##### PlotSizeStrainPO
2655	################################################################################
2656
2657	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2658	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2659	'''
2660
2661	PatternId = G2frame.PatternId
2662	generalData = data['General']
2663	SGData = generalData['SGData']
2664	SGLaue = SGData['SGLaue']
2665	if Start: #initialize the spherical harmonics qlmn arrays
2666	ptx.pyqlmninit()
2667	Start = False
2668	# MuStrKeys = G2spc.MustrainNames(SGData)
2669	cell = generalData['Cell'][1:]
2670	A,B = G2lat.cell2AB(cell[:6])
2671	Vol = cell[6]
2672	useList = data['Histograms']
2673	phase = generalData['Name']
2674	plotType = generalData['Data plot type']
2675	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2676	for ptype in plotDict:
2677	G2frame.G2plotNB.Delete(ptype)
2678	if plotType in ['None'] or not useList:
2679	return
2680	if hist == '':
2681	hist = useList.keys()[0]
2682	numPlots = len(useList)
2683
2684	try:
2685	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2686	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2687	Page.figure.clf()
2688	Plot = Page.figure.gca()
2689	if not Page.IsShown():
2690	Page.Show()
2691	except ValueError:
2692	if plotType in ['Mustrain','Size']:
2693	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2694	else:
2695	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2696	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2697	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2698	Page.Choice = None
2699	G2frame.G2plotNB.status.SetStatusText('',1)
2700
2701	PHI = np.linspace(0.,360.,30,True)
2702	PSI = np.linspace(0.,180.,30,True)
2703	X = np.outer(npsind(PHI),npsind(PSI))
2704	Y = np.outer(npcosd(PHI),npsind(PSI))
2705	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2706	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2707	coeff = useList[hist][plotDict[plotType]]
2708	except KeyError:
2709	return
2710	if plotType in ['Mustrain','Size']:
2711	if coeff[0] == 'isotropic':
2712	X *= coeff[1][0]
2713	Y *= coeff[1][0]
2714	Z *= coeff[1][0]
2715	elif coeff[0] == 'uniaxial':
2716
2717	def uniaxCalc(xyz,iso,aniso,axes):
2718	Z = np.array(axes)
2719	cp = abs(np.dot(xyz,Z))
2720	sp = np.sqrt(1.-cp**2)
2721	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2722	return R*xyz
2723
2724	iso,aniso = coeff[1][:2]
2725	axes = np.inner(A,np.array(coeff[3]))
2726	axes /= nl.norm(axes)
2727	Shkl = np.array(coeff[1])
2728	XYZ = np.dstack((X,Y,Z))
2729	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2730	X,Y,Z = np.dsplit(XYZ,3)
2731	X = X[:,:,0]
2732	Y = Y[:,:,0]
2733	Z = Z[:,:,0]
2734
2735	elif coeff[0] == 'ellipsoidal':
2736
2737	def ellipseCalc(xyz,E,R):
2738	XYZ = xyz*E.T
2739	return np.inner(XYZ.T,R)
2740
2741	S6 = coeff[4]
2742	Sij = G2lat.U6toUij(S6)
2743	E,R = nl.eigh(Sij)
2744	XYZ = np.dstack((X,Y,Z))
2745	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2746	X,Y,Z = np.dsplit(XYZ,3)
2747	X = X[:,:,0]
2748	Y = Y[:,:,0]
2749	Z = Z[:,:,0]
2750
2751	elif coeff[0] == 'generalized':
2752
2753	def genMustrain(xyz,SGData,A,Shkl):
2754	uvw = np.inner(A.T,xyz)
2755	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2756	Sum = np.sum(np.multiply(Shkl,Strm))
2757	Sum = np.where(Sum > 0.01,Sum,0.01)
2758	Sum = np.sqrt(Sum)
2759	return Sum*xyz
2760
2761	Shkl = np.array(coeff[4])
2762	if np.any(Shkl):
2763	XYZ = np.dstack((X,Y,Z))
2764	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2765	X,Y,Z = np.dsplit(XYZ,3)
2766	X = X[:,:,0]
2767	Y = Y[:,:,0]
2768	Z = Z[:,:,0]
2769
2770	if np.any(X) and np.any(Y) and np.any(Z):
2771	errFlags = np.seterr(all='ignore')
2772	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2773	np.seterr(all='ignore')
2774	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2775	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2776	Plot.set_xlim3d(XYZlim)
2777	Plot.set_ylim3d(XYZlim)
2778	Plot.set_zlim3d(XYZlim)
2779	Plot.set_aspect('equal')
2780	if plotType == 'Size':
2781	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2782	Plot.set_xlabel(r'X, $\mu$m')
2783	Plot.set_ylabel(r'Y, $\mu$m')
2784	Plot.set_zlabel(r'Z, $\mu$m')
2785	else:
2786	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2787	Plot.set_xlabel(r'X, $\mu$strain')
2788	Plot.set_ylabel(r'Y, $\mu$strain')
2789	Plot.set_zlabel(r'Z, $\mu$strain')
2790	else:
2791	h,k,l = generalData['POhkl']
2792	if coeff[0] == 'MD':
2793	print 'March-Dollase preferred orientation plot'
2794
2795	else:
2796	PH = np.array(generalData['POhkl'])
2797	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2798	SHCoef = {}
2799	for item in coeff[5]:
2800	L,N = eval(item.strip('C'))
2801	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2802	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2803	X = np.linspace(0,90.0,26)
2804	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2805	Plot.plot(X,Y,color='k',label=str(PH))
2806	Plot.legend(loc='best')
2807	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2808	Plot.set_xlabel(r'$\psi$',fontsize=16)
2809	Plot.set_ylabel('MRD',fontsize=14)
2810	Page.canvas.draw()
2811
2812	################################################################################
2813	##### PlotTexture
2814	################################################################################
2815
2816	def PlotTexture(G2frame,data,Start=False):
2817	'''Pole figure, inverse pole figure plotting.
2818	dict generalData contains all phase info needed which is in data
2819	'''
2820
2821	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2822	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2823	PatternId = G2frame.PatternId
2824	generalData = data['General']
2825	SGData = generalData['SGData']
2826	pName = generalData['Name']
2827	textureData = generalData['SH Texture']
2828	G2frame.G2plotNB.Delete('Texture')
2829	if not textureData['Order']:
2830	return #no plot!!
