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source: branch/2frame/GSASIIconstrGUI.py @ 2914

Last change on this file since 2914 was 2914, checked in by vondreele, 8 years ago
fix G2constrGUI; dataDisplay --> rbBook & fix a parent issue similarly in G2restrGUI dataDisplay --> restrBook G2ctrlGUI; missing G2obj import & fix a parent issue on a couple of dialogs put the wxID definitions into _initMenus - need to be sorted into each section remove the tree title - redundant info tree root text changed G2plot; change dataDisplay to restrBook for torsion & Ramachandran plots some dataDisplay --> phaseDisplay in various places
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 91.1 KB

Rev	Line
[904]	1	# -- coding: utf-8 --
	2	#GSASIIconstrGUI - constraint GUI routines
	3	########### SVN repository information ###################
[1077]	4	# $Date: 2017-07-07 17:32:09 +0000 (Fri, 07 Jul 2017) $
	5	# $Author: vondreele $
	6	# $Revision: 2914 $
	7	# $URL: branch/2frame/GSASIIconstrGUI.py $
	8	# $Id: GSASIIconstrGUI.py 2914 2017-07-07 17:32:09Z vondreele $
[904]	9	########### SVN repository information ###################
[923]	10	'''
	11	GSASIIconstrGUI: Constraint GUI routines
	12	------------------------------------------
	13
	14	Used to define constraints and rigid bodies.
	15
	16	'''
[904]	17	import sys
	18	import wx
	19	import wx.grid as wg
	20	import random as ran
	21	import numpy as np
	22	import numpy.ma as ma
[2506]	23	import numpy.linalg as nl
[904]	24	import os.path
	25	import GSASIIpath
[1077]	26	GSASIIpath.SetVersionNumber("$Revision: 2914 $")
[904]	27	import GSASIIElem as G2elem
	28	import GSASIIElemGUI as G2elemGUI
[927]	29	import GSASIIstrIO as G2stIO
[904]	30	import GSASIImapvars as G2mv
[1924]	31	import GSASIImath as G2mth
	32	import GSASIIlattice as G2lat
[2900]	33	import GSASIIdataGUI as G2gd
	34	import GSASIIctrlGUI as G2G
[904]	35	import GSASIIplot as G2plt
[1138]	36	import GSASIIobj as G2obj
[2512]	37	import GSASIIspc as G2spc
[904]	38	VERY_LIGHT_GREY = wx.Colour(235,235,235)
	39
	40	class MultiIntegerDialog(wx.Dialog):
[923]	41	'''Input a series of integers based on prompts
	42	'''
[904]	43	def __init__(self,parent,title,prompts,values):
	44	wx.Dialog.__init__(self,parent,-1,title,
	45	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
	46	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
	47	self.values = values
	48	self.prompts = prompts
	49	self.Draw()
	50
	51	def Draw(self):
	52
	53	def OnValItem(event):
[2431]	54	event.Skip()
[904]	55	Obj = event.GetEventObject()
	56	ind = Indx[Obj.GetId()]
	57	try:
	58	val = int(Obj.GetValue())
	59	if val <= 0:
	60	raise ValueError
	61	except ValueError:
	62	val = self.values[ind]
	63	self.values[ind] = val
	64	Obj.SetValue('%d'%(val))
	65
	66	self.panel.Destroy()
	67	self.panel = wx.Panel(self)
	68	mainSizer = wx.BoxSizer(wx.VERTICAL)
	69	Indx = {}
	70	for ival,[prompt,value] in enumerate(zip(self.prompts,self.values)):
	71	mainSizer.Add(wx.StaticText(self.panel,-1,prompt),0,wx.ALIGN_CENTER)
	72	valItem = wx.TextCtrl(self.panel,-1,value='%d'%(value),style=wx.TE_PROCESS_ENTER)
	73	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
	74	Indx[valItem.GetId()] = ival
	75	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
	76	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
	77	OkBtn = wx.Button(self.panel,-1,"Ok")
	78	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
	79	CancelBtn = wx.Button(self.panel,-1,'Cancel')
	80	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
	81	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
	82	btnSizer.Add((20,20),1)
	83	btnSizer.Add(OkBtn)
	84	btnSizer.Add(CancelBtn)
	85	btnSizer.Add((20,20),1)
	86	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
	87	self.panel.SetSizer(mainSizer)
	88	self.panel.Fit()
	89	self.Fit()
	90
	91	def GetValues(self):
	92	return self.values
	93
	94	def OnOk(self,event):
	95	parent = self.GetParent()
	96	parent.Raise()
	97	self.EndModal(wx.ID_OK)
	98
	99	def OnCancel(self,event):
	100	parent = self.GetParent()
	101	parent.Raise()
	102	self.EndModal(wx.ID_CANCEL)
[1138]	103
	104	class ConstraintDialog(wx.Dialog):
	105	'''Window to edit Constraint values
	106	'''
	107	def __init__(self,parent,title,text,data,separator='*',varname="",varyflag=False):
	108	wx.Dialog.__init__(self,parent,-1,'Edit '+title,
	109	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
	110	self.data = data[:]
	111	self.newvar = [varname,varyflag]
	112	panel = wx.Panel(self)
	113	mainSizer = wx.BoxSizer(wx.VERTICAL)
	114	topLabl = wx.StaticText(panel,-1,text)
	115	mainSizer.Add((10,10),1)
	116	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
	117	mainSizer.Add((10,10),1)
[1378]	118	dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2)
[1138]	119	self.OkBtn = wx.Button(panel,wx.ID_OK)
	120	for id in range(len(self.data)):
	121	lbl1 = lbl = str(self.data[id][1])
	122	if lbl[-1] != '=': lbl1 = lbl + ' ' + separator + ' '
	123	name = wx.StaticText(panel,wx.ID_ANY,lbl1,
	124	style=wx.ALIGN_RIGHT)
[1619]	125	scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0,
[1138]	126	typeHint=float,
	127	OKcontrol=self.DisableOK)
	128	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
	129	dataGridSizer.Add(scale,0,wx.RIGHT,3)
	130	if ':' in lbl:
	131	dataGridSizer.Add(
	132	wx.StaticText(panel,-1,G2obj.fmtVarDescr(lbl)),
	133	0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
	134	else:
	135	dataGridSizer.Add((-1,-1))
	136	if title == 'New Variable':
	137	name = wx.StaticText(panel,wx.ID_ANY,"New variable's\nname (optional)",
	138	style=wx.ALIGN_CENTER)
[1619]	139	scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0,
[1138]	140	typeHint=str,notBlank=False)
	141	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
	142	dataGridSizer.Add(scale,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
	143	self.refine = wx.CheckBox(panel,label='Refine?')
