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source: trunk/GSASIIconstrGUI.py @ 860

Last change on this file since 860 was 860, checked in by vondreele, 12 years ago
more fixes to rigid body stuff
File size: 62.2 KB

Rev	Line
[811]	1	# -- coding: utf-8 --
	2	#GSASIIconstrGUI - constraint GUI routines
	3	########### SVN repository information ###################
	4	# $Date: 2012-12-05 15:38:26 -0600 (Wed, 05 Dec 2012) $
	5	# $Author: vondreele $
	6	# $Revision: 810 $
	7	# $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIconstrGUI.py $
	8	# $Id: GSASIIconstrGUI.py 810 2012-12-05 21:38:26Z vondreele $
	9	########### SVN repository information ###################
[831]	10	import sys
[811]	11	import wx
[831]	12	import wx.grid as wg
[811]	13	import time
[831]	14	import random as ran
[811]	15	import numpy as np
	16	import numpy.ma as ma
	17	import os.path
	18	import GSASIIpath
	19	GSASIIpath.SetVersionNumber("$Revision: 810 $")
[831]	20	import GSASIIElem as G2elem
	21	import GSASIIElemGUI as G2elemGUI
[811]	22	import GSASIIstruct as G2str
	23	import GSASIImapvars as G2mv
	24	import GSASIIgrid as G2gd
[831]	25	import GSASIIplot as G2plt
	26	VERY_LIGHT_GREY = wx.Colour(235,235,235)
[811]	27
[831]	28	class MultiIntegerDialog(wx.Dialog):
	29
	30	def __init__(self,parent,title,prompts,values):
	31	wx.Dialog.__init__(self,parent,-1,title,
	32	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
	33	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
	34	self.values = values
	35	self.prompts = prompts
	36	self.Draw()
	37
	38	def Draw(self):
	39
	40	def OnValItem(event):
	41	Obj = event.GetEventObject()
	42	ind = Indx[Obj.GetId()]
	43	try:
	44	val = int(Obj.GetValue())
	45	if val <= 0:
	46	raise ValueError
	47	except ValueError:
	48	val = self.values[ind]
	49	self.values[ind] = val
	50	Obj.SetValue('%d'%(val))
	51
	52	self.panel.Destroy()
	53	self.panel = wx.Panel(self)
	54	mainSizer = wx.BoxSizer(wx.VERTICAL)
	55	Indx = {}
	56	for ival,[prompt,value] in enumerate(zip(self.prompts,self.values)):
	57	mainSizer.Add(wx.StaticText(self.panel,-1,prompt),0,wx.ALIGN_CENTER)
	58	valItem = wx.TextCtrl(self.panel,-1,value='%d'%(value),style=wx.TE_PROCESS_ENTER)
	59	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
	60	Indx[valItem.GetId()] = ival
	61	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
	62	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
	63	OkBtn = wx.Button(self.panel,-1,"Ok")
	64	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
	65	CancelBtn = wx.Button(self.panel,-1,'Cancel')
	66	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
	67	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
	68	btnSizer.Add((20,20),1)
	69	btnSizer.Add(OkBtn)
	70	btnSizer.Add(CancelBtn)
	71	btnSizer.Add((20,20),1)
	72	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
	73	self.panel.SetSizer(mainSizer)
	74	self.panel.Fit()
	75	self.Fit()
	76
	77	def GetValues(self):
	78	return self.values
	79
	80	def OnOk(self,event):
	81	parent = self.GetParent()
	82	parent.Raise()
	83	self.EndModal(wx.ID_OK)
	84
	85	def OnCancel(self,event):
	86	parent = self.GetParent()
	87	parent.Raise()
	88	self.EndModal(wx.ID_CANCEL)
	89
[811]	90	################################################################################
	91	##### Constraints
	92	################################################################################
	93
	94	def UpdateConstraints(G2frame,data):
	95	'''Called when Constraints tree item is selected.
	96	Displays the constraints in the data window
	97	'''
	98	if not data:
	99	data.update({'Hist':[],'HAP':[],'Phase':[]}) #empty dict - fill it
	100	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
	101	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
	102	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable = G2str.GetPhaseData(Phases,Print=False)
	103	phaseList = []
	104	for item in phaseDict:
	105	if item.split(':')[2] not in ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder']:
	106	phaseList.append(item)
	107	phaseList.sort()
	108	phaseAtNames = {}
	109	phaseAtTypes = {}
	110	TypeList = []
	111	for item in phaseList:
	112	Split = item.split(':')
	113	if Split[2][:2] in ['AU','Af','dA']:
	114	Id = int(Split[0])
	115	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
	116	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
	117	if phaseAtTypes[item] not in TypeList:
	118	TypeList.append(phaseAtTypes[item])
	119	else:
	120	phaseAtNames[item] = ''
	121	phaseAtTypes[item] = ''
	122
	123	hapVary,hapDict,controlDict = G2str.GetHistogramPhaseData(Phases,Histograms,Print=False)
	124	hapList = hapDict.keys()
	125	hapList.sort()
	126	histVary,histDict,controlDict = G2str.GetHistogramData(Histograms,Print=False)
	127	histList = []
	128	for item in histDict:
	129	if item.split(':')[2] not in ['Omega','Type','Chi','Phi','Azimuth','Gonio. radius','Lam1','Lam2','Back']:
	130	histList.append(item)
	131	histList.sort()
	132	Indx = {}
	133	scope = {} #filled out later
	134	G2frame.Page = [0,'phs']
	135
	136	def GetPHlegends(Phases,Histograms):
	137	plegend = '\n In p::name'
	138	hlegend = '\n In :h:name'
	139	phlegend = '\n In p:h:name'
	140	for phase in Phases:
	141	plegend += '\n p:: = '+str(Phases[phase]['pId'])+':: for '+phase
	142	count = 0
	143	for histogram in Phases[phase]['Histograms']:
	144	if count < 3:
	145	phlegend += '\n p:h: = '+str(Phases[phase]['pId'])+':'+str(Histograms[histogram]['hId'])+': for '+phase+' in '+histogram
	146	else:
	147	phlegend += '\n ... etc.'
	148	break
	149	count += 1
	150	count = 0
	151	for histogram in Histograms:
	152	if count < 3:
	153	hlegend += '\n :h: = :'+str(Histograms[histogram]['hId'])+': for '+histogram
	154	else:
	155	hlegend += '\n ... etc.'
	156	break
	157	count += 1
	158	return plegend,hlegend,phlegend
	159
	160	def FindEquivVarb(name,nameList):
	161	outList = []
	162	phlist = []
	163	items = name.split(':')
	164	namelist = [items[2],]
	165	if 'dA' in name:
	166	namelist = ['dAx','dAy','dAz']
	167	elif 'AU' in name:
	168	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
	169	for item in nameList:
	170	keys = item.split(':')
	171	if keys[0] not in phlist:
	172	phlist.append(keys[0])
	173	if keys[2] in namelist and item != name:
	174	outList.append(item)
	175	if items[1]:
	176	for key in phlist:
	177	outList.append(key+':all:'+items[2])
	178	return outList
	179
	180	def SelectVarbs(page,FrstVarb,varList,legend,constType):
	181	'''Select variables used in Constraints after one variable has
	182	been selected which determines the appropriate variables to be
	183	used here. Then creates the constraint and adds it to the
	184	constraints list.