2831	SHData = generalData['SH Texture']
2832	SHCoef = SHData['SH Coeff'][1]
2833	cell = generalData['Cell'][1:7]
2834	Amat,Bmat = G2lat.cell2AB(cell)
2835	sq2 = 1.0/math.sqrt(2.0)
2836
2837	def rp2xyz(r,p):
2838	z = npcosd(r)
2839	xy = np.sqrt(1.-z**2)
2840	return xynpsind(p),xynpcosd(p),z
2841
2842	def OnMotion(event):
2843	SHData = data['General']['SH Texture']
2844	if event.xdata and event.ydata: #avoid out of frame errors
2845	xpos = event.xdata
2846	ypos = event.ydata
2847	if 'Inverse' in SHData['PlotType']:
2848	r = xpos2+ypos2
2849	if r <= 1.0:
2850	if 'equal' in G2frame.Projection:
2851	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2852	else:
2853	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2854	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2855	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2856	y,x,z = list(xyz/np.max(np.abs(xyz)))
2857
2858	G2frame.G2plotNB.status.SetFields(['',
2859	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2860
2861	elif 'Axial' in SHData['PlotType']:
2862	pass
2863
2864	else: #ordinary pole figure
2865	z = xpos2+ypos2
2866	if z <= 1.0:
2867	z = np.sqrt(z)
2868	if 'equal' in G2frame.Projection:
2869	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2870	else:
2871	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2872	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2873	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2874
2875	try:
2876	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2877	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2878	Page.figure.clf()
2879	Plot = Page.figure.gca()
2880	if not Page.IsShown():
2881	Page.Show()
2882	except ValueError:
2883	if '3D' in SHData['PlotType']:
2884	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
2885	else:
2886	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2887	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2888	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2889	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2890
2891	Page.Choice = None
2892	Page.SetFocus()
2893	G2frame.G2plotNB.status.SetFields(['',''])
2894	PH = np.array(SHData['PFhkl'])
2895	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2896	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2897	if not np.any(ODFln):
2898	return
2899	PX = np.array(SHData['PFxyz'])
2900	gam = atan2d(PX[0],PX[1])
2901	xy = math.sqrt(PX[0]2+PX[1]2)
2902	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2903	psi = asind(xy/xyz)
2904	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2905	if 'Axial' in SHData['PlotType']:
2906	X = np.linspace(0,90.0,26)
2907	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2908	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2909	Plot.legend(loc='best')
2910	h,k,l = SHData['PFhkl']
2911	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
2912	Plot.set_xlabel(r'$\psi$',fontsize=16)
2913	Plot.set_ylabel('MRD',fontsize=14)
2914
2915	else:
2916	npts = 201
2917	if 'Inverse' in SHData['PlotType']:
2918	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2919	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2920	if 'equal' in G2frame.Projection:
2921	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2922	else:
2923	R = np.where(R <= 1.,2.*npatand(R),0.0)
2924	Z = np.zeros_like(R)
2925	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2926	Z = np.reshape(Z,(npts,npts))
2927	try:
2928	CS = Plot.contour(Y,X,Z,aspect='equal')
2929	Plot.clabel(CS,fontsize=9,inline=1)
2930	except ValueError:
2931	pass
2932	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2933	Page.figure.colorbar(Img)
2934	x,y,z = SHData['PFxyz']
2935	Plot.axis('off')
2936	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
2937	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2938
2939	elif '3D' in SHData['PlotType']:
2940	PSI,GAM = np.mgrid[0:31,0:31]
2941	PSI = PSI.flatten()*6.
2942	GAM = GAM.flatten()*12.
2943	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
2944	GAM = np.linspace(0.,360.,31,True)
2945	PSI = np.linspace(0.,180.,31,True)
2946	X = np.outer(npsind(GAM),npsind(PSI))*P.T
2947	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
2948	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
2949	h,k,l = SHData['PFhkl']
2950
2951	if np.any(X) and np.any(Y) and np.any(Z):
2952	errFlags = np.seterr(all='ignore')
2953	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2954	np.seterr(all='ignore')
2955	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2956	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2957	Plot.set_xlim3d(XYZlim)
2958	Plot.set_ylim3d(XYZlim)
2959	Plot.set_zlim3d(XYZlim)
2960	Plot.set_aspect('equal')
2961	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
2962	Plot.set_xlabel(r'X, MRD')
2963	Plot.set_ylabel(r'Y, MRD')
2964	Plot.set_zlabel(r'Z, MRD')
2965	else:
2966	PFproj = textureData.get('PFproj','XY')
2967	PRrev = textureData.get('PFrev',False)
2968	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2969	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2970	if 'equal' in G2frame.Projection:
2971	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2972	else:
2973	R = np.where(R <= 1.,2.*npatand(R),0.0)
2974	Z = np.zeros_like(R)
2975	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
2976	Z = np.reshape(Z,(npts,npts))
2977	try:
2978	CS = Plot.contour(Y,X,Z,aspect='equal')
2979	Plot.clabel(CS,fontsize=9,inline=1)
2980	except ValueError:
2981	pass
2982	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2983	Page.figure.colorbar(Img)
2984	h,k,l = SHData['PFhkl']
2985	Plot.axis('off')
2986	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
2987	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2988	Page.canvas.draw()
2989
2990	################################################################################
2991	##### Plot Modulation
2992	################################################################################
2993
2994	def ModulationPlot(G2frame,data,atom,ax,off=0):
2995	global Off,Atom,Ax,Slab,Off
2996	Off = off
2997	Atom = atom
2998	Ax = ax
2999
3000	def OnMotion(event):
3001	xpos = event.xdata
3002	if xpos: #avoid out of frame mouse position
3003	ypos = event.ydata
3004	ix = int(round(xpos*10))
3005	iy = int(round((Slab.shape[0]-1)(ypos+0.5-Off0.005)))
3006	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3007	try:
3008	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f %s=%9.3f'%(xpos,GkDelta+Ax,ypos,Gkrho,Slab[iy,ix]/8.),1)
3009	# GSASIIpath.IPyBreak()
3010	except TypeError:
3011	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
3012
3013	def OnPlotKeyPress(event):
3014	global Off,Atom,Ax
3015	newPlot = False
3016	if event.key == '0':
3017	Off = 0
3018	elif event.key in ['+','=']:
3019	Off += 1
3020	elif event.key == '-':
3021	Off -= 1
3022	elif event.key in ['l','r',] and mapData['Flip']:
3023	roll = 1
3024	if event.key == 'l':
3025	roll = -1
3026	rho = Map['rho']
3027	Map['rho'] = np.roll(rho,roll,axis=3)
3028	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
3029
3030	try:
3031	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3032	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3033	Page.figure.clf()
3034	Plot = Page.figure.gca()
3035	if not Page.IsShown():
3036	Page.Show()
3037	except ValueError:
3038	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3039	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3040	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3041	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3042	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3043
3044	Page.SetFocus()
3045	General = data['General']
3046	cx,ct,cs,cia = General['AtomPtrs']
3047	mapData = General['Map']
3048	if mapData['Flip']:
3049	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3050	else:
3051	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3052	Page.keyPress = OnPlotKeyPress
3053	Map = General['4DmapData']
3054	MapType = mapData['MapType']
3055	rhoSize = np.array(Map['rho'].shape)
3056	atxyz = np.array(atom[cx:cx+3])
3057	waveType = atom[-1]['SS1']['waveType']
3058	Spos = atom[-1]['SS1']['Spos']
3059	tau = np.linspace(0.,2.,101)
3060	wave = np.zeros((3,101))
3061	if len(Spos):
3062	scof = []
3063	ccof = []
3064	for i,spos in enumerate(Spos):
3065	if waveType in ['Sawtooth','ZigZag'] and not i:
3066	Toff = spos[0][0]
3067	slopes = np.array(spos[0][1:])
3068	if waveType == 'Sawtooth':
3069	wave = G2mth.posSawtooth(tau,Toff,slopes)
3070	elif waveType == 'ZigZag':
3071	wave = G2mth.posZigZag(tau,Toff,slopes)
3072	else:
3073	scof.append(spos[0][:3])
3074	ccof.append(spos[0][3:])
3075	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof),1)
3076	if mapData['Flip']:
3077	Title = 'Charge flip'
3078	else:
3079	Title = MapType
3080	Title += ' map for atom '+atom[0]+ \
3081	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3082	ix = -np.array(np.rint(rhoSize[:3]*atxyz),dtype='i')
3083	ix += (rhoSize[:3]/2)
3084	ix = ix%rhoSize[:3]
3085	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3086	ix = rhoSize[:3]/2
3087	ib = 4
3088	if Ax == 'x':
3089	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3090	Plot.plot(tau,wave[0])
3091	elif Ax == 'y':
3092	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3093	Plot.plot(tau,wave[1])
3094	elif Ax == 'z':
3095	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3096	Plot.plot(tau,wave[2])
3097	Plot.set_title(Title)
3098	Plot.set_xlabel('t')
3099	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3100	Slab = np.hstack((slab,slab,slab))
3101	acolor = mpl.cm.get_cmap('RdYlGn')
3102	if 'delt' in MapType:
3103	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Off.005,.5+Off.005),cmap=acolor)
3104	else:
3105	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Off.005,.5+Off.005))
3106	Page.canvas.draw()
3107
3108	################################################################################
3109	##### PlotCovariance
3110	################################################################################
3111
3112	def PlotCovariance(G2frame,Data):
3113	'needs a doc string'
3114	if not Data:
3115	print 'No covariance matrix available'
3116	return
3117	varyList = Data['varyList']
3118	values = Data['variables']
3119	Xmax = len(varyList)
3120	covMatrix = Data['covMatrix']
3121	sig = np.sqrt(np.diag(covMatrix))
3122	xvar = np.outer(sig,np.ones_like(sig))
3123	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3124	title = ' for\n'+Data['title']
3125	newAtomDict = Data.get('newAtomDict',{})
3126	G2frame.G2plotNB.Delete('Covariance')
3127
3128
3129	def OnPlotKeyPress(event):
3130	newPlot = False
3131	if event.key == 's':
3132	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3133	choice.sort()
3134	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3135	if dlg.ShowModal() == wx.ID_OK:
3136	sel = dlg.GetSelection()
3137	G2frame.VcovColor = choice[sel]
3138	else:
3139	G2frame.VcovColor = 'RdYlGn'
3140	dlg.Destroy()
3141	PlotCovariance(G2frame,Data)
3142
3143	def OnMotion(event):
3144	if event.button:
3145	ytics = imgAx.get_yticks()
3146	ytics = np.where(ytics<len(varyList),ytics,-1)
3147	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3148	imgAx.set_yticklabels(ylabs)
3149	if event.xdata and event.ydata: #avoid out of frame errors
3150	xpos = int(event.xdata+.5)
3151	ypos = int(event.ydata+.5)
3152	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3153	if xpos == ypos:
3154	value = values[xpos]
3155	name = varyList[xpos]
3156	if varyList[xpos] in newAtomDict:
3157	name,value = newAtomDict[name]
3158	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3159	else:
3160	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3161	Page.canvas.SetToolTipString(msg)
3162	G2frame.G2plotNB.status.SetFields(['',msg])
3163
3164	try:
3165	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3166	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3167	Page.figure.clf()
3168	Plot = Page.figure.gca()
3169	if not Page.IsShown():
3170	Page.Show()
3171	except ValueError:
3172	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3173	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3174	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3175	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3176	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3177	Page.Choice = ['s: to change colors']
3178	Page.keyPress = OnPlotKeyPress
3179	Page.SetFocus()
3180	G2frame.G2plotNB.status.SetFields(['',''])
3181	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3182	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3183	vmin=-1.,vmax=1.)
3184	imgAx = Img.get_axes()
3185	ytics = imgAx.get_yticks()
3186	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3187	imgAx.set_yticklabels(ylabs)
3188	colorBar = Page.figure.colorbar(Img)
3189	Plot.set_title('V-Cov matrix'+title)
3190	Plot.set_xlabel('Variable number')
3191	Plot.set_ylabel('Variable name')
3192	Page.canvas.draw()
3193
3194	################################################################################
3195	##### PlotTorsion
3196	################################################################################
3197
3198	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3199	'needs a doc string'
3200
3201	global names
3202	names = Names
3203	sum = np.sum(Torsion)
3204	torsion = np.log(2*Torsion+1.)/sum
3205	tMin = np.min(torsion)
3206	tMax = np.max(torsion)
3207	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3208	X = np.linspace(0.,360.,num=45)
3209
3210	def OnPick(event):
3211	ind = event.ind[0]
3212	msg = 'atoms:'+names[ind]
3213	Page.canvas.SetToolTipString(msg)
3214	try:
3215	page = G2frame.dataDisplay.GetSelection()
3216	except:
3217	return
3218	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3219	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3220	torGrid.ClearSelection()
3221	for row in range(torGrid.GetNumberRows()):
3222	if names[ind] in torGrid.GetCellValue(row,0):
3223	torGrid.SelectRow(row)
3224	torGrid.ForceRefresh()
3225
3226	def OnMotion(event):
3227	if event.xdata and event.ydata: #avoid out of frame errors
3228	xpos = event.xdata
3229	ypos = event.ydata
3230	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3231	Page.canvas.SetToolTipString(msg)
3232
3233	try:
3234	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3235	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3236	Page.figure.clf()
3237	Plot = Page.figure.gca()
3238	if not Page.IsShown():
3239	Page.Show()
3240	except ValueError:
3241	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3242	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3243	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3244	Page.canvas.mpl_connect('pick_event', OnPick)
3245	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3246
3247	Page.SetFocus()
3248	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3249	Plot.plot(X,torsion,'b+')
3250	if len(Coeff):
3251	X2 = np.linspace(0.,360.,45)
3252	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3253	Plot.plot(X2,Y2,'r')
3254	if len(Angles):
3255	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3256	Plot.plot(Angles,Eval,'ro',picker=5)
3257	Plot.set_xlim((0.,360.))
3258	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3259	Plot.set_xlabel('angle',fontsize=16)
3260	Plot.set_ylabel('Energy',fontsize=16)
3261	Page.canvas.draw()
3262
3263	################################################################################
3264	##### PlotRama
3265	################################################################################
3266
3267	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3268	'needs a doc string'
3269
3270	global names
3271	names = Names
3272	rama = np.log(2*Rama+1.)