	144	self.refine.SetValue(self.newvar[1]==True)
	145	self.refine.Bind(wx.EVT_CHECKBOX, self.OnCheckBox)
	146	dataGridSizer.Add(self.refine,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
	147
	148	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
	149	self.OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
	150	self.OkBtn.SetDefault()
	151	cancelBtn = wx.Button(panel,wx.ID_CANCEL)
	152	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
	153	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
	154	btnSizer.Add((20,20),1)
	155	btnSizer.Add(self.OkBtn)
	156	btnSizer.Add((20,20),1)
	157	btnSizer.Add(cancelBtn)
	158	btnSizer.Add((20,20),1)
	159
	160	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
	161	panel.SetSizer(mainSizer)
	162	panel.Fit()
	163	self.Fit()
	164	self.CenterOnParent()
[904]	165
[1138]	166	def DisableOK(self,setting):
	167	if setting:
	168	self.OkBtn.Enable()
	169	else:
	170	self.OkBtn.Disable()
	171
	172	def OnCheckBox(self,event):
	173	self.newvar[1] = self.refine.GetValue()
	174
	175	def OnOk(self,event):
	176	parent = self.GetParent()
	177	parent.Raise()
	178	self.EndModal(wx.ID_OK)
	179
	180	def OnCancel(self,event):
	181	parent = self.GetParent()
	182	parent.Raise()
	183	self.EndModal(wx.ID_CANCEL)
	184
	185	def GetData(self):
	186	return self.data
	187
[904]	188	################################################################################
	189	##### Constraints
	190	################################################################################
	191
	192	def UpdateConstraints(G2frame,data):
	193	'''Called when Constraints tree item is selected.
	194	Displays the constraints in the data window
	195	'''
	196	if not data:
	197	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
	198	if 'Global' not in data: #patch
	199	data['Global'] = []
[1138]	200	# DEBUG code ########################################
	201	#import GSASIIconstrGUI
	202	#reload(GSASIIconstrGUI)
	203	#reload(G2obj)
	204	#reload(G2stIO)
	205	#import GSASIIstrMain
	206	#reload(GSASIIstrMain)
	207	#reload(G2mv)
	208	#reload(G2gd)
	209	###################################################
[1141]	210	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
[1359]	211	G2obj.IndexAllIds(Histograms,Phases)
[1138]	212	##################################################################################
	213	# patch: convert old-style (str) variables in constraints to G2VarObj objects
	214	for key,value in data.items():
[1147]	215	if key.startswith('_'): continue
[1138]	216	j = 0
	217	for cons in value:
	218	#print cons # DEBUG
	219	for i in range(len(cons[:-3])):
	220	if type(cons[i][1]) is str:
	221	cons[i][1] = G2obj.G2VarObj(cons[i][1])
	222	j += 1
	223	if j:
[1141]	224	print str(key) + ': '+str(j)+' variable(s) as strings converted to objects'
[1138]	225	##################################################################################
[2905]	226	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
	227	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
[904]	228	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
[927]	229	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
[2512]	230	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','waveType','Vol','isMag',]
[904]	231	globalList = rbDict.keys()
	232	globalList.sort()
[1050]	233	try:
	234	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
	235	except KeyError:
	236	G2frame.ErrorDialog('Constraint Error','You must run least squares at least once before setting constraints\n'+ \
	237	'We suggest you refine scale factor first')
	238	return
[1247]	239
	240	# create a list of the phase variables
[2481]	241	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
[904]	242	phaseList = []
	243	for item in phaseDict:
[2062]	244	if item.split(':')[2] not in badPhaseParms:
[904]	245	phaseList.append(item)
	246	phaseList.sort()
	247	phaseAtNames = {}
	248	phaseAtTypes = {}
	249	TypeList = []
	250	for item in phaseList:
	251	Split = item.split(':')
[2473]	252	if Split[2][:2] in ['AU','Af','dA','AM']:
[904]	253	Id = int(Split[0])
	254	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
	255	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
	256	if phaseAtTypes[item] not in TypeList:
	257	TypeList.append(phaseAtTypes[item])
	258	else:
	259	phaseAtNames[item] = ''
	260	phaseAtTypes[item] = ''
[1247]	261
	262	# create a list of the hist*phase variables; include wildcards here
[927]	263	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
[1141]	264	hapList = [i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)]
[904]	265	hapList.sort()
[1247]	266	wildList = [] # list of variables with "*" for histogram number
	267	for i in hapList:
	268	s = i.split(':')
	269	if s[1] == "": continue
	270	s[1] = '*'
	271	sj = ':'.join(s)
	272	if sj not in wildList: wildList.append(sj)
	273	#wildList.sort() # unneeded
	274	hapList += wildList
[927]	275	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
[904]	276	histList = []
	277	for item in histDict:
[1247]	278	if item.split(':')[2] not in ['Omega','Type','Chi','Phi',
	279	'Azimuth','Gonio. radius',
	280	'Lam1','Lam2','Back','Temperature','Pressure',
	281	'FreePrm1','FreePrm2','FreePrm3',
	282	]:
[904]	283	histList.append(item)
	284	histList.sort()
[1247]	285	wildList = []
	286	# for i in histList: # any reason to have this for hist constraints?