	185	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint
	186	'''
	187	#future - add 'all:all:name', '0:all:name', etc. to the varList
	188	if page[1] == 'phs':
	189	atchoice = [item+' for '+phaseAtNames[item] for item in varList]
	190	atchoice += [FrstVarb+' for all']
	191	atchoice += [FrstVarb+' for all '+atype for atype in TypeList]
	192	dlg = wx.MultiChoiceDialog(G2frame,'Select more variables:'+legend,
	193	'Constrain '+FrstVarb+' and...',atchoice)
	194	else:
	195	dlg = wx.MultiChoiceDialog(G2frame,'Select more variables:'+legend,
	196	'Constrain '+FrstVarb+' and...',varList)
	197	varbs = [FrstVarb,]
	198	if dlg.ShowModal() == wx.ID_OK:
	199	sel = dlg.GetSelections()
	200	try:
	201	for x in sel:
	202	if ':all:' in varList[x]: #a histogram 'all' - supercedes any individual selection
	203	varbs = [FrstVarb,]
	204	items = varList[x].split(':')
	205	for item in varList:
[828]	206	if items[0] == item.split(':')[0] and ':all:' not in item:
[811]	207	varbs.append(item)
	208	break
	209	else:
	210	varbs.append(varList[x])
	211	except IndexError: # one of the 'all' chosen - supercedes any individual selection
	212	varbs = [FrstVarb,]
	213	Atypes = []
	214	for x in sel:
	215	item = atchoice[x]
	216	if 'all' in item:
	217	Atypes.append(item.split('all')[1].strip())
	218	if '' in Atypes:
	219	varbs += varList
	220	else:
	221	for item in varList:
	222	if phaseAtTypes[item] in Atypes:
	223	varbs.append(item)
	224	dlg.Destroy()
	225	if len(varbs) > 1:
	226	if 'equivalence' in constType:
	227	constr = [[1.0,FrstVarb]]
	228	for item in varbs[1:]:
	229	constr += [[1.0,item]]
	230	return [constr+[None,None,'e']] # list of equivalent variables & mults
	231	elif 'function' in constType:
	232	constr = map(list,zip([1.0 for i in range(len(varbs))],varbs))
	233	return [constr+[None,False,'f']] #just one constraint
	234	else: #'constraint'
	235	constr = map(list,zip([1.0 for i in range(len(varbs))],varbs))
	236	return [constr+[1.0,None,'c']] #just one constraint - default sum to one
	237	return []
	238
	239	def CheckAddedConstraint(newcons):
	240	'''Check a new constraint that has just been input.
	241	If there is an error display a message and give the user a
	242	choice to keep or discard the last entry (why keep? -- they
	243	may want to delete something else or edit multipliers).
	244	Since the varylist is not available, no warning messages
	245	should be generated.
	246	Returns True if constraint should be added
	247	'''
	248	allcons = []
	249	for key in 'Hist','HAP','Phase':
	250	allcons += data[key]
	251	allcons += newcons
	252	if not len(allcons): return True
	253	G2mv.InitVars()
	254	constDictList,fixedList,ignored = G2str.ProcessConstraints(allcons)
	255	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
	256	if errmsg:
	257	res = G2frame.ErrorDialog('Constraint Error',
	258	'Error with newly added constraint:\n'+errmsg+
	259	'\n\nDiscard newly added constraint?',parent=G2frame.dataFrame,
	260	wtype=wx.YES_NO)
	261	return res != wx.ID_YES
	262	elif warnmsg:
	263	print 'Unexpected contraint warning:\n',warnmsg
	264	return True
	265
	266	def CheckChangedConstraint():
	267	'''Check all constraints after an edit has been made.
	268	If there is an error display a message and give the user a
	269	choice to keep or discard the last edit.
	270	Since the varylist is not available, no warning messages
	271	should be generated.
	272	Returns True if the edit should be retained
	273	'''
	274	allcons = []
	275	for key in 'Hist','HAP','Phase':
	276	allcons += data[key]
	277	if not len(allcons): return True
	278	G2mv.InitVars()
	279	constDictList,fixedList,ignored = G2str.ProcessConstraints(allcons)
	280	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
	281	if errmsg:
	282	res = G2frame.ErrorDialog('Constraint Error',
	283	'Error after editing constraint:\n'+errmsg+
	284	'\n\nDiscard last constraint edit?',parent=G2frame.dataFrame,
	285	wtype=wx.YES_NO)
	286	return res != wx.ID_YES
	287	elif warnmsg:
	288	print 'Unexpected contraint warning:\n',warnmsg
	289	return True
	290
	291	def OnAddHold(event):
	292	'''add a Hold constraint'''
	293	for phase in Phases:
	294	Phase = Phases[phase]
	295	Atoms = Phase['Atoms']
	296	constr = []
	297	page = G2frame.Page
	298	choice = scope[page[1]]
	299	if page[1] == 'phs':
	300	atchoice = [item+' for '+phaseAtNames[item] for item in choice[2]]
	301	dlg = wx.SingleChoiceDialog(G2frame,'Select 1st variable:'+choice[1],choice[0],atchoice)
	302	else:
	303	dlg = wx.SingleChoiceDialog(G2frame,'Select 1st variable:'+choice[1],choice[0],choice[2])
	304	if dlg.ShowModal() == wx.ID_OK:
	305	sel = dlg.GetSelection()
	306	FrstVarb = choice[2][sel]
	307	newcons = [[[0.0,FrstVarb],None,None,'h']]
	308	if CheckAddedConstraint(newcons):
	309	data[choice[3]] += newcons
	310	dlg.Destroy()
	311	choice[4]()
	312
	313	def OnAddEquivalence(event):
	314	'''add an Equivalence constraint'''
	315	constr = []
	316	page = G2frame.Page
	317	choice = scope[page[1]]
	318	if page[1] == 'phs':
	319	atchoice = [item+' for '+phaseAtNames[item] for item in choice[2]]
	320	dlg = wx.SingleChoiceDialog(G2frame,'Select 1st variable:'+choice[1],choice[0],atchoice)
	321	else:
	322	dlg = wx.SingleChoiceDialog(G2frame,'Select 1st variable:'+choice[1],choice[0],choice[2])
	323	if dlg.ShowModal() == wx.ID_OK:
	324	sel = dlg.GetSelection()
	325	FrstVarb = choice[2][sel]
	326	moreVarb = FindEquivVarb(FrstVarb,choice[2])
	327	newcons = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'equivalence')
	328	if len(newcons) > 0:
	329	if CheckAddedConstraint(newcons):
	330	data[choice[3]] += newcons
	331	dlg.Destroy()
	332	choice[4]()
	333
	334	def OnAddFunction(event):
	335	'''add a Function (new variable) constraint'''
	336	constr = []
	337	page = G2frame.Page
	338	choice = scope[page[1]]
	339	if page[1] == 'phs':
	340	atchoice = [item+' for '+phaseAtNames[item] for item in choice[2]]
	341	dlg = wx.SingleChoiceDialog(G2frame,'Select 1st variable:'+choice[1],choice[0],atchoice)
	342	else:
	343	dlg = wx.SingleChoiceDialog(G2frame,'Select 1st variable:'+choice[1],choice[0],choice[2])
	344	if dlg.ShowModal() == wx.ID_OK:
	345	sel = dlg.GetSelection()
	346	FrstVarb = choice[2][sel]
	347	moreVarb = FindEquivVarb(FrstVarb,choice[2])
	348	newcons = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'function')
	349	if len(newcons) > 0:
	350	if CheckAddedConstraint(newcons):
	351	data[choice[3]] += newcons
	352	dlg.Destroy()
	353	choice[4]()
	354
	355	def OnAddConstraint(event):
	356	'''add a constraint equation to the constraints list'''
	357	constr = []
	358	page = G2frame.Page
	359	choice = scope[page[1]]
	360	if page[1] == 'phs':
	361	atchoice = [item+' for '+phaseAtNames[item] for item in choice[2]]
	362	dlg = wx.SingleChoiceDialog(G2frame,'Select 1st variable:'+choice[1],choice[0],atchoice)