3273	ramaMax = np.max(rama)
3274	rama = np.reshape(rama,(45,45))
3275	global Phi,Psi
3276	Phi = []
3277	Psi = []
3278
3279	def OnPlotKeyPress(event):
3280	newPlot = False
3281	if event.key == 's':
3282	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3283	choice.sort()
3284	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3285	if dlg.ShowModal() == wx.ID_OK:
3286	sel = dlg.GetSelection()
3287	G2frame.RamaColor = choice[sel]
3288	else:
3289	G2frame.RamaColor = 'RdYlGn'
3290	dlg.Destroy()
3291	PlotRama(G2frame,phaseName,Rama)
3292
3293	def OnPick(event):
3294	ind = event.ind[0]
3295	msg = 'atoms:'+names[ind]
3296	Page.canvas.SetToolTipString(msg)
3297	try:
3298	page = G2frame.dataDisplay.GetSelection()
3299	except:
3300	return
3301	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3302	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3303	ramaGrid.ClearSelection()
3304	for row in range(ramaGrid.GetNumberRows()):
3305	if names[ind] in ramaGrid.GetCellValue(row,0):
3306	ramaGrid.SelectRow(row)
3307	ramaGrid.ForceRefresh()
3308
3309	def OnMotion(event):
3310	if event.xdata and event.ydata: #avoid out of frame errors
3311	xpos = event.xdata
3312	ypos = event.ydata
3313	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3314	Page.canvas.SetToolTipString(msg)
3315
3316	try:
3317	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3318	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3319	Page.figure.clf()
3320	Plot = Page.figure.gca()
3321	if not Page.IsShown():
3322	Page.Show()
3323	except ValueError:
3324	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3325	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3326	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3327	Page.canvas.mpl_connect('pick_event', OnPick)
3328	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3329	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3330
3331	Page.Choice = ['s: to change colors']
3332	Page.keyPress = OnPlotKeyPress
3333	Page.SetFocus()
3334	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3335	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3336	if RamaName == 'All' or '-1' in RamaName:
3337	if len(Coeff):
3338	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3339	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3340	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3341	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3342	extent=[-180,180,-180,180],origin='lower')
3343	if len(PhiPsi):
3344	Phi,Psi = PhiPsi.T
3345	Phi = np.where(Phi>180.,Phi-360.,Phi)
3346	Psi = np.where(Psi>180.,Psi-360.,Psi)
3347	Plot.plot(Phi,Psi,'ro',picker=5)
3348	Plot.set_xlim((-180.,180.))
3349	Plot.set_ylim((-180.,180.))
3350	else:
3351	if len(Coeff):
3352	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3353	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3354	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3355	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3356	extent=[0,360,0,360],origin='lower')
3357	if len(PhiPsi):
3358	Phi,Psi = PhiPsi.T
3359	Plot.plot(Phi,Psi,'ro',picker=5)
3360	Plot.set_xlim((0.,360.))
3361	Plot.set_ylim((0.,360.))
3362	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3363	Plot.set_xlabel(r'$\phi$',fontsize=16)
3364	Plot.set_ylabel(r'$\psi$',fontsize=16)
3365	colorBar = Page.figure.colorbar(Img)
3366	Page.canvas.draw()
3367
3368
3369	################################################################################
3370	##### PlotSeq
3371	################################################################################
3372	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3373	'''Plot a result from a sequential refinement
3374
3375	:param wx.Frame G2frame: The main GSAS-II tree "window"
3376	:param list ColumnList: list of int values corresponding to columns
3377	selected as y values
3378	:param function TableGet: a function that takes a column number
3379	as argument and returns the column label, the values and there ESDs (or None)
3380	:param function SelectX: a function that returns a selected column
3381	number (or None) as the X-axis selection
3382	'''
3383	global Title,xLabel,yLabel
3384	xLabel = yLabel = Title = ''
3385	def OnMotion(event):
3386	if event.xdata and event.ydata: #avoid out of frame errors
3387	xpos = event.xdata
3388	ypos = event.ydata
3389	msg = '%5.3f %.6g'%(xpos,ypos)
3390	Page.canvas.SetToolTipString(msg)
3391
3392	def OnKeyPress(event):
3393	global Title,xLabel,yLabel
3394	if event.key == 's':
3395	G2frame.seqXaxis = G2frame.seqXselect()
3396	Draw()
3397	elif event.key == 't':
3398	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3399	[Title,xLabel,yLabel])
3400	if dlg.Show():
3401	Title,xLabel,yLabel = dlg.GetValues()
3402	dlg.Destroy()
3403	Draw()
3404	elif event.key == 'l':
3405	G2frame.seqLines = not G2frame.seqLines
3406	wx.CallAfter(Draw)
3407
3408	def Draw():
3409	global Title,xLabel,yLabel
3410	Page.SetFocus()
3411	G2frame.G2plotNB.status.SetStatusText( \
3412	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3413	Plot.clear()
3414	if G2frame.seqXaxis is not None:
3415	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3416	else:
3417	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3418	xName = 'Data sequence number'
3419	for col in Page.seqYaxisList:
3420	name,Y,sig = Page.seqTableGet(col)
3421	# deal with missing (None) values
3422	Xnew = []
3423	Ynew = []
3424	Ysnew = []
3425	for i in range(len(X)):
3426	if X[i] is None or Y[i] is None: continue
3427	Xnew.append(X[i])
3428	Ynew.append(Y[i])
3429	if sig: Ysnew.append(sig[i])
3430	if Ysnew:
3431	if G2frame.seqReverse and not G2frame.seqXaxis:
3432	Ynew = Ynew[::-1]
3433	Ysnew = Ysnew[::-1]
3434	if G2frame.seqLines:
3435	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3436	else:
3437	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3438	else:
3439	if G2frame.seqReverse and not G2frame.seqXaxis:
3440	Ynew = Ynew[::-1]
3441	Plot.plot(Xnew,Ynew)
3442	Plot.plot(Xnew,Ynew,'o',label=name)
3443	if Page.fitvals: # TODO: deal with fitting of None values
3444	if G2frame.seqReverse and not G2frame.seqXaxis:
3445	Page.fitvals = Page.fitvals[::-1]
3446	Plot.plot(X,Page.fitvals,label='Fit')
3447
3448	Plot.legend(loc='best')
3449	if Title:
3450	Plot.set_title(Title)
3451	else:
3452	Plot.set_title('')
3453	if xLabel:
3454	Plot.set_xlabel(xLabel)
3455	else:
3456	Plot.set_xlabel(xName)
3457	if yLabel:
3458	Plot.set_ylabel(yLabel)
3459	else:
3460	Plot.set_ylabel('Parameter values')
3461	Page.canvas.draw()
3462
3463	G2frame.seqXselect = SelectX
3464	try:
3465	G2frame.seqXaxis
3466	except:
3467	G2frame.seqXaxis = None
3468
3469	if fitnum is None:
3470	label = 'Sequential refinement'
3471	else:
3472	label = 'Parametric fit #'+str(fitnum+1)
3473	try:
3474	plotNum = G2frame.G2plotNB.plotList.index(label)
3475	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3476	Page.figure.clf()
3477	Plot = Page.figure.gca()
3478	if not Page.IsShown():
3479	Page.Show()
3480	except ValueError:
3481	Plot = G2frame.G2plotNB.addMpl(label).gca()
3482	plotNum = G2frame.G2plotNB.plotList.index(label)
3483	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3484	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3485	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3486	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3487	Page.keyPress = OnKeyPress
3488	Page.seqYaxisList = ColumnList
3489	Page.seqTableGet = TableGet
3490	Page.fitvals = fitvals
3491
3492	Draw()
3493	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3494
3495	################################################################################
3496	##### PlotExposedImage & PlotImage
3497	################################################################################
3498
3499	def PlotExposedImage(G2frame,newPlot=False,event=None):
3500	'''General access module for 2D image plotting
3501	'''
3502	plotNo = G2frame.G2plotNB.nb.GetSelection()
3503	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3504	PlotImage(G2frame,newPlot,event,newImage=True)
3505	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3506	PlotIntegration(G2frame,newPlot,event)
3507
3508	def OnStartMask(G2frame):
3509	'''Initiate the start of a Frame or Polygon map
3510
3511	:param wx.Frame G2frame: The main GSAS-II tree "window"
3512	:param str eventkey: a single letter ('f' or 'p') that
3513	determines what type of mask is created.