	287	# s = i.split(':')
	288	# if s[1] == "": continue
	289	# s[1] = '*'
	290	# sj = ':'.join(s)
	291	# if sj not in wildList: wildList.append(sj)
	292	# histList += wildList
[904]	293	Indx = {}
	294	G2frame.Page = [0,'phs']
	295
	296	def FindEquivVarb(name,nameList):
[1138]	297	'Creates a list of variables appropriate to constrain with name'
[904]	298	outList = []
[1247]	299	#phlist = []
[904]	300	items = name.split(':')
	301	namelist = [items[2],]
	302	if 'dA' in name:
	303	namelist = ['dAx','dAy','dAz']
	304	elif 'AU' in name:
	305	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
[2473]	306	elif 'AM' in name:
	307	namelist = ['AMx','AMy','AMz']
[2489]	308	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
[2488]	309	namelist = ['A0','A1','A2','A3','A4','A5']
[2489]	310	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
	311	namelist = ['D11','D22','D33','D12','D13','D23']
[2085]	312	elif 'Tm' in name:
	313	namelist = ['Tmin','Tmax']
[904]	314	elif 'RB' in name:
	315	rbfx = 'RB'+items[2][2]
	316	if 'T' in name and 'Tr' not in name:
	317	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
	318	if 'L' in name:
	319	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
	320	if 'S' in name:
	321	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
	322	if 'U' in name:
	323	namelist = [rbfx+'U',]
[1247]	324
[904]	325	for item in nameList:
	326	keys = item.split(':')
[1247]	327	#if keys[0] not in phlist:
	328	# phlist.append(keys[0])
	329	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
	330	keys[1] = '*'
	331	mitem = ':'.join(keys)
	332	if mitem == name: continue
	333	if mitem not in outList: outList.append(mitem)
	334	elif keys[2] in namelist and item != name:
[904]	335	outList.append(item)
	336	return outList
	337
	338	def SelectVarbs(page,FrstVarb,varList,legend,constType):
[1138]	339	'''Select variables used in constraints after one variable has
	340	been selected. This routine determines the appropriate variables to be
	341	used based on the one that has been selected and asks for more to be added.
	342
	343	It then creates the constraint and adds it to the constraints list.
	344
	345	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
	346	OnAddHold)
	347
	348	:param list page: defines calling page -- type of variables to be used
	349	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
	350	:param list varList: list of other appropriate variables to select from
	351	:param str legend: header for selection dialog
	352	:param str constType: type of constraint to be generated
	353	:returns: a constraint, as defined in
	354	:ref:`GSASIIobj <Constraint_definitions_table>`
[904]	355	'''
[1209]	356	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
[1138]	357	meaning = G2obj.getDescr(FrstVarb.name)
	358	if not meaning:
	359	meaning = "(no definition found!)"
	360	l = str(FrstVarb).split(':')
	361	# make lists of phases & histograms to iterate over
	362	phaselist = [l[0]]
	363	if l[0]:
	364	phaselbl = ['phase #'+l[0]]
	365	if len(Phases) > 1:
	366	phaselist += ['all']
	367	phaselbl += ['all phases']
	368	else:
	369	phaselbl = ['']
	370	histlist = [l[1]]
[1247]	371	if l[1] == '*':
	372	pass
	373	elif l[1]:
[1138]	374	histlbl = ['histogram #'+l[1]]
	375	if len(Histograms) > 1:
	376	histlist += ['all']
	377	histlbl += ['all histograms']
	378	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
	379	i = 0
	380	for hist in Histograms:
	381	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
	382	if i > 1:
	383	histlist += ['all='+typ]
	384	histlbl += ['all '+typ+' histograms']
	385	else:
	386	histlbl = ['']
	387	# make a list of equivalent parameter names
	388	nameList = [FrstVarb.name]
	389	for var in varList:
	390	nam = var.split(":")[2]
	391	if nam not in nameList: nameList += [nam]
	392	# add "wild-card" names to the list of variables
[1247]	393	if l[1] == '*':
	394	pass
	395	elif page[1] == 'phs':
[1138]	396	if 'RB' in FrstVarb.name:
	397	pass
	398	elif FrstVarb.atom is None:
	399	for nam in nameList:
	400	for ph,plbl in zip(phaselist,phaselbl):
	401	if plbl: plbl = 'For ' + plbl
	402	var = ph+"::"+nam
	403	if var == str(FrstVarb) or var in varList: continue
	404	varList += [var]
[1209]	405	choices.append([var,plbl,meaning])
[1138]	406	else:
	407	for nam in nameList:
	408	for ph,plbl in zip(phaselist,phaselbl):
	409	if plbl: plbl = ' in ' + plbl
	410	for atype in ['']+TypeList:
	411	if atype:
	412	albl = "For "+atype+" atoms"
	413	akey = "all="+atype
	414	else:
	415	albl = "For all atoms"
	416	akey = "all"
	417	var = ph+"::"+nam+":"+akey
	418	if var == str(FrstVarb) or var in varList: continue
	419	varList += [var]
[1209]	420	choices.append([var,albl+plbl,meaning])
[1138]	421	elif page[1] == 'hap':
[1390]	422	if FrstVarb.name == "Scale":
	423	meaning = "Phase fraction"
[1138]	424	for nam in nameList:
	425	for ph,plbl in zip(phaselist,phaselbl):
	426	if plbl: plbl = 'For ' + plbl