	363	else:
	364	dlg = wx.SingleChoiceDialog(G2frame,'Select 1st variable:'+choice[1],choice[0],choice[2])
	365	if dlg.ShowModal() == wx.ID_OK:
	366	sel = dlg.GetSelection()
	367	FrstVarb = choice[2][sel]
	368	moreVarb = FindEquivVarb(FrstVarb,choice[2])
	369	newcons = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'constraint')
	370	if len(newcons) > 0:
	371	if CheckAddedConstraint(newcons):
	372	data[choice[3]] += newcons
	373	dlg.Destroy()
	374	choice[4]()
	375
	376	def ConstSizer(name,pageDisplay):
	377	'''This creates a sizer displaying all of the constraints entered
	378	'''
	379	constSizer = wx.FlexGridSizer(1,4,0,0)
	380	maxlen = 70 # characters before wrapping a constraint
	381	for Id,item in enumerate(data[name]):
	382	eqString = ['',]
	383	if item[-1] == 'h':
	384	constSizer.Add((5,5),0) # blank space for edit button
	385	typeString = ' FIXED '
	386	eqString[-1] = item[0][1]+' '
	387	elif isinstance(item[-1],str):
	388	constEdit = wx.Button(pageDisplay,-1,'Edit',style=wx.BU_EXACTFIT)
	389	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
	390	constSizer.Add(constEdit) # edit button
	391	Indx[constEdit.GetId()] = [Id,name]
	392	if item[-1] == 'f':
	393	for term in item[:-3]:
	394	if len(eqString[-1]) > maxlen:
	395	eqString.append(' ')
	396	m = term[0]
	397	if eqString[-1] != '':
	398	if m >= 0:
	399	eqString[-1] += ' + '
	400	else:
	401	eqString[-1] += ' - '
	402	m = abs(m)
	403	eqString[-1] += '%.3f*%s '%(m,term[1])
	404	typeString = ' NEWVAR '
	405	eqString[-1] += ' = New Variable '
	406	elif item[-1] == 'c':
	407	for term in item[:-3]:
	408	if len(eqString[-1]) > maxlen:
	409	eqString.append(' ')
	410	if eqString[-1] != '':
	411	if term[0] > 0:
	412	eqString[-1] += ' + '
	413	else:
	414	eqString[-1] += ' - '
	415	eqString[-1] += '%.3f*%s '%(abs(term[0]),term[1])
	416	typeString = ' CONSTR '
	417	eqString[-1] += ' = %.3f'%(item[-3])+' '
	418	elif item[-1] == 'e':
	419	for term in item[:-3]:
	420	if term[0] == 0: term[0] = 1.0
	421	if len(eqString[-1]) > maxlen:
	422	eqString.append(' ')
	423	if eqString[-1] == '':
	424	eqString[-1] += '%s '%(term[1])
	425	first = term[0]
	426	else:
	427	eqString[-1] += ' = %.3f*%s '%(first/term[0],term[1])
	428	typeString = ' EQUIV '
	429	else:
	430	print 'Unexpected constraint',item
	431	else:
	432	print 'Removing old-style constraints'
	433	data[name] = []
	434	return constSizer
	435	constDel = wx.Button(pageDisplay,-1,'Delete',style=wx.BU_EXACTFIT)
	436	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
	437	Indx[constDel.GetId()] = [Id,name]
	438	constSizer.Add(constDel) # delete button
	439	constSizer.Add(wx.StaticText(pageDisplay,-1,typeString),0,wx.ALIGN_CENTER_VERTICAL)
	440	EqSizer = wx.BoxSizer(wx.VERTICAL)
	441	for s in eqString:
	442	EqSizer.Add(wx.StaticText(pageDisplay,-1,s),0,wx.ALIGN_CENTER_VERTICAL)
	443	constSizer.Add(EqSizer,0,wx.ALIGN_CENTER_VERTICAL)
	444	# if item[-1] == 'f':
	445	# constRef = wx.CheckBox(pageDisplay,-1,label=' Refine?')
	446	# constRef.SetValue(item[-2])
	447	# constRef.Bind(wx.EVT_CHECKBOX,OnConstRef)
	448	# Indx[constRef.GetId()] = item
	449	# constSizer.Add(constRef)
	450	# else:
	451	# constSizer.Add((5,5),0)
	452	return constSizer
	453
	454	# def OnConstRef(event):
	455	# Obj = event.GetEventObject()
	456	# Indx[Obj.GetId()][-2] = Obj.GetValue()
	457
	458	def OnConstDel(event):
	459	Obj = event.GetEventObject()
	460	Id,name = Indx[Obj.GetId()]
	461	del(data[name][Id])
	462	OnPageChanged(None)
	463
	464	def OnConstEdit(event):
	465	'''Called to edit an individual contraint by the Edit button'''
	466	Obj = event.GetEventObject()
	467	Id,name = Indx[Obj.GetId()]
	468	sep = '*'
	469	if data[name][Id][-1] == 'f':
	470	items = data[name][Id][:-3]+[[],]
	471	constType = 'New Variable'
	472	lbl = 'Enter value for each term in constraint; sum = new variable'
	473	elif data[name][Id][-1] == 'c':
	474	items = data[name][Id][:-3]+[
	475	[data[name][Id][-3],'fixed value ='],[]]
	476	constType = 'Constraint'
	477	lbl = 'Edit value for each term in constant constraint sum'
	478	elif data[name][Id][-1] == 'e':
	479	items = data[name][Id][:-3]+[[],]
	480	constType = 'Equivalence'
	481	lbl = 'The following terms are set to be equal:'
	482	sep = '/'
	483	else:
	484	return
	485	dlg = G2frame.ConstraintDialog(G2frame.dataFrame,constType,lbl,items,sep)
	486	try:
	487	if dlg.ShowModal() == wx.ID_OK:
	488	prev = data[name][Id]
	489	result = dlg.GetData()
	490	if data[name][Id][-1] == 'c':
	491	data[name][Id][:-3] = result[:-2]
	492	data[name][Id][-3] = result[-2][0]
	493	else:
	494	data[name][Id][:-3] = result[:-1]
	495	if not CheckChangedConstraint():
	496	data[name][Id] = prev
	497	except:
	498	import traceback
	499	print traceback.format_exc()
	500	finally:
	501	dlg.Destroy()
	502	OnPageChanged(None)
	503
	504	def UpdateHAPConstr():
	505	'''Responds to press on Histogram/Phase Constraints tab,
	506	shows constraints in data window'''
	507	HAPConstr.DestroyChildren()
	508	HAPDisplay = wx.Panel(HAPConstr)
	509	HAPSizer = wx.BoxSizer(wx.VERTICAL)
	510	HAPSizer.Add((5,5),0)
	511	HAPSizer.Add(ConstSizer('HAP',HAPDisplay))
	512	HAPDisplay.SetSizer(HAPSizer,True)
	513	Size = HAPSizer.GetMinSize()
	514	Size[0] += 40
	515	Size[1] = max(Size[1],250) + 20
	516	HAPDisplay.SetSize(Size)
	517	# scroll bar not working, at least not on Mac
	518	HAPConstr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
	519	Size[1] = min(Size[1],250)
	520	G2frame.dataFrame.setSizePosLeft(Size)
	521
	522	def UpdateHistConstr():
	523	'''Responds to press on Histogram Constraints tab,
	524	shows constraints in data window'''
	525	HistConstr.DestroyChildren()
	526	HistDisplay = wx.Panel(HistConstr)
	527	HistSizer = wx.BoxSizer(wx.VERTICAL)
	528	HistSizer.Add((5,5),0)
	529	HistSizer.Add(ConstSizer('Hist',HistDisplay))
	530	HistDisplay.SetSizer(HistSizer,True)
	531	Size = HistSizer.GetMinSize()
	532	Size[0] += 40
	533	Size[1] = max(Size[1],250) + 20
	534	HistDisplay.SetSize(Size)
	535	HistConstr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
	536	Size[1] = min(Size[1],250)
	537	G2frame.dataFrame.setSizePosLeft(Size)
	538
	539	def UpdatePhaseConstr():
	540	'''Responds to press on Phase Constraint tab,
	541	shows constraints in data window'''
	542	PhaseConstr.DestroyChildren()
	543	PhaseDisplay = wx.Panel(PhaseConstr)
	544	PhaseSizer = wx.BoxSizer(wx.VERTICAL)
	545	PhaseSizer.Add((5,5),0)
	546	PhaseSizer.Add(ConstSizer('Phase',PhaseDisplay))
	547	PhaseDisplay.SetSizer(PhaseSizer,True)
	548	Size = PhaseSizer.GetMinSize()
	549	Size[0] += 40
	550	Size[1] = max(Size[1],250) + 20
	551	PhaseDisplay.SetSize(Size)
	552	PhaseConstr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
	553	Size[1] = min(Size[1],250)
	554	G2frame.dataFrame.setSizePosLeft(Size)
	555
	556	def OnPageChanged(event):
	557	if event: #page change event!