3514	'''
3515	Masks = G2frame.PatternTree.GetItemPyData(
3516	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3517	if G2frame.MaskKey == 'f':
3518	Masks['Frames'] = []
3519	elif G2frame.MaskKey == 'p':
3520	Masks['Polygons'].append([])
3521	elif G2frame.MaskKey == 's':
3522	Masks['Points'].append([])
3523	elif G2frame.MaskKey == 'a':
3524	Masks['Arcs'].append([])
3525	elif G2frame.MaskKey == 'r':
3526	Masks['Rings'].append([])
3527	G2imG.UpdateMasks(G2frame,Masks)
3528	PlotImage(G2frame,newImage=True)
3529
3530	def OnStartNewDzero(G2frame):
3531	'''Initiate the start of adding a new d-zero to a strain data set
3532
3533	:param wx.Frame G2frame: The main GSAS-II tree "window"
3534	:param str eventkey: a single letter ('a') that
3535	triggers the addition of a d-zero.
3536	'''
3537	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3538	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3539	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3540	return data
3541
3542	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3543	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3544	masks, etc.
3545	'''
3546	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3547	import numpy.ma as ma
3548	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3549	global Data,Masks,StrSta
3550	colors=['b','g','r','c','m','k']
3551	Data = G2frame.PatternTree.GetItemPyData(
3552	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3553	# patch
3554	if 'invert_x' not in Data:
3555	Data['invert_x'] = False
3556	Data['invert_y'] = True
3557	# end patch
3558	Masks = G2frame.PatternTree.GetItemPyData(
3559	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3560	try: #may be absent
3561	StrSta = G2frame.PatternTree.GetItemPyData(
3562	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3563	except TypeError: #is missing
3564	StrSta = {}
3565
3566	def OnImMotion(event):
3567	Page.canvas.SetToolTipString('')
3568	sizexy = Data['size']
3569	FlatBkg = Data.get('Flat Bkg',0.)
3570	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3571	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3572	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3573	item = G2frame.itemPicked
3574	pixelSize = Data['pixelSize']
3575	scalex = 1000./pixelSize[0]
3576	scaley = 1000./pixelSize[1]
3577	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3578	if 'Text' in str(item):
3579	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3580	else:
3581	xcent,ycent = Data['center']
3582	xpos = event.xdata-xcent
3583	ypos = event.ydata-ycent
3584	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3585	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3586	Page.canvas.SetToolTipString('%6d deg'%(azm))
3587	elif 'line1' in str(item) or 'line2' in str(item):
3588	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3589	else:
3590	xpos = event.xdata
3591	ypos = event.ydata
3592	xpix = xpos*scalex
3593	ypix = ypos*scaley
3594	Int = 0
3595	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3596	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3597	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3598	Q = 2.*math.pi/dsp
3599	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3600	if G2frame.MaskKey in ['p','f']:
3601	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3602	elif G2frame.StrainKey:
3603	fields[0] = 'd-zero pick active'
3604	G2frame.G2plotNB.status.SetFields(fields)
3605
3606	def OnImPlotKeyPress(event):
3607	try:
3608	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3609	except TypeError:
3610	return
3611	if PickName == 'Masks':
3612	if event.key in ['l','p','f','s','a','r']:
3613	G2frame.MaskKey = event.key
3614	OnStartMask(G2frame)
3615	PlotImage(G2frame,newPlot=False)
3616
3617	elif PickName == 'Stress/Strain':
3618	if event.key in ['a',]:
3619	G2frame.StrainKey = event.key
3620	StrSta = OnStartNewDzero(G2frame)
3621	PlotImage(G2frame,newPlot=False)
3622
3623	elif PickName == 'Image Controls':
3624	if event.key in ['c',]:
3625	Xpos = event.xdata
3626	if not Xpos: #got point out of frame
3627	return
3628	Ypos = event.ydata
3629	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3630	'Center change',style=wx.OK\|wx.CANCEL)
3631	try:
3632	if dlg.ShowModal() == wx.ID_OK:
3633	print 'move center to: ',Xpos,Ypos
3634	Data['center'] = [Xpos,Ypos]
3635	G2imG.UpdateImageControls(G2frame,Data,Masks)
3636	PlotImage(G2frame,newPlot=False)
3637	finally:
3638	dlg.Destroy()
3639	return
3640	elif event.key == 'l':
3641	G2frame.logPlot = not G2frame.logPlot
3642	elif event.key in ['x',]:
3643	Data['invert_x'] = not Data['invert_x']
3644	elif event.key in ['y',]:
3645	Data['invert_y'] = not Data['invert_y']
3646	PlotImage(G2frame,newPlot=True)
3647
3648	def OnKeyBox(event):
3649	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3650	event.key = cb.GetValue()[0]
3651	cb.SetValue(' key press')
3652	if event.key in ['l','s','a','r','p','x','y']:
3653	wx.CallAfter(OnImPlotKeyPress,event)
3654	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3655
3656	def OnImPick(event):
3657	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3658	return
3659	if G2frame.itemPicked is not None: return
3660	G2frame.itemPicked = event.artist
3661	G2frame.mousePicked = event.mouseevent
3662
3663	def OnImRelease(event):
3664	try:
3665	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3666	except TypeError:
3667	return
3668	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3669	return
3670	pixelSize = Data['pixelSize']
3671	FlatBkg = Data.get('Flat Bkg',0.)
3672	scalex = 1000./pixelSize[0]
3673	scaley = 1000./pixelSize[1]
3674	# pixLimit = Data['pixLimit'] #can be too tight
3675	pixLimit = 20 #this makes the search box 40x40 pixels
3676	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3677	Xpos = event.xdata
3678	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3679	return
3680	Ypos = event.ydata
3681	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3682	if event.button == 1:
3683	Xpix = Xpos*scalex
3684	Ypix = Ypos*scaley
3685	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3686	if I and J:
3687	xpos += .5 #shift to pixel center
3688	ypos += .5
3689	xpos /= scalex #convert to mm
3690	ypos /= scaley
3691	Data['ring'].append([xpos,ypos])
3692	elif event.button == 3:
3693	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3694	if G2img.ImageCalibrate(G2frame,Data):
3695	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3696	print 'Calibration successful'
3697	else:
3698	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3699	print 'Calibration failed'
3700	G2frame.ifGetRing = False
3701	G2imG.UpdateImageControls(G2frame,Data,Masks)
3702	return
3703	PlotImage(G2frame,newImage=False)
3704	return
3705	elif G2frame.MaskKey and PickName == 'Masks':
3706	Xpos,Ypos = [event.xdata,event.ydata]
3707	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3708	return
3709	if G2frame.MaskKey == 's' and event.button == 1:
3710	Masks['Points'][-1] = [Xpos,Ypos,1.]
3711	G2frame.MaskKey = ''
3712	elif G2frame.MaskKey == 'r' and event.button == 1:
3713	tth = G2img.GetTth(Xpos,Ypos,Data)
3714	Masks['Rings'][-1] = [tth,0.1]
3715	G2frame.MaskKey = ''
3716	elif G2frame.MaskKey == 'a' and event.button == 1:
3717	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3718	azm = int(azm)
3719	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3720	G2frame.MaskKey = ''
3721	elif G2frame.MaskKey =='p':
3722	polygon = Masks['Polygons'][-1]
3723	if len(polygon) > 2 and event.button == 3:
3724	x0,y0 = polygon[0]
3725	polygon.append([x0,y0])
3726	G2frame.MaskKey = ''
3727	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3728	else:
3729	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3730	polygon.append([Xpos,Ypos])
3731	elif G2frame.MaskKey =='f':
3732	frame = Masks['Frames']
3733	if len(frame) > 2 and event.button == 3:
3734	x0,y0 = frame[0]
3735	frame.append([x0,y0])
3736	G2frame.MaskKey = ''
3737	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3738	else:
3739	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3740	frame.append([Xpos,Ypos])
3741	G2imG.UpdateMasks(G2frame,Masks)
3742	PlotImage(G2frame,newImage=False)
3743	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3744	Xpos,Ypos = [event.xdata,event.ydata]
3745	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3746	return
3747	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3748	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3749	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3750	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3751	if not len(R):
3752	del StrSta['d-zero'][-1]
3753	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3754	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3755	G2frame.StrainKey = ''
3756	G2imG.UpdateStressStrain(G2frame,StrSta)
3757	PlotStrain(G2frame,StrSta)
3758	PlotImage(G2frame,newPlot=False)
3759	else:
3760	Xpos,Ypos = [event.xdata,event.ydata]
3761	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3762	return
3763	if G2frame.ifGetRing: #delete a calibration ring pick
3764	xypos = [Xpos,Ypos]
3765	rings = Data['ring']
3766	for ring in rings:
3767	if np.allclose(ring,xypos,.01,0):
3768	rings.remove(ring)
3769	else:
3770	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3771	itemPicked = str(G2frame.itemPicked)
3772	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3773	if 'line1' in itemPicked:
3774	Data['IOtth'][0] = max(tth,0.001)
3775	elif 'line2' in itemPicked:
3776	Data['IOtth'][1] = tth
3777	elif 'line3' in itemPicked:
3778	Data['LRazimuth'][0] = int(azm)
3779	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3780	Data['LRazimuth'][1] = int(azm)
3781
3782	Data['LRazimuth'][0] %= 360
3783	Data['LRazimuth'][1] %= 360
3784	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3785	Data['LRazimuth'][1] += 360
3786	if Data['fullIntegrate']:
3787	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3788
3789	if Data['IOtth'][0] > Data['IOtth'][1]:
3790	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3791
3792	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3793	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3794	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3795	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3796	elif 'Circle' in itemPicked and PickName == 'Masks':
3797	spots = Masks['Points']
3798	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3799	newPos = np.array([float(newPos[0]),float(newPos[1])])
3800	for spot in spots:
3801	if spot and np.allclose(np.array([spot[:2]]),newPos):
3802	spot[:2] = Xpos,Ypos
3803	G2imG.UpdateMasks(G2frame,Masks)
3804	elif 'Line2D' in itemPicked and PickName == 'Masks':
3805	Obj = G2frame.itemPicked.findobj()
3806	rings = Masks['Rings']
3807	arcs = Masks['Arcs']
3808	polygons = Masks['Polygons']
3809	frame = Masks['Frames']
3810	for ring in G2frame.ringList:
3811	if Obj == ring[0]:
3812	rN = ring[1]
3813	if ring[2] == 'o':
3814	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3815	else:
3816	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3817	for arc in G2frame.arcList:
3818	if Obj == arc[0]:
3819	aN = arc[1]
3820	if arc[2] == 'o':
3821	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3822	elif arc[2] == 'i':
3823	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3824	elif arc[2] == 'l':
3825	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3826	else:
3827	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3828	for poly in G2frame.polyList: #merging points problem here?
3829	if Obj == poly[0]:
3830	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3831	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3832	pN = poly[1]
3833	for i,xy in enumerate(polygons[pN]):
3834	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3835	if event.button == 1:
3836	polygons[pN][i] = Xpos,Ypos
3837	elif event.button == 3:
3838	polygons[pN].insert(i,[Xpos,Ypos])
3839	break
3840	if frame:
3841	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3842	for i,xy in enumerate(frame):
3843	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3844	if event.button == 1:
3845	frame[i] = Xpos,Ypos
3846	elif event.button == 3:
3847	frame.insert(i,[Xpos,Ypos])
3848	break
3849	G2imG.UpdateMasks(G2frame,Masks)
3850	# else: #keep for future debugging
3851	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3852	PlotImage(G2frame,newImage=True)
3853	G2frame.itemPicked = None
3854
3855	try:
3856	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3857	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3858	if not newPlot:
3859	Plot = Page.figure.gca() #get previous powder plot & get limits
3860	xylim = Plot.get_xlim(),Plot.get_ylim()
3861	if newImage:
3862	Page.figure.clf()
3863	Plot = Page.figure.gca() #get a fresh plot after clf()
3864	except ValueError:
3865	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3866	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3867	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3868	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3869	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3870	Page.canvas.mpl_connect('pick_event', OnImPick)
3871	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3872	xylim = []
3873	Page.Choice = None
3874	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3875	Page.SetFocus()
3876	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3877	G2frame.G2plotNB.status.DestroyChildren()
3878	if G2frame.logPlot:
3879	Title = 'log('+Title+')'
3880	Plot.set_title(Title)
3881	try:
3882	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3883	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3884	if G2frame.logPlot:
3885	Page.Choice[1] = 'l: log(I) off'
3886	Page.keyPress = OnImPlotKeyPress
3887	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3888	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3889	'p: polygon mask','f: frame mask',)
3890	if G2frame.logPlot:
3891	Page.Choice[1] = 'l: log(I) off'
3892	Page.keyPress = OnImPlotKeyPress
3893	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3894	Page.Choice = (' key press','a: add new ring',)
3895	Page.keyPress = OnImPlotKeyPress
3896	except TypeError:
3897	pass
3898	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
3899	dark = Data.get('dark image',[0,''])
3900	if dark[0]:
3901	darkfile = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
3902	G2frame.root,dark[0]))[1]
3903	if imagefile != G2frame.oldImagefile:
3904	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3905	if not imagefile:
3906	G2frame.G2plotNB.Delete('2D Powder Image')
3907	return
3908	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3909	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
3910	if dark[0]:
3911	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True)
3912	G2frame.ImageZ += dark[1]*darkImg
3913	G2frame.oldImagefile = imagefile
3914
3915	imScale = 1
3916	if len(G2frame.ImageZ) > 1024:
3917	imScale = len(G2frame.ImageZ)/1024
3918	sizexy = Data['size']
3919	pixelSize = Data['pixelSize']
3920	scalex = 1000./pixelSize[0]
3921	scaley = 1000./pixelSize[1]