	427	for hst,hlbl in zip(histlist,histlbl):
	428	if hlbl:
	429	if plbl:
	430	hlbl = ' in ' + hlbl
	431	else:
	432	hlbl = 'For ' + hlbl
	433	var = ph+":"+hst+":"+nam
	434	if var == str(FrstVarb) or var in varList: continue
	435	varList += [var]
[1209]	436	choices.append([var,plbl+hlbl,meaning])
[1138]	437	elif page[1] == 'hst':
[1390]	438	if FrstVarb.name == "Scale":
	439	meaning = "Scale factor"
[1138]	440	for nam in nameList:
	441	for hst,hlbl in zip(histlist,histlbl):
	442	if hlbl:
	443	hlbl = 'For ' + hlbl
	444	var = ":"+hst+":"+nam
	445	if var == str(FrstVarb) or var in varList: continue
	446	varList += [var]
[1209]	447	choices.append([var,hlbl,meaning])
[1138]	448	elif page[1] == 'glb':
	449	pass
[904]	450	else:
[1138]	451	raise Exception, 'Unknown constraint page '+ page[1]
[1209]	452	if len(choices):
	453	l1 = l2 = 1
	454	for i1,i2,i3 in choices:
	455	l1 = max(l1,len(i1))
	456	l2 = max(l2,len(i2))
	457	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
[2544]	458	atchoice = [fmt.format(*i1) for i1 in choices]
[1770]	459	dlg = G2G.G2MultiChoiceDialog(
[2908]	460	G2frame,legend,
[1209]	461	'Constrain '+str(FrstVarb)+' with...',atchoice,
	462	toggle=False,size=(625,400),monoFont=True)
[1138]	463	dlg.CenterOnParent()
	464	res = dlg.ShowModal()
	465	Selections = dlg.GetSelections()[:]
	466	dlg.Destroy()
	467	if res != wx.ID_OK: return []
	468	if len(Selections) == 0:
	469	dlg = wx.MessageDialog(
[2908]	470	G2frame,
[1138]	471	'No variables were selected to include with '+str(FrstVarb),
	472	'No variables')
	473	dlg.CenterOnParent()
	474	dlg.ShowModal()
	475	dlg.Destroy()
	476	return []
	477	else:
	478	dlg = wx.MessageDialog(
[2908]	479	G2frame,
[1138]	480	'There are no appropriate variables to include with '+str(FrstVarb),
	481	'No variables')
	482	dlg.CenterOnParent()
	483	dlg.ShowModal()
	484	dlg.Destroy()
	485	return []
	486	# now process the variables provided by the user
	487	varbs = [str(FrstVarb),] # list of selected variables
	488	for sel in Selections:
	489	var = varList[sel]
	490	# phase(s) included
	491	l = var.split(':')
	492	if l[0] == "all":
	493	phlist = [str(Phases[phase]['pId']) for phase in Phases]
	494	else:
	495	phlist = [l[0]]
	496	# histogram(s) included
	497	if l[1] == "all":
	498	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
	499	elif '=' in l[1]:
	500	htyp = l[1].split('=')[1]
	501	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
	502	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
	503	else:
	504	hstlist = [l[1]]
	505	if len(l) == 3:
	506	for ph in phlist:
	507	for hst in hstlist:
	508	var = ph + ":" + hst + ":" + l[2]
	509	if var in varbs: continue
	510	varbs.append(var)
[1214]	511	else: # constraints with atoms or rigid bodies
	512	if len(l) == 5: # rigid body parameter
	513	var = ':'.join(l)
	514	if var in varbs: continue
	515	varbs.append(var)
	516	elif l[3] == "all":
[1138]	517	for ph in phlist:
	518	key = G2obj.LookupPhaseName(l[0])[0]
	519	for hst in hstlist: # should be blank
	520	for iatm,at in enumerate(Phases[key]['Atoms']):
	521	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
	522	if var in varbs: continue
	523	varbs.append(var)
	524	elif '=' in l[3]:
	525	for ph in phlist:
	526	key = G2obj.LookupPhaseName(l[0])[0]
	527	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
	528	for hst in hstlist: # should be blank
	529	atyp = l[3].split('=')[1]
	530	for iatm,at in enumerate(Phases[key]['Atoms']):
	531	if at[ct] != atyp: continue
	532	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
	533	if var in varbs: continue
	534	varbs.append(var)
[904]	535	else:
[1138]	536	for ph in phlist:
	537	key = G2obj.LookupPhaseName(l[0])[0]
	538	for hst in hstlist: # should be blank
	539	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
	540	if var in varbs: continue
	541	varbs.append(var)
	542	if len(varbs) >= 1 or 'constraint' in constType:
	543	constr = [[1.0,FrstVarb]]
	544	for item in varbs[1:]:
	545	constr += [[1.0,G2obj.G2VarObj(item)]]
[904]	546	if 'equivalence' in constType:
[1138]	547	return [constr+[None,None,'e']]
[904]	548	elif 'function' in constType:
[1138]	549	return [constr+[None,False,'f']]
	550	elif 'constraint' in constType:
	551	return [constr+[1.0,None,'c']]
	552	else:
	553	raise Exception,'Unknown constraint type: '+str(constType)
	554	else:
	555	dlg = wx.MessageDialog(
[2908]	556	G2frame,
[1138]	557	'There are no selected variables to include with '+str(FrstVarb),
	558	'No variables')
	559	dlg.CenterOnParent()
	560	dlg.ShowModal()
	561	dlg.Destroy()
[904]	562	return []
	563
	564	def CheckAddedConstraint(newcons):
	565	'''Check a new constraint that has just been input.
	566	If there is an error display a message and give the user a
	567	choice to keep or discard the last entry (why keep? -- they
	568	may want to delete something else or edit multipliers).
	569	Since the varylist is not available, no warning messages
	570	should be generated.