	558	page = event.GetSelection()
	559	else:
	560	page = G2frame.dataDisplay.GetSelection()
	561	oldPage = G2frame.dataDisplay.ChangeSelection(page)
	562	text = G2frame.dataDisplay.GetPageText(page)
	563	if text == 'Histogram/Phase constraints':
	564	G2frame.Page = [page,'hap']
	565	UpdateHAPConstr()
	566	elif text == 'Histogram constraints':
	567	G2frame.Page = [page,'hst']
	568	UpdateHistConstr()
	569	elif text == 'Phase constraints':
	570	G2frame.Page = [page,'phs']
	571	UpdatePhaseConstr()
	572
	573	def SetStatusLine(text):
	574	Status.SetStatusText(text)
	575
	576	plegend,hlegend,phlegend = GetPHlegends(Phases,Histograms)
	577	scope = {'hst':['Histogram contraints:',hlegend,histList,'Hist',UpdateHistConstr],
	578	'hap':['Histogram * Phase contraints:',phlegend,hapList,'HAP',UpdateHAPConstr],
	579	'phs':['Phase contraints:',plegend,phaseList,'Phase',UpdatePhaseConstr]}
	580	if G2frame.dataDisplay:
	581	G2frame.dataDisplay.Destroy()
	582	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ConstraintMenu)
	583	G2frame.dataFrame.SetLabel('Constraints')
	584	if not G2frame.dataFrame.GetStatusBar():
	585	Status = G2frame.dataFrame.CreateStatusBar()
	586	SetStatusLine('')
	587
	588	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ConstraintMenu)
	589	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2gd.wxID_CONSTRAINTADD)
	590	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddFunction, id=G2gd.wxID_FUNCTADD)
	591	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2gd.wxID_EQUIVADD)
	592	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddHold, id=G2gd.wxID_HOLDADD)
	593	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
	594
	595	PhaseConstr = wx.ScrolledWindow(G2frame.dataDisplay)
	596	G2frame.dataDisplay.AddPage(PhaseConstr,'Phase constraints')
	597	HAPConstr = wx.ScrolledWindow(G2frame.dataDisplay)
	598	G2frame.dataDisplay.AddPage(HAPConstr,'Histogram/Phase constraints')
	599	HistConstr = wx.ScrolledWindow(G2frame.dataDisplay)
	600	G2frame.dataDisplay.AddPage(HistConstr,'Histogram constraints')
	601	UpdatePhaseConstr()
	602
	603	G2frame.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged)
	604	# validate all the constrants -- should not see any errors here normally
	605	allcons = []
	606	for key in 'Hist','HAP','Phase':
	607	allcons += data[key]
	608	if not len(allcons): return
	609	G2mv.InitVars()
	610	constDictList,fixedList,ignored = G2str.ProcessConstraints(allcons)
	611	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
	612	if errmsg:
	613	G2frame.ErrorDialog('Constraint Error','Error in constraints:\n'+errmsg,
	614	parent=G2frame.dataFrame)
	615	elif warnmsg:
	616	print 'Unexpected contraint warning:\n',warnmsg
[823]	617
	618	################################################################################
	619	#### Rigid bodies
	620	################################################################################
	621
	622	def UpdateRigidBodies(G2frame,data):
	623	'''Called when Rigid bodies tree item is selected.
	624	Displays the rigid bodies in the data window
	625	'''
	626	if not data:
[859]	627	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}}}) #empty dict - fill it
[831]	628
[850]	629	global resList
[831]	630	Indx = {}
[850]	631	resList = []
[860]	632	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
[823]	633
	634	def OnPageChanged(event):
[850]	635	global resList
	636	resList = []
[823]	637	if event: #page change event!