3922	Xmax = sizexy[0]*pixelSize[0]/1000.
3923	Ymax = sizexy[1]*pixelSize[1]/1000.
3924	xlim = (0,Xmax)
3925	ylim = (Ymax,0)
3926	Imin,Imax = Data['range'][1]
3927	acolor = mpl.cm.get_cmap(Data['color'])
3928	xcent,ycent = Data['center']
3929	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
3930	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
3931	#do threshold mask - "real" mask - others are just bondaries
3932	Zlim = Masks['Thresholds'][1]
3933	FlatBkg = Data.get('Flat Bkg',0.0)
3934	wx.BeginBusyCursor()
3935	try:
3936
3937	if newImage:
3938	Imin,Imax = Data['range'][1]
3939	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
3940	MaskA = ma.getmaskarray(MA)
3941	A = G2img.ImageCompress(MA,imScale)-FlatBkg
3942	AM = G2img.ImageCompress(MaskA,imScale)
3943	if G2frame.logPlot:
3944	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
3945	A = np.where(A>0,np.log(A),0)
3946	AM = np.where(AM>0,np.log(AM),0)
3947	Imin,Imax = [np.amin(A),np.amax(A)]
3948	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
3949	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
3950	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
3951	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
3952
3953	Plot.plot(xcent,ycent,'x')
3954	#G2frame.PatternTree.GetItemText(item)
3955	if Data['showLines']:
3956	LRAzim = Data['LRazimuth'] #NB: integers
3957	Nazm = Data['outAzimuths']
3958	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
3959	AzmthOff = Data['azmthOff']
3960	IOtth = Data['IOtth']
3961	wave = Data['wavelength']
3962	dspI = wave/(2.0*sind(IOtth[0]/2.0))
3963	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
3964	dspO = wave/(2.0*sind(IOtth[1]/2.0))
3965	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
3966	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
3967	if ellI:
3968	xyI = []
3969	for azm in Azm:
3970	xy = G2img.GetDetectorXY(dspI,azm,Data)
3971	if np.any(xy):
3972	xyI.append(xy)
3973	if len(xyI):
3974	xyI = np.array(xyI)
3975	arcxI,arcyI = xyI.T
3976	Plot.plot(arcxI,arcyI,picker=3)
3977	if ellO:
3978	xyO = []
3979	for azm in Azm:
3980	xy = G2img.GetDetectorXY(dspO,azm,Data)
3981	if np.any(xy):
3982	xyO.append(xy)
3983	if len(xyO):
3984	xyO = np.array(xyO)
3985	arcxO,arcyO = xyO.T
3986	Plot.plot(arcxO,arcyO,picker=3)
3987	if ellO and ellI:
3988	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
3989	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
3990	for i in range(Nazm):
3991	cake = LRAzim[0]+i*delAzm-AzmthOff
3992	if Data['centerAzm']:
3993	cake += delAzm/2.
3994	ind = np.searchsorted(Azm,cake)
3995	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
3996
3997	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
3998	for xring,yring in Data['ring']:
3999	Plot.plot(xring,yring,'r+',picker=3)
4000	if Data['setRings']:
4001	N = 0
4002	for ring in Data['rings']:
4003	xring,yring = np.array(ring).T[:2]
4004	Plot.plot(xring,yring,'.',color=colors[N%6])
4005	N += 1
4006	for ellipse in Data['ellipses']: #what about hyperbola?
4007	cent,phi,[width,height],col = ellipse
4008	if width > 0: #ellipses
4009	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
4010	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
4011	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
4012	for N,ring in enumerate(StrSta['d-zero']):
4013	xring,yring = ring['ImxyObs']
4014	Plot.plot(xring,yring,colors[N%6]+'.')
4015	#masks - mask lines numbered after integration limit lines
4016	spots = Masks['Points']
4017	rings = Masks['Rings']
4018	arcs = Masks['Arcs']
4019	polygons = Masks['Polygons']
4020	if 'Frames' not in Masks:
4021	Masks['Frames'] = []
4022	frame = Masks['Frames']
4023	for spot in spots:
4024	if spot:
4025	x,y,d = spot
4026	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
4027	G2frame.ringList = []
4028	for iring,ring in enumerate(rings):
4029	if ring:
4030	tth,thick = ring
4031	wave = Data['wavelength']
4032	xy1 = []
4033	xy2 = []
4034	Azm = np.linspace(0,362,181)
4035	for azm in Azm:
4036	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4037	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4038	x1,y1 = np.array(xy1).T
4039	x2,y2 = np.array(xy2).T
4040	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4041	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4042	G2frame.arcList = []
4043	for iarc,arc in enumerate(arcs):
4044	if arc:
4045	tth,azm,thick = arc
4046	wave = Data['wavelength']
4047	xy1 = []
4048	xy2 = []
4049	aR = azm[0],azm[1],azm[1]-azm[0]
4050	if azm[1]-azm[0] > 180:
4051	aR[2] /= 2
4052	Azm = np.linspace(aR[0],aR[1],aR[2])
4053	for azm in Azm:
4054	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4055	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4056	x1,y1 = np.array(xy1).T
4057	x2,y2 = np.array(xy2).T
4058	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4059	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4060	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4061	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4062	G2frame.polyList = []
4063	for ipoly,polygon in enumerate(polygons):
4064	if polygon:
4065	x,y = np.hsplit(np.array(polygon),2)
4066	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4067	Plot.plot(x,y,'r')
4068	G2frame.frameList = []
4069	if frame:
4070	x,y = np.hsplit(np.array(frame),2)
4071	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4072	Plot.plot(x,y,'g')
4073	if newImage:
4074	colorBar = Page.figure.colorbar(Img)
4075	Plot.set_xlim(xlim)
4076	Plot.set_ylim(ylim)
4077	if Data['invert_x']:
4078	Plot.invert_xaxis()
4079	if Data['invert_y']:
4080	Plot.invert_yaxis()
4081	if not newPlot and xylim:
4082	Page.toolbar.push_current()
4083	Plot.set_xlim(xylim[0])
4084	Plot.set_ylim(xylim[1])
4085	xylim = []
4086	Page.toolbar.push_current()
4087	Page.toolbar.draw()
4088	# patch for wx 2.9 on Mac, to force a redraw
4089	i,j= wx.__version__.split('.')[0:2]
4090	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4091	Page.canvas.draw()
4092	else:
4093	Page.canvas.draw()
4094	finally:
4095	wx.EndBusyCursor()
4096
4097	################################################################################
4098	##### PlotIntegration
4099	################################################################################
4100
4101	def PlotIntegration(G2frame,newPlot=False,event=None):
4102	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4103	'''
4104
4105	def OnMotion(event):
4106	Page.canvas.SetToolTipString('')
4107	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4108	azm = event.ydata
4109	tth = event.xdata
4110	if azm and tth:
4111	G2frame.G2plotNB.status.SetFields(\
4112	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4113
4114	try:
4115	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4116	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4117	if not newPlot:
4118	Plot = Page.figure.gca() #get previous plot & get limits
4119	xylim = Plot.get_xlim(),Plot.get_ylim()
4120	Page.figure.clf()
4121	Plot = Page.figure.gca() #get a fresh plot after clf()
4122
4123	except ValueError:
4124	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4125	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4126	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4127	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4128	Page.views = False
4129	view = False
4130	Page.Choice = None
4131	if not event:
4132	Page.SetFocus()
4133
4134	Data = G2frame.PatternTree.GetItemPyData(
4135	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4136	image = G2frame.Integrate[0]
4137	xsc = G2frame.Integrate[1]
4138	ysc = G2frame.Integrate[2]
4139	Imin,Imax = Data['range'][1]
4140	acolor = mpl.cm.get_cmap(Data['color'])
4141	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4142	Plot.set_ylabel('azimuth',fontsize=12)
4143	Plot.set_xlabel('2-theta',fontsize=12)
4144	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4145	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4146	colorBar = Page.figure.colorbar(Img)
4147	# if Data['ellipses']:
4148	# for ellipse in Data['ellipses']:
4149	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4150	# tth,azm = G2img.GetTthAzm(x,y,Data)
4151	## azm = np.where(azm < 0.,azm+360,azm)
4152	# Plot.plot(tth,azm,'b,')
4153	if not newPlot:
4154	Page.toolbar.push_current()
4155	Plot.set_xlim(xylim[0])
4156	Plot.set_ylim(xylim[1])
4157	xylim = []
4158	Page.toolbar.push_current()
4159	Page.toolbar.draw()
4160	else:
4161	Page.canvas.draw()
4162
4163	################################################################################
4164	##### PlotTRImage
4165	################################################################################
4166
4167	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4168	'''a test plot routine - not normally used
4169	'''
4170
4171	def OnMotion(event):
4172	Page.canvas.SetToolTipString('')
4173	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4174	azm = event.xdata
4175	tth = event.ydata
4176	if azm and tth:
4177	G2frame.G2plotNB.status.SetFields(\
4178	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4179
4180	try:
4181	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4182	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4183	if not newPlot:
4184	Plot = Page.figure.gca() #get previous plot & get limits
4185	xylim = Plot.get_xlim(),Plot.get_ylim()
4186	Page.figure.clf()
4187	Plot = Page.figure.gca() #get a fresh plot after clf()
4188
4189	except ValueError:
4190	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
4191	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4192	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4193	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4194	Page.views = False
4195	view = False
4196	Page.Choice = None
4197	Page.SetFocus()
4198
4199	Data = G2frame.PatternTree.GetItemPyData(
4200	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4201	Imin,Imax = Data['range'][1]
4202	step = (Imax-Imin)/5.
4203	V = np.arange(Imin,Imax,step)
4204	acolor = mpl.cm.get_cmap(Data['color'])
4205	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4206	Plot.set_xlabel('azimuth',fontsize=12)
4207	Plot.set_ylabel('2-theta',fontsize=12)
4208	Plot.contour(tax,tay,taz,V,cmap=acolor)
4209	if Data['showLines']:
4210	IOtth = Data['IOtth']
4211	if Data['fullIntegrate']:
4212	LRAzim = [-180,180]
4213	else:
4214	LRAzim = Data['LRazimuth'] #NB: integers
4215	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
4216	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
4217	if not Data['fullIntegrate']:
4218	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
4219	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
4220	if Data['setRings']:
4221	rings = np.concatenate((Data['rings']),axis=0)
4222	for xring,yring,dsp in rings:
4223	x,y = G2img.GetTthAzm(xring,yring,Data)
4224	Plot.plot(y,x,'r+')
4225	if Data['ellipses']:
4226	for ellipse in Data['ellipses']:
4227	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4228	x,y = np.hsplit(ring,2)
4229	tth,azm = G2img.GetTthAzm(x,y,Data)
4230	Plot.plot(azm,tth,'b,')
4231	if not newPlot:
4232	Page.toolbar.push_current()
4233	Plot.set_xlim(xylim[0])
4234	Plot.set_ylim(xylim[1])
4235	xylim = []
4236	Page.toolbar.push_current()
4237	Page.toolbar.draw()
4238	else:
4239	Page.canvas.draw()
4240
4241	################################################################################
4242	##### PlotStructure
4243	################################################################################
4244
4245	def PlotStructure(G2frame,data,firstCall=False):
4246	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
4247	thermal motion ellipsoids and polyhedra
4248	'''
4249
4250	def FindPeaksBonds(XYZ):
4251	rFact = data['Drawing'].get('radiusFactor',0.85) #data['Drawing'] could be empty!
4252	Bonds = [[] for x in XYZ]
4253	for i,xyz in enumerate(XYZ):
4254	Dx = XYZ-xyz
4255	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
4256	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
4257	for j in IndB[0]:
4258	Bonds[i].append(Dx[j]/2.)
4259	Bonds[j].append(-Dx[j]/2.)
4260	return Bonds
4261
4262	# PlotStructure initialization here
4263	ForthirdPI = 4.0*math.pi/3.0
4264	generalData = data['General']
4265	cell = generalData['Cell'][1:7]
4266	Vol = generalData['Cell'][7:8][0]
4267	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
4268	Gmat,gmat = G2lat.cell2Gmat(cell)
4269	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4270	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
4271	SGData = generalData['SGData']
4272	if generalData['Type'] in ['modulated','magnetic']:
4273	SSGData = generalData['SSGData']
4274	Mydir = generalData['Mydir']
4275	Super = generalData.get('Super',0)
4276	atomData = data['Atoms']
4277	mapPeaks = []
4278	drawingData = data['Drawing']
4279	if not drawingData:
4280	return #nothing setup, nothing to draw
4281	if 'Map Peaks' in data:
4282	mapPeaks = np.array(data['Map Peaks'])
4283	peakMax = 100.
4284	if len(mapPeaks):
4285	peakMax = np.max(mapPeaks.T[0])
4286	resRBData = data['RBModels'].get('Residue',[])
4287	vecRBData = data['RBModels'].get('Vector',[])
4288	rbAtmDict = {}
4289	for rbObj in resRBData+vecRBData:
4290	exclList = ['X' for i in range(len(rbObj['Ids']))]
4291	rbAtmDict.update(dict(zip(rbObj['Ids'],exclList)))
4292	testRBObj = data.get('testRBObj',{})
4293	rbObj = testRBObj.get('rbObj',{})
4294	MCSA = data.get('MCSA',{})
4295	mcsaModels = MCSA