[1138]	571
	572	:returns: True if constraint should be added
[904]	573	'''
	574	allcons = []
[1160]	575	for key in data:
	576	if key.startswith('_'): continue
[904]	577	allcons += data[key]
	578	allcons += newcons
	579	if not len(allcons): return True
	580	G2mv.InitVars()
[927]	581	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
[904]	582	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
	583	if errmsg:
	584	res = G2frame.ErrorDialog('Constraint Error',
	585	'Error with newly added constraint:\n'+errmsg+
[2908]	586	'\n\nDiscard newly added constraint?',parent=G2frame,
[904]	587	wtype=wx.YES_NO)
	588	return res != wx.ID_YES
	589	elif warnmsg:
	590	print 'Unexpected contraint warning:\n',warnmsg
	591	return True
	592
	593	def CheckChangedConstraint():
	594	'''Check all constraints after an edit has been made.
	595	If there is an error display a message and give the user a
	596	choice to keep or discard the last edit.
	597	Since the varylist is not available, no warning messages
	598	should be generated.
[1138]	599
	600	:returns: True if the edit should be retained
[904]	601	'''
	602	allcons = []
[1160]	603	for key in data:
	604	if key.startswith('_'): continue
[904]	605	allcons += data[key]
	606	if not len(allcons): return True
	607	G2mv.InitVars()
[927]	608	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
[904]	609	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
	610	if errmsg:
	611	res = G2frame.ErrorDialog('Constraint Error',
	612	'Error after editing constraint:\n'+errmsg+
[2908]	613	'\n\nDiscard last constraint edit?',parent=G2frame,
[904]	614	wtype=wx.YES_NO)
	615	return res != wx.ID_YES
	616	elif warnmsg:
	617	print 'Unexpected contraint warning:\n',warnmsg
	618	return True
	619
[1138]	620	def PageSelection(page):
	621	'Decode page reference'
	622	if page[1] == "phs":
	623	vartype = "phase"
	624	varList = phaseList
	625	constrDictEnt = 'Phase'
	626	elif page[1] == "hap":
	627	vartype = "Histogram*Phase"
	628	varList = hapList
	629	constrDictEnt = 'HAP'
	630	elif page[1] == "hst":
	631	vartype = "Histogram"
	632	varList = histList
	633	constrDictEnt = 'Hist'
	634	elif page[1] == "glb":
	635	vartype = "Global"
	636	varList = globalList
	637	constrDictEnt = 'Global'
	638	else:
	639	raise Exception,'Should not happen!'
	640	return vartype,varList,constrDictEnt
	641
[904]	642	def OnAddHold(event):
[1138]	643	'''Create a new Hold constraint
	644
	645	Hold constraints allows the user to select one variable (the list of available
	646	variables depends on which tab is currently active).
	647	'''
[904]	648	page = G2frame.Page
[1138]	649	vartype,varList,constrDictEnt = PageSelection(page)
	650	title1 = "Hold "+vartype+" variable"
	651	if not varList:
	652	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
[2908]	653	parent=G2frame)
[1138]	654	return
[1209]	655	l2 = l1 = 1
	656	for i in varList:
	657	l1 = max(l1,len(i))
	658	loc,desc = G2obj.VarDescr(i)
	659	l2 = max(l2,len(loc))
	660	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
	661	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
	662	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
[1138]	663	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
[2908]	664	dlg = G2G.G2MultiChoiceDialog(G2frame,
[1209]	665	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
[1138]	666	dlg.CenterOnParent()
[904]	667	if dlg.ShowModal() == wx.ID_OK:
[1138]	668	for sel in dlg.GetSelections():
	669	Varb = varList[sel]
	670	VarObj = G2obj.G2VarObj(Varb)
	671	newcons = [[[0.0,VarObj],None,None,'h']]
	672	if CheckAddedConstraint(newcons):
	673	data[constrDictEnt] += newcons
[904]	674	dlg.Destroy()
[2434]	675	wx.CallAfter(OnPageChanged,None)
[904]	676
	677	def OnAddEquivalence(event):
	678	'''add an Equivalence constraint'''
	679	page = G2frame.Page
[1138]	680	vartype,varList,constrDictEnt = PageSelection(page)
	681	title1 = "Setup equivalent "+vartype+" variables"
	682	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
	683	if not varList:
	684	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
[2908]	685	parent=G2frame)
[1138]	686	return
[2544]	687	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
[1209]	688	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
[1898]	689
	690	def OnAddAtomEquiv(event):
	691	''' Add equivalences between all parameters on atoms '''
	692	page = G2frame.Page
	693	vartype,varList,constrDictEnt = PageSelection(page)
	694	title1 = "Setup equivalent atom variables"
	695	title2 = "Select additional atoms(s) to be equivalent with "
	696	if not varList:
	697	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
[2908]	698	parent=G2frame)
[1898]	699	return
[2544]	700	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
[1898]	701	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
[1915]	702
	703	def OnAddRiding(event):
	704	''' Add riding equivalences between all parameters on atoms '''
	705	page = G2frame.Page
	706	vartype,varList,constrDictEnt = PageSelection(page)
	707	title1 = "Setup riding atoms "
	708	title2 = "Select additional atoms(s) to ride on "
	709	if not varList:
	710	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
[2908]	711	parent=G2frame)
[1915]	712	return
[2544]	713	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
[1915]	714	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
[904]	715
	716	def OnAddFunction(event):
	717	'''add a Function (new variable) constraint'''
	718	page = G2frame.Page
[1138]	719	vartype,varList,constrDictEnt = PageSelection(page)
	720	title1 = "Setup new variable based on "+vartype+" variables"
	721	title2 = "Include additional "+vartype+" variable(s) to be included with "
	722	if not varList:
	723	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
[2908]	724	parent=G2frame)
[1138]	725	return
[2544]	726	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
[1209]	727	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
[904]	728
	729	def OnAddConstraint(event):
	730	'''add a constraint equation to the constraints list'''
	731	page = G2frame.Page
[1138]	732	vartype,varList,constrDictEnt = PageSelection(page)
	733	title1 = "Setup constraint on "+vartype+" variables"
	734	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
	735	if not varList:
	736	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
[2908]	737	parent=G2frame)
[1138]	738	return
[2544]	739	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
[1209]	740	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
[1138]	741
[1209]	742	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
[1138]	743	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
	744	and OnAddConstraint. Then create and check the constraint.