	638	page = event.GetSelection()
	639	else:
	640	page = G2frame.dataDisplay.GetSelection()
	641	oldPage = G2frame.dataDisplay.ChangeSelection(page)
	642	text = G2frame.dataDisplay.GetPageText(page)
	643	if text == 'Vector rigid bodies':
[840]	644	G2frame.dataFrame.RigidBodyMenu.Remove(0) #NB: wx.MenuBar.Replace gives error
	645	G2frame.dataFrame.RigidBodyMenu.Insert(0,G2frame.dataFrame.VectorRBEdit,title='Edit')
[823]	646	G2frame.Page = [page,'vrb']
	647	UpdateVectorRB()
	648	elif text == 'Residue rigid bodies':
[840]	649	G2frame.dataFrame.RigidBodyMenu.Remove(0)
	650	G2frame.dataFrame.RigidBodyMenu.Insert(0,G2frame.dataFrame.ResidueRBMenu,title='Edit')
[823]	651	G2frame.Page = [page,'rrb']
	652	UpdateResidueRB()
	653	elif text == 'Z-matrix rigid bodies':
[840]	654	G2frame.dataFrame.RigidBodyMenu.Remove(0)
	655	G2frame.dataFrame.RigidBodyMenu.Insert(0,G2frame.dataFrame.ZMatrixRBMenu,title='Edit')
[823]	656	G2frame.Page = [page,'zrb']
	657	UpdateZMatrixRB()
[831]	658
[835]	659	def getMacroFile(macName):
	660	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
	661	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
	662	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
	663	style=wx.OPEN \| wx.CHANGE_DIR)
	664	try:
	665	if dlg.ShowModal() == wx.ID_OK:
	666	macfile = dlg.GetPath()
	667	macro = open(macfile,'Ur')
	668	head = macro.readline()
	669	if macName not in head:
	670	print head
	671	print '** ERROR - wrong restraint macro file selected, try again **'
	672	macro = []
	673	else: # cancel was pressed
[837]	674	macro = []
[835]	675	finally:
	676	dlg.Destroy()
	677	return macro #advanced past 1st line
	678
[837]	679	def getTextFile():
	680	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
[851]	681	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
	682	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
	683	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
	684	wx.OPEN \| wx.CHANGE_DIR)
[837]	685	try:
	686	if dlg.ShowModal() == wx.ID_OK:
	687	txtfile = dlg.GetPath()
[851]	688	ext = os.path.splitext(txtfile)[1]
[837]	689	text = open(txtfile,'Ur')
	690	else: # cancel was pressed
[851]	691	ext = ''
[837]	692	text = []
	693	finally:
	694	dlg.Destroy()
[851]	695	if 'ent' in ext:
	696	ext = '.pdb'
	697	return text,ext.lower()
[837]	698
[831]	699	def OnAddRigidBody(event):
	700	page = G2frame.dataDisplay.GetSelection()
	701	if 'Vector' in G2frame.dataDisplay.GetPageText(page):
	702	AddVectorRB()
	703	elif 'Residue' in G2frame.dataDisplay.GetPageText(page):
	704	AddResidueRB()
	705
[837]	706	def OnImportRigidBody(event):
	707	page = G2frame.dataDisplay.GetSelection()
	708	if 'Vector' in G2frame.dataDisplay.GetPageText(page):
	709	pass
	710	elif 'Residue' in G2frame.dataDisplay.GetPageText(page):
	711	ImportResidueRB()
[850]	712
[831]	713	def AddVectorRB():
[835]	714	AtInfo = data['Vector']['AtInfo']
[831]	715	dlg = MultiIntegerDialog(G2frame.dataDisplay,'New Rigid Body',['No. atoms','No. translations'],[1,1])
	716	if dlg.ShowModal() == wx.ID_OK:
	717	nAtoms,nTrans = dlg.GetValues()
	718	vectorRB = data['Vector']
	719	rbId = ran.randint(0,sys.maxint)
	720	vecMag = [1.0 for i in range(nTrans)]
	721	vecRef = [False for i in range(nTrans)]
	722	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
	723	rbTypes = ['C' for i in range(nAtoms)]
	724	Info = G2elem.GetAtomInfo('C')
[835]	725	AtInfo['C'] = [Info['Drad'],Info['Color']]
[851]	726	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
[859]	727	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
[831]	728	dlg.Destroy()
	729	UpdateVectorRB()
	730
	731	def AddResidueRB():
[835]	732	AtInfo = data['Residue']['AtInfo']
	733	macro = getMacroFile('rigid body')
	734	if not macro:
	735	return
	736	macStr = macro.readline()
	737	while macStr:
	738	items = macStr.split()
	739	if 'I' == items[0]:
	740	rbId = ran.randint(0,sys.maxint)
	741	rbName = items[1]
	742	rbTypes = []
	743	rbXYZ = []
	744	rbSeq = []
	745	atNames = []
	746	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
	747	for iAtm in range(nAtms):
	748	macStr = macro.readline().split()
	749	atName = macStr[0]
[836]	750	atType = macStr[1]
[835]	751	atNames.append(atName)
[836]	752	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
	753	rbTypes.append(atType)
	754	if atType not in AtInfo:
	755	Info = G2elem.GetAtomInfo(atType)
	756	AtInfo[atType] = [Info['Drad'],Info['Color']]
[835]	757	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
	758	for iSeq in range(nSeq):
	759	macStr = macro.readline().split()
	760	mSeq = int(macStr[0])
	761	for jSeq in range(mSeq):
	762	macStr = macro.readline().split()
	763	iBeg = int(macStr[0])-1
	764	iFin = int(macStr[1])-1
[836]	765	angle = 0.0
[835]	766	nMove = int(macStr[2])
[836]	767	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
[840]	768	rbSeq.append([iBeg,iFin,angle,iMove])
[835]	769	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
[852]	770	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
[849]	771	'SelSeq':[0,0],'useCount':0}
[837]	772	print 'Rigid body '+rbName+' added'
[835]	773	macStr = macro.readline()
	774	macro.close()
[836]	775	UpdateResidueRB()
[831]	776
[837]	777	def ImportResidueRB():
	778	AtInfo = data['Residue']['AtInfo']
[851]	779	text,ext = getTextFile()
[837]	780	if not text:
	781	return
	782	rbId = ran.randint(0,sys.maxint)
	783	rbTypes = []
	784	rbXYZ = []
	785	rbSeq = []
	786	atNames = []
	787	txtStr = text.readline()
[851]	788	if 'xyz' in ext:
	789	txtStr = text.readline()
	790	txtStr = text.readline()
	791	elif 'mol2' in ext:
	792	while 'ATOM' not in txtStr:
	793	txtStr = text.readline()
	794	txtStr = text.readline()
	795	elif 'pdb' in ext:
	796	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
	797	txtStr = text.readline()
	798	print txtStr
[837]	799	items = txtStr.split()
	800	while len(items):
[851]	801	if 'txt' in ext:
	802	atName = items[0]
	803	atType = items[1]
	804	rbXYZ.append([float(items[i]) for i in [2,3,4]])
	805	elif 'xyz' in ext:
	806	atType = items[0]
	807	rbXYZ.append([float(items[i]) for i in [1,2,3]])
	808	atName = atType+str(len(rbXYZ))
	809	elif 'mol2' in ext:
	810	atType = items[1]
	811	atName = items[1]+items[0]
	812	rbXYZ.append([float(items[i]) for i in [2,3,4]])
	813	elif 'pdb' in ext:
	814	atType = items[-1]
	815	atName = items[2]
	816	xyz = txtStr[30:55].split()
	817	rbXYZ.append([float(x) for x in xyz])
[837]	818	atNames.append(atName)
	819	rbTypes.append(atType)
	820	if atType not in AtInfo:
	821	Info = G2elem.GetAtomInfo(atType)
	822	AtInfo[atType] = [Info['Drad'],Info['Color']]
	823	txtStr = text.readline()
[851]	824	if 'mol2' in ext and 'BOND' in txtStr:
	825	break
	826	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
	827	break
[837]	828	items = txtStr.split()
	829	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
	830	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
[852]	831	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
[837]	832	print 'Rigid body UNKRB added'
	833	text.close()
	834	UpdateResidueRB()
	835
[840]	836	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
	837	Radii = []
	838	for Atype in atTypes:
	839	Radii.append(AtInfo[Atype][0])
	840	Radii = np.array(Radii)
	841	Neigh = []
	842	Dx = XYZ-XYZ[Orig]
	843	dist = np.sqrt(np.sum(Dx**2,axis=1))
	844	sumR = Radii[Orig]+Radii
	845	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
	846	for j in IndB[0]:
	847	if j != Orig:
	848	Neigh.append(atNames[j])
	849	return Neigh
	850
	851	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
	852	NeighDict = {}
	853	for iat,xyz in enumerate(atNames):
	854	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
	855	return NeighDict
	856
	857	def FindRiding(Orig,Pivot,NeighDict):
	858	riding = [Orig,Pivot]
	859	iAdd = 1
	860	new = True
	861	while new:
	862	newAtms = NeighDict[riding[iAdd]]
	863	for At in newAtms:
	864	new = False
	865	if At not in riding:
	866	riding.append(At)
	867	new = True
	868	iAdd += 1
	869	if iAdd < len(riding):
	870	new = True
	871	return riding[2:]
	872
	873	def OnDefineTorsSeq(event):
	874	rbKeys = data['Residue'].keys()
	875	rbKeys.remove('AtInfo')
	876	rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
	877	rbIds = dict(zip(rbNames,rbKeys))
	878	rbNames.sort()
	879	rbId = 0
	880	if len(rbNames) > 1:
	881	dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames)
	882	if dlg.ShowModal() == wx.ID_OK:
	883	sel = dlg.GetSelection()
	884	rbId = rbIds[rbNames[sel]]
	885	rbData = data['Residue'][rbId]
	886	dlg.Destroy()
	887	else:
	888	rbId = rbIds[rbNames[0]]
	889	rbData = data['Residue'][rbId]
	890	if not len(rbData):
	891	return
	892	atNames = rbData['atNames']
	893	AtInfo = data['Residue']['AtInfo']
	894	atTypes = rbData['rbTypes']
	895	XYZ = rbData['rbXYZ']
	896	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
	897	TargList = []
	898	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
	899	if dlg.ShowModal() == wx.ID_OK:
	900	Orig = dlg.GetSelection()
	901	xyz = XYZ[Orig]
	902	TargList = neighDict[atNames[Orig]]
	903	dlg.Destroy()
	904	if not len(TargList):
	905	return
	906	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
	907	if dlg.ShowModal() == wx.ID_OK:
	908	Piv = atNames.index(TargList[dlg.GetSelection()])
	909	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
	910	Riding = []
	911	for atm in riding:
	912	Riding.append(atNames.index(atm))
	913	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
	914	dlg.Destroy()
[848]	915	UpdateResidueRB()
	916
[840]	917
[852]	918	def UpdateVectorRB(Scroll=0):
[835]	919	AtInfo = data['Vector']['AtInfo']
[852]	920	refChoice = {}
[831]	921	SetStatusLine(' You may use e.g. "sind(60)", "cos(60)", "c60" or "s60" for a vector entry')
	922	def rbNameSizer(rbId,rbData):
	923
	924	def OnRBName(event):
	925	Obj = event.GetEventObject()
	926	rbId = Indx[Obj.GetId()]
	927	rbData['RBname'] = Obj.GetValue()
	928
	929	def OnDelRB(event):
	930	Obj = event.GetEventObject()
	931	rbId = Indx[Obj.GetId()]
	932	del data['Vector'][rbId]
	933	wx.CallAfter(UpdateVectorRB)
	934
	935	def OnPlotRB(event):
	936	Obj = event.GetEventObject()
	937	rbId = Indx[Obj.GetId()]
	938	Obj.SetValue(False)
[835]	939	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
[831]	940
	941	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
	942	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
	943	0,wx.ALIGN_CENTER_VERTICAL)
	944	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
	945	Indx[RBname.GetId()] = rbId
	946	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
	947	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
	948	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
	949	nameSizer.Add((5,0),)
	950	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
	951	Indx[plotRB.GetId()] = rbId
	952	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
	953	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
	954	nameSizer.Add((5,0),)
[849]	955	if not rbData['useCount']:
	956	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
	957	Indx[delRB.GetId()] = rbId
	958	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
	959	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
[831]	960	return nameSizer
	961
[852]	962	def rbRefAtmSizer(rbId,rbData):
	963
	964	def OnRefSel(event):
	965	Obj = event.GetEventObject()
	966	iref = Indx[Obj.GetId()]
	967	sel = Obj.GetValue()
	968	rbData['rbRef'][iref] = atNames.index(sel)
[855]	969	FillRefChoice(rbId,rbData)
[852]	970
	971	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
	972	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
	973	rbRef = rbData.get('rbRef',[0,1,2,False])
	974	rbData['rbRef'] = rbRef
	975	if rbData['useCount']:
	976	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
	977	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
	978	atNames[rbRef[1]],atNames[rbRef[2]])),0)
	979	else:
	980	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
	981	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
	982	for i in range(3):
	983	choices = [atNames[j] for j in refChoice[rbId][i]]
	984	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
	985	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
	986	refSel.SetValue(atNames[rbRef[i]])
	987	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
	988	Indx[refSel.GetId()] = i
	989	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
	990	return refAtmSizer
	991
[831]	992	def rbVectMag(rbId,imag,rbData):
	993
	994	def OnRBVectorMag(event):
	995	Obj = event.GetEventObject()
	996	rbId,imag = Indx[Obj.GetId()]
	997	try:
	998	val = float(Obj.GetValue())
	999	if val <= 0.:
	1000	raise ValueError
	1001	rbData['VectMag'][imag] = val
	1002	except ValueError:
	1003	pass
[859]	1004	Obj.SetValue('%8.4f'%(val))
[852]	1005	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
[835]	1006	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
[831]	1007
	1008	def OnRBVectorRef(event):
	1009	Obj = event.GetEventObject()
	1010	rbId,imag = Indx[Obj.GetId()]
	1011	rbData['VectRef'][imag] = Obj.GetValue()
	1012
	1013	magSizer = wx.wx.BoxSizer(wx.HORIZONTAL)
	1014	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
	1015	0,wx.ALIGN_CENTER_VERTICAL)
[859]	1016	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
[831]	1017	Indx[magValue.GetId()] = [rbId,imag]
	1018	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
	1019	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
	1020	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
	1021	magSizer.Add((5,0),)
	1022	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
	1023	magref.SetValue(rbData['VectRef'][imag])
	1024	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
	1025	Indx[magref.GetId()] = [rbId,imag]
	1026	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
	1027	return magSizer
	1028
	1029	def rbVectors(rbId,imag,mag,XYZ,rbData):
	1030
	1031	def TypeSelect(event):
[859]	1032	Obj = event.GetEventObject()
[835]	1033	AtInfo = data['Vector']['AtInfo']
[831]	1034	r,c = event.GetRow(),event.GetCol()
	1035	if vecGrid.GetColLabelValue(c) == 'Type':
	1036	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
	1037	if PE.ShowModal() == wx.ID_OK:
	1038	if PE.Elem != 'None':
	1039	El = PE.Elem.strip().lower().capitalize()
[835]	1040	if El not in AtInfo:
	1041	Info = G2elem.GetAtomInfo(El)
[842]	1042	AtInfo[El] = [Info['Drad'],Info['Color']]
[831]	1043	rbData['rbTypes'][r] = El
	1044	vecGrid.SetCellValue(r,c,El)
	1045	PE.Destroy()
[852]	1046	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
[831]	1047
	1048	def ChangeCell(event):
[859]	1049	Obj = event.GetEventObject()
[831]	1050	r,c = event.GetRow(),event.GetCol()
	1051	if r >= 0 and (0 <= c < 3):
	1052	try:
	1053	val = float(vecGrid.GetCellValue(r,c))
	1054	rbData['rbVect'][imag][r][c] = val
	1055	except ValueError:
	1056	pass
[852]	1057	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
	1058	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
[831]	1059
	1060	vecSizer = wx.BoxSizer()
	1061	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
	1062	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
	1063	table = []
	1064	rowLabels = []
	1065	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
	1066	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
	1067	rowLabels.append(str(ivec))
	1068	vecTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
	1069	vecGrid = G2gd.GSGrid(VectorRBDisplay)
	1070	vecGrid.SetTable(vecTable, True)
	1071	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
[842]	1072	if not imag:
	1073	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
[831]	1074	attr = wx.grid.GridCellAttr()
[848]	1075	attr.SetEditor(G2gd.GridFractionEditor(vecGrid))
[831]	1076	for c in range(3):
	1077	vecGrid.SetColAttr(c, attr)
	1078	for row in range(vecTable.GetNumberRows()):
[842]	1079	if imag:
	1080	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
[831]	1081	for col in [4,5,6]:
	1082	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
[836]	1083	vecGrid.SetMargins(0,0)
	1084	vecGrid.AutoSizeColumns(False)
[831]	1085	vecSizer.Add(vecGrid)
	1086	return vecSizer
	1087
[852]	1088	def FillRefChoice(rbId,rbData):
	1089	choiceIds = [i for i in range(len(rbData['rbTypes']))]
	1090
[855]	1091	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
[852]	1092	for i in range(3):
	1093	choiceIds.remove(rbRef[i])
	1094	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
	1095	for i in range(3):
	1096	refChoice[rbId][i].append(rbRef[i])
	1097	refChoice[rbId][i].sort()
	1098
[823]	1099	VectorRB.DestroyChildren()
	1100	VectorRBDisplay = wx.Panel(VectorRB)
	1101	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
[831]	1102	for rbId in data['Vector']:
[835]	1103	if rbId != 'AtInfo':
	1104	rbData = data['Vector'][rbId]
[852]	1105	FillRefChoice(rbId,rbData)
[835]	1106	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
[852]	1107	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
[835]	1108	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
	1109	for imag,mag in enumerate(rbData['VectMag']):
	1110	XYZ += mag*rbData['rbVect'][imag]
	1111	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
	1112	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
[851]	1113	VectorRBSizer.Add((5,5),0)
	1114	data['Vector'][rbId]['rbXYZ'] = XYZ
[831]	1115	VectorRBSizer.Layout()
[823]	1116	VectorRBDisplay.SetSizer(VectorRBSizer,True)
	1117	Size = VectorRBSizer.GetMinSize()
	1118	Size[0] += 40
[842]	1119	Size[1] = max(Size[1],450) + 20
[823]	1120	VectorRBDisplay.SetSize(Size)
	1121	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
[859]	1122	VectorRB.Scroll(0,Scroll)
[842]	1123	Size[1] = min(Size[1],450)
[823]	1124	G2frame.dataFrame.setSizePosLeft(Size)
	1125
	1126	def UpdateResidueRB():
[836]	1127	AtInfo = data['Residue']['AtInfo']
[852]	1128	refChoice = {}
[855]	1129	RefObjs = []
[836]	1130
	1131	def rbNameSizer(rbId,rbData):
	1132
	1133	def OnRBName(event):
	1134	Obj = event.GetEventObject()
	1135	rbId = Indx[Obj.GetId()]
	1136	rbData['RBname'] = Obj.GetValue()
	1137
	1138	def OnDelRB(event):
	1139	Obj = event.GetEventObject()
	1140	rbId = Indx[Obj.GetId()]
	1141	del data['Residue'][rbId]
	1142	wx.CallAfter(UpdateResidueRB)
	1143
	1144	def OnPlotRB(event):
	1145	Obj = event.GetEventObject()
	1146	rbId = Indx[Obj.GetId()]
	1147	Obj.SetValue(False)
	1148	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
	1149
	1150	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
	1151	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
	1152	0,wx.ALIGN_CENTER_VERTICAL)
	1153	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
	1154	Indx[RBname.GetId()] = rbId
	1155	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
	1156	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
	1157	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
	1158	nameSizer.Add((5,0),)
	1159	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
	1160	Indx[plotRB.GetId()] = rbId
	1161	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
	1162	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
	1163	nameSizer.Add((5,0),)
[849]	1164	if not rbData['useCount']:
	1165	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
	1166	Indx[delRB.GetId()] = rbId
	1167	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
	1168	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
[836]	1169	return nameSizer
	1170
[852]	1171	def rbResidues(rbId,rbData):
[836]	1172
	1173	def TypeSelect(event):
	1174	AtInfo = data['Residue']['AtInfo']
	1175	r,c = event.GetRow(),event.GetCol()
	1176	if vecGrid.GetColLabelValue(c) == 'Type':
	1177	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
	1178	if PE.ShowModal() == wx.ID_OK:
	1179	if PE.Elem != 'None':
	1180	El = PE.Elem.strip().lower().capitalize()
	1181	if El not in AtInfo:
	1182	Info = G2elem.GetAtomInfo(El)
	1183	AtInfo[El] = [Info['Drad']['Color']]
	1184	rbData['rbTypes'][r] = El
	1185	vecGrid.SetCellValue(r,c,El)
	1186	PE.Destroy()
	1187
	1188	def ChangeCell(event):
	1189	r,c = event.GetRow(),event.GetCol()
	1190	if r >= 0 and (0 <= c < 3):
	1191	try:
	1192	val = float(vecGrid.GetCellValue(r,c))
	1193	rbData['rbVect'][imag][r][c] = val
	1194	except ValueError:
	1195	pass
[850]	1196
	1197	def RowSelect(event):
	1198	r,c = event.GetRow(),event.GetCol()
	1199	if c < 0: #only row clicks
	1200	for vecgrid in resList:
	1201	vecgrid.ClearSelection()
	1202	vecGrid.SelectRow(r,True)
[836]	1203
[852]	1204	def OnRefSel(event):
	1205	Obj = event.GetEventObject()
[855]	1206	iref,res,jref = Indx[Obj.GetId()]
[852]	1207	sel = Obj.GetValue()
	1208	ind = atNames.index(sel)
	1209	rbData['rbRef'][iref] = ind
[855]	1210	FillRefChoice(rbId,rbData)
	1211	for i,ref in enumerate(RefObjs[jref]):
	1212	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
	1213	ref.SetValue(atNames[rbData['rbRef'][i]])
[852]	1214	if not iref: #origin change
	1215	rbXYZ = rbData['rbXYZ']
	1216	rbXYZ -= rbXYZ[ind]
	1217	res.ClearSelection()
	1218	resTable = res.GetTable()
	1219	for r in range(res.GetNumberRows()):
	1220	row = resTable.GetRowValues(r)
	1221	row[2:4] = rbXYZ[r]
	1222	resTable.SetRowValues(r,row)
	1223	res.ForceRefresh()
	1224	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
	1225
[836]	1226	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
	1227	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
	1228	table = []
	1229	rowLabels = []
	1230	for ivec,xyz in enumerate(rbData['rbXYZ']):
	1231	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
	1232	rowLabels.append(str(ivec))
	1233	vecTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
	1234	vecGrid = G2gd.GSGrid(ResidueRBDisplay)
[850]	1235	Indx[vecGrid.GetId()] = rbId
	1236	resList.append(vecGrid)
[836]	1237	vecGrid.SetTable(vecTable, True)
	1238	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
	1239	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
[850]	1240	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
[836]	1241	attr = wx.grid.GridCellAttr()
[848]	1242	attr.SetEditor(G2gd.GridFractionEditor(vecGrid))
[836]	1243	for c in range(3):
	1244	vecGrid.SetColAttr(c, attr)
	1245	for row in range(vecTable.GetNumberRows()):
[848]	1246	for col in range(5):