	745	'''
[1209]	746	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
	747	l2 = l1 = 1
	748	for i in varList:
	749	l1 = max(l1,len(i))
	750	loc,desc = G2obj.VarDescr(i)
	751	l2 = max(l2,len(loc))
	752	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
	753	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
[2908]	754	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
[2707]	755	title1,varListlbl,monoFont=True,size=(625,400))
[1138]	756	dlg.CenterOnParent()
[904]	757	if dlg.ShowModal() == wx.ID_OK:
	758	sel = dlg.GetSelection()
[1138]	759	FrstVarb = varList[sel]
	760	VarObj = G2obj.G2VarObj(FrstVarb)
	761	moreVarb = FindEquivVarb(FrstVarb,varList)
	762	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
[904]	763	if len(newcons) > 0:
	764	if CheckAddedConstraint(newcons):
[1138]	765	data[constrDictEnt] += newcons
[904]	766	dlg.Destroy()
[2434]	767	wx.CallAfter(OnPageChanged,None)
[904]	768
[1924]	769	def FindNeighbors(phase,FrstName,AtNames):
	770	General = phase['General']
	771	cx,ct,cs,cia = General['AtomPtrs']
	772	Atoms = phase['Atoms']
	773	atNames = [atom[ct-1] for atom in Atoms]
	774	Cell = General['Cell'][1:7]
	775	Amat,Bmat = G2lat.cell2AB(Cell)
	776	atTypes = General['AtomTypes']
	777	Radii = np.array(General['BondRadii'])
	778	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
	779	Orig = atNames.index(FrstName.split()[1])
	780	OType = Atoms[Orig][ct]
	781	XYZ = G2mth.getAtomXYZ(Atoms,cx)
	782	Neigh = []
	783	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
	784	dist = np.sqrt(np.sum(Dx**2,axis=1))
[1925]	785	sumR = AtInfo[OType]+0.5 #H-atoms only!
[1924]	786	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
	787	for j in IndB[0]:
	788	if j != Orig:
	789	Neigh.append(AtNames[j])
	790	return Neigh
	791
[1898]	792	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
	793	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
[1924]	794	check the constraints. Riding for H atoms only.
[1898]	795	'''
	796	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
	797	for item in varList:
	798	atName = G2obj.VarDescr(item)[0]
	799	if atName in Atoms:
	800	Atoms[atName].append(item)
	801	AtNames = Atoms.keys()
	802	AtNames.sort()
[2908]	803	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
[2707]	804	title1,AtNames,monoFont=True,size=(625,400))
[1898]	805	dlg.CenterOnParent()
	806	FrstAtom = ''
	807	if dlg.ShowModal() == wx.ID_OK:
	808	sel = dlg.GetSelection()
	809	FrstAtom = AtNames[sel]
[1924]	810	if 'riding' in constType:
	811	phaseName = (FrstAtom.split(' in ')[1]).strip()
	812	phase = Phases[phaseName]
	813	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
	814	else:
	815	AtNames.remove(FrstAtom)
[1898]	816	dlg.Destroy()
	817	if FrstAtom == '':
	818	print 'no atom selected'
	819	return
	820	dlg = G2G.G2MultiChoiceDialog(
[2908]	821	G2frame,title2+FrstAtom,
[1898]	822	'Constrain '+str(FrstAtom)+' with...',AtNames,
	823	toggle=False,size=(625,400),monoFont=True)
	824	if dlg.ShowModal() == wx.ID_OK:
	825	Selections = dlg.GetSelections()[:]
[1915]	826	else:
	827	print 'no target atom selected'
	828	dlg.Destroy()
	829	return
[1898]	830	dlg.Destroy()
	831	for name in Atoms[FrstAtom]:
	832	newcons = []
[1924]	833	constr = []
	834	if 'riding' in constType:
[1943]	835	if 'AUiso' in name:
	836	constr = [[1.0,G2obj.G2VarObj(name)]]
	837	elif 'AU11' in name:
	838	pass
[1924]	839	elif 'AU' not in name:
	840	constr = [[1.0,G2obj.G2VarObj(name)]]
	841	else:
	842	constr = [[1.0,G2obj.G2VarObj(name)]]
[2482]	843	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
[1898]	844	for sel in Selections:
[2482]	845	name2 = Atoms[AtNames[sel]][0]
	846	pid = name2.split(':',1)[0] #get phase id for 2nd atom
	847	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
[1924]	848	if 'riding' in constType:
[2482]	849	pref = pid+pref
[1943]	850	if 'AUiso' in pref:
	851	parts = pref.split('AUiso')
[1924]	852	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
	853	elif 'AU' not in pref:
	854	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
	855	else:
[2482]	856	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
[1924]	857	if not constr:
	858	continue
[1915]	859	if 'frac' in pref and 'riding' not in constType:
[1898]	860	newcons = [constr+[1.0,None,'c']]
	861	else:
	862	newcons = [constr+[None,None,'e']]
	863	if len(newcons) > 0:
	864	if CheckAddedConstraint(newcons):
	865	data[constrDictEnt] += newcons
[2434]	866	wx.CallAfter(OnPageChanged,None)
[1898]	867
[1138]	868	def MakeConstraintsSizer(name,pageDisplay):
	869	'''Creates a sizer displaying all of the constraints entered of
	870	the specified type.
	871
	872	:param str name: the type of constraints to be displayed ('HAP',
	873	'Hist', 'Phase', or 'Global')
	874	:param wx.Panel pageDisplay: parent panel for sizer
	875	:returns: wx.Sizer created by method
[904]	876	'''
[2707]	877	#TODO: show symmetry generated constraints - no clue how to do this.
[1378]	878	constSizer = wx.FlexGridSizer(0,6,0,0)
[904]	879	maxlen = 70 # characters before wrapping a constraint
	880	for Id,item in enumerate(data[name]):
[1160]	881	refineflag = False
[1138]	882	helptext = ""
[904]	883	eqString = ['',]
[1138]	884	if item[-1] == 'h': # Hold on variable
	885	constSizer.Add((-1,-1),0) # blank space for edit button
	886	typeString = 'FIXED'
	887	var = str(item[0][1])
	888	varMean = G2obj.fmtVarDescr(var)
	889	eqString[-1] = var +' '
	890	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
	891	elif isinstance(item[-1],str): # not true on original-style (2011?) constraints
[904]	892	constEdit = wx.Button(pageDisplay,-1,'Edit',style=wx.BU_EXACTFIT)
	893	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
[1138]	894	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
[904]	895	Indx[constEdit.GetId()] = [Id,name]
	896	if item[-1] == 'f':
[1160]	897	helptext = "A new variable"
	898	if item[-3]:
	899	helptext += " named "+str(item[-3])
	900	helptext += " is created from a linear combination of the following variables:\n"
[904]	901	for term in item[:-3]:
[1138]	902	var = str(term[1])
[904]	903	if len(eqString[-1]) > maxlen:
	904	eqString.append(' ')
	905	m = term[0]
	906	if eqString[-1] != '':
	907	if m >= 0:
	908	eqString[-1] += ' + '
	909	else:
	910	eqString[-1] += ' - '
	911	m = abs(m)
[1138]	912	eqString[-1] += '%.3f*%s '%(m,var)
	913	varMean = G2obj.fmtVarDescr(var)
	914	helptext += "\n" + var + " ("+ varMean + ")"
[1147]	915	if '_Explain' in data:
	916	if data['_Explain'].get(item[-3]):
	917	helptext += '\n\n'
	918	helptext += data['_Explain'][item[-3]]
[1160]	919	# typeString = 'NEWVAR'
	920	# if item[-3]:
	921	# eqString[-1] += ' = '+item[-3]
	922	# else:
	923	# eqString[-1] += ' = New Variable'
[1147]	924	if item[-3]:
[1160]	925	typeString = item[-3] + ' = '
[1147]	926	else:
[1160]	927	typeString = 'New Variable = '
	928	#print 'refine',item[-2]
	929	refineflag = True
[904]	930	elif item[-1] == 'c':
[1138]	931	helptext = "The following variables constrained to equal a constant:"
[904]	932	for term in item[:-3]:
[1138]	933	var = str(term[1])
[904]	934	if len(eqString[-1]) > maxlen:
	935	eqString.append(' ')
	936	if eqString[-1] != '':
	937	if term[0] > 0:
	938	eqString[-1] += ' + '
	939	else:
	940	eqString[-1] += ' - '
[1138]	941	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
	942	varMean = G2obj.fmtVarDescr(var)
	943	helptext += "\n" + var + " ("+ varMean + ")"
	944	typeString = 'CONST'
[1160]	945	eqString[-1] += ' = '+str(item[-3])
[904]	946	elif item[-1] == 'e':
[1138]	947	helptext = "The following variables are set to be equivalent, noting multipliers:"
[904]	948	for term in item[:-3]:
[1138]	949	var = str(term[1])
[904]	950	if term[0] == 0: term[0] = 1.0
	951	if len(eqString[-1]) > maxlen:
	952	eqString.append(' ')
	953	if eqString[-1] == '':
[1138]	954	eqString[-1] += var+' '
[904]	955	first = term[0]
	956	else:
[1138]	957	eqString[-1] += ' = %.3f*%s '%(first/term[0],var)
	958	varMean = G2obj.fmtVarDescr(var)
	959	helptext += "\n" + var + " ("+ varMean + ")"
	960	typeString = 'EQUIV'
[904]	961	else:
	962	print 'Unexpected constraint',item
[1138]	963
[904]	964	else:
	965	print 'Removing old-style constraints'
	966	data[name] = []
	967	return constSizer
	968	constDel = wx.Button(pageDisplay,-1,'Delete',style=wx.BU_EXACTFIT)
	969	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
	970	Indx[constDel.GetId()] = [Id,name]
[1138]	971	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
	972	if helptext:
[1657]	973	ch = G2G.HelpButton(pageDisplay,helptext)
[1138]	974	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
	975	else:
[1160]	976	constSizer.Add((-1,-1))
	977	if refineflag:
[1619]	978	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
[1160]	979	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
	980	else:
[1138]	981	constSizer.Add((-1,-1))
[1160]	982	constSizer.Add(wx.StaticText(pageDisplay,-1,typeString),
	983	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
[1138]	984	if len(eqString) > 1:
	985	Eq = wx.BoxSizer(wx.VERTICAL)
	986	for s in eqString:
	987	Eq.Add(wx.StaticText(pageDisplay,-1,s),0,wx.ALIGN_CENTER_VERTICAL)
	988	else:
	989	Eq = wx.StaticText(pageDisplay,-1,eqString[0])
	990	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
[904]	991	return constSizer
	992
	993	def OnConstDel(event):
[1138]	994	'Delete a constraint'
[904]	995	Obj = event.GetEventObject()
	996	Id,name = Indx[Obj.GetId()]
	997	del(data[name][Id])
[2434]	998	wx.CallAfter(OnPageChanged,None)
[904]	999
	1000	def OnConstEdit(event):
[1138]	1001	'''Called to edit an individual contraint in response to a
	1002	click on its Edit button
	1003	'''
[904]	1004	Obj = event.GetEventObject()
	1005	Id,name = Indx[Obj.GetId()]
	1006	if data[name][Id][-1] == 'f':
[1138]	1007	items = data[name][Id][:-3]