[836]	1247	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
	1248	vecGrid.SetMargins(0,0)
	1249	vecGrid.AutoSizeColumns(False)
[852]	1250	vecSizer = wx.BoxSizer()
[836]	1251	vecSizer.Add(vecGrid)
	1252
[852]	1253	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
	1254	atNames = rbData['atNames']
	1255	rbRef = rbData['rbRef']
	1256	if rbData['rbRef'][3] or rbData['useCount']:
	1257	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
	1258	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
	1259	atNames[rbRef[1]],atNames[rbRef[2]])),0)
	1260	else:
	1261	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
	1262	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
[855]	1263	refObj = [0,0,0]
[852]	1264	for i in range(3):
	1265	choices = [atNames[j] for j in refChoice[rbId][i]]
	1266	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
	1267	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
	1268	refSel.SetValue(atNames[rbRef[i]])
	1269	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
[855]	1270	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
	1271	refObj[i] = refSel
[852]	1272	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
[855]	1273	RefObjs.append(refObj)
[852]	1274
	1275	mainSizer = wx.BoxSizer(wx.VERTICAL)
	1276	mainSizer.Add(refAtmSizer)
	1277	mainSizer.Add(vecSizer)
	1278	return mainSizer
	1279
[836]	1280	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
	1281
	1282	def ChangeAngle(event):
	1283	Obj = event.GetEventObject()
[854]	1284	rbId,Seq = Indx[Obj.GetId()][:2]
[840]	1285	val = Seq[2]
[836]	1286	try:
	1287	val = float(Obj.GetValue())
[840]	1288	Seq[2] = val
[836]	1289	except ValueError:
	1290	pass
	1291	Obj.SetValue('%8.2f'%(val))
	1292	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
	1293
	1294	def OnRadBtn(event):
	1295	Obj = event.GetEventObject()
[848]	1296	Seq,iSeq,angId = Indx[Obj.GetId()]
	1297	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
[840]	1298	angSlide.SetValue(int(100*Seq[2]))
[836]	1299
	1300	seqSizer = wx.FlexGridSizer(0,4,2,2)
	1301	seqSizer.AddGrowableCol(3,0)
[840]	1302	iBeg,iFin,angle,iMove = Seq
	1303	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
	1304	if not iSeq:
	1305	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
[848]	1306	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
[840]	1307	else:
	1308	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
	1309	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
	1310	seqSizer.Add(radBt)
	1311	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
	1312	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
[848]	1313	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
[854]	1314	Indx[ang.GetId()] = [rbId,Seq,ang]
[840]	1315	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
	1316	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
	1317	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
	1318	atms = ''
	1319	for i in iMove:
	1320	atms += ' %s,'%(atNames[i])
	1321	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
	1322	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
[836]	1323	return seqSizer
	1324
	1325	def SlideSizer():
	1326
	1327	def OnSlider(event):
	1328	Obj = event.GetEventObject()
	1329	rbData = Indx[Obj.GetId()]
[848]	1330	iSeq,angId = rbData['SelSeq']
[836]	1331	val = float(Obj.GetValue())/100.
[840]	1332	rbData['rbSeq'][iSeq][2] = val
[848]	1333	Indx[angId][2].SetValue('%8.2f'%(val))
[836]	1334	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
	1335
	1336	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
	1337	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
[848]	1338	iSeq,angId = rbData['SelSeq']
[836]	1339	angSlide = wx.Slider(ResidueRBDisplay,-1,
[840]	1340	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
[836]	1341	style=wx.SL_HORIZONTAL)
	1342	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
	1343	Indx[angSlide.GetId()] = rbData
	1344	slideSizer.Add(angSlide,0)
[852]	1345	return slideSizer,angSlide
[836]	1346
[852]	1347	def FillRefChoice(rbId,rbData):
	1348	choiceIds = [i for i in range(len(rbData['atNames']))]
	1349	for seq in rbData['rbSeq']:
	1350	for i in seq[3]:
[854]	1351	try:
	1352	choiceIds.remove(i)
	1353	except ValueError:
	1354	pass
[852]	1355	rbRef = rbData['rbRef']
	1356	for i in range(3):
[854]	1357	try:
	1358	choiceIds.remove(rbRef[i])
	1359	except ValueError:
	1360	pass
[852]	1361	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
	1362	for i in range(3):
	1363	refChoice[rbId][i].append(rbRef[i])
	1364	refChoice[rbId][i].sort()
	1365
[823]	1366	ResidueRB.DestroyChildren()
	1367	ResidueRBDisplay = wx.Panel(ResidueRB)
	1368	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
[836]	1369	rbKeys = data['Residue'].keys()
	1370	rbKeys.remove('AtInfo')
	1371	rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
	1372	rbIds = dict(zip(rbNames,rbKeys))
	1373	rbNames.sort()
	1374	for name in rbNames:
	1375	rbId = rbIds[name]
	1376	rbData = data['Residue'][rbId]
[852]	1377	FillRefChoice(rbId,rbData)
[836]	1378	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
[852]	1379	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
[836]	1380	ResidueRBSizer.Add((5,5),0)
[837]	1381	if rbData['rbSeq']:
	1382	slideSizer,angSlide = SlideSizer()
[850]	1383	if len(rbData['rbSeq']):
	1384	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
	1385	'Sel Bond Angle Riding atoms'),
	1386	0,wx.ALIGN_CENTER_VERTICAL)
[836]	1387	for iSeq,Seq in enumerate(rbData['rbSeq']):
	1388	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
[837]	1389	if rbData['rbSeq']:
	1390	ResidueRBSizer.Add(slideSizer,)
[848]	1391	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,100*'-'))
	1392
[836]	1393	ResidueRBSizer.Add((5,25),)
[831]	1394	ResidueRBSizer.Layout()
[823]	1395	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
	1396	Size = ResidueRBSizer.GetMinSize()
	1397	Size[0] += 40
[852]	1398	Size[1] = max(Size[1],450) + 20
[823]	1399	ResidueRBDisplay.SetSize(Size)
	1400	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
[840]	1401	Size[1] = min(600,Size[1])
[823]	1402	G2frame.dataFrame.setSizePosLeft(Size)
	1403
	1404	def SetStatusLine(text):
	1405	Status.SetStatusText(text)
	1406
	1407	if G2frame.dataDisplay:
	1408	G2frame.dataDisplay.Destroy()
	1409	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RigidBodyMenu)
	1410	G2frame.dataFrame.SetLabel('Rigid bodies')
	1411	if not G2frame.dataFrame.GetStatusBar():
	1412	Status = G2frame.dataFrame.CreateStatusBar()
	1413	SetStatusLine('')
	1414
	1415	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RigidBodyMenu)
[831]	1416	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddRigidBody, id=G2gd.wxID_RIGIDBODYADD)
[840]	1417	G2frame.dataFrame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2gd.wxID_RIGIDBODYIMPORT)
	1418	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2gd.wxID_RESIDUETORSSEQ)
[823]	1419	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
[840]	1420	G2frame.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged)
[823]	1421
	1422	VectorRB = wx.ScrolledWindow(G2frame.dataDisplay)
	1423	G2frame.dataDisplay.AddPage(VectorRB,'Vector rigid bodies')
	1424	ResidueRB = wx.ScrolledWindow(G2frame.dataDisplay)
	1425	G2frame.dataDisplay.AddPage(ResidueRB,'Residue rigid bodies')
	1426	UpdateVectorRB()
	1427

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