[904]	1008	constType = 'New Variable'
[1138]	1009	if data[name][Id][-3]:
	1010	varname = data[name][Id][-3]
	1011	else:
	1012	varname = ""
[904]	1013	lbl = 'Enter value for each term in constraint; sum = new variable'
[2908]	1014	dlg = ConstraintDialog(G2frame,constType,lbl,items,
[1138]	1015	varname=varname,varyflag=data[name][Id][-2])
[904]	1016	elif data[name][Id][-1] == 'c':
	1017	items = data[name][Id][:-3]+[
[1138]	1018	[data[name][Id][-3],'fixed value =']]
[904]	1019	constType = 'Constraint'
	1020	lbl = 'Edit value for each term in constant constraint sum'
[2908]	1021	dlg = ConstraintDialog(G2frame,constType,lbl,items)
[904]	1022	elif data[name][Id][-1] == 'e':
[1138]	1023	items = data[name][Id][:-3]
[904]	1024	constType = 'Equivalence'
	1025	lbl = 'The following terms are set to be equal:'
[2908]	1026	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
[904]	1027	else:
	1028	return
	1029	try:
[1138]	1030	prev = data[name][Id][:]
[904]	1031	if dlg.ShowModal() == wx.ID_OK:
	1032	result = dlg.GetData()
[1138]	1033	for i in range(len(data[name][Id][:-3])):
[1160]	1034	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
	1035	data[name][Id][i] = list(data[name][Id][i])
[1138]	1036	data[name][Id][i][0] = result[i][0]
[904]	1037	if data[name][Id][-1] == 'c':
[1138]	1038	data[name][Id][-3] = str(result[-1][0])
	1039	elif data[name][Id][-1] == 'f':
	1040	# process the variable name to put in global form (::var)
	1041	varname = str(dlg.newvar[0]).strip().replace(' ','_')
	1042	if varname.startswith('::'):
	1043	varname = varname[2:]
	1044	varname = varname.replace(':',';')
	1045	if varname:
[1160]	1046	data[name][Id][-3] = varname
[1138]	1047	else:
	1048	data[name][Id][-3] = ''
	1049	data[name][Id][-2] = dlg.newvar[1]
[904]	1050	if not CheckChangedConstraint():
	1051	data[name][Id] = prev
	1052	except:
	1053	import traceback
	1054	print traceback.format_exc()
	1055	finally:
[2434]	1056	dlg.Destroy()
	1057	wx.CallAfter(OnPageChanged,None)
[1138]	1058
	1059	def UpdateConstraintPanel(panel,typ):
	1060	'''Update the contents of the selected Constraint
	1061	notebook tab. Called in :func:`OnPageChanged`
	1062	'''
[2913]	1063	if panel.GetSizer(): panel.GetSizer().Clear(True)
[1138]	1064	Siz = wx.BoxSizer(wx.VERTICAL)
	1065	Siz.Add((5,5),0)
[2888]	1066	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
[1138]	1067	panel.SetSizer(Siz,True)
[1416]	1068	Size = Siz.GetMinSize()
	1069	Size[0] += 40
[1417]	1070	Size[1] = max(Size[1],450) + 20
[1416]	1071	panel.SetSize(Size)
	1072	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
[2888]	1073	panel.Show()
[904]	1074
	1075	def OnPageChanged(event):
[1138]	1076	'''Called when a tab is pressed or when a "select tab" menu button is
	1077	used (see RaisePage), or to refresh the current tab contents (event=None)
	1078	'''
[904]	1079	if event: #page change event!
	1080	page = event.GetSelection()
[1138]	1081	else: # called directly, get current page
[2888]	1082	page = G2frame.constr.GetSelection()
[2908]	1083	#G2frame.constr.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
[2888]	1084	G2frame.constr.ChangeSelection(page)
	1085	text = G2frame.constr.GetPageText(page)
[2908]	1086	G2frame.dataWindow.ConstraintEdit.Enable(G2gd.wxID_EQUIVALANCEATOMS,False)
	1087	# G2frame.dataWindow.ConstraintEdit.Enable(G2gd.wxID_ADDRIDING,False)
[2512]	1088	if text == 'Histogram/Phase':
[904]	1089	G2frame.Page = [page,'hap']
[1138]	1090	UpdateConstraintPanel(HAPConstr,'HAP')
[2512]	1091	elif text == 'Histogram':
[904]	1092	G2frame.Page = [page,'hst']
[1138]	1093	UpdateConstraintPanel(HistConstr,'Hist')
[2512]	1094	elif text == 'Phase':
[904]	1095	G2frame.Page = [page,'phs']
[2908]	1096	G2frame.dataWindow.ConstraintEdit.Enable(G2gd.wxID_EQUIVALANCEATOMS,True)
	1097	# G2frame.dataWindow.ConstraintEdit.Enable(G2gd.wxID_ADDRIDING,True)
[2496]	1098	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
	1099	if GSASIIpath.GetConfigValue('debug'):
	1100	print 'wx error: PhaseConstr not cleanly deleted after Refine'
	1101	return
	1102	UpdateConstraintPanel(PhaseConstr,'Phase')
[2512]	1103	elif text == 'Global':
[904]	1104	G2frame.Page = [page,'glb']
[1138]	1105	UpdateConstraintPanel(GlobalConstr,'Global')
[904]	1106
[1138]	1107	def RaisePage(event):
	1108	'Respond to a "select tab" menu button'
	1109	try:
	1110	i = (G2gd.wxID_CONSPHASE,
	1111	G2gd.wxID_CONSHAP,
	1112	G2gd.wxID_CONSHIST,
	1113	G2gd.wxID_CONSGLOBAL).index(event.GetId())
[2888]	1114	G2frame.constr.SetSelection(i)
[2434]	1115	wx.CallAfter(OnPageChanged,None)
[1138]	1116	except ValueError:
	1117	print('Unexpected event in RaisePage')
	1118
[904]	1119	def SetStatusLine(text):
[2888]	1120	G2frame.GetStatusBar().SetStatusText(text)
[904]	1121
[2888]	1122	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
[2909]	1123	#G2frame.SetLabel(G2frame.GetLabel().split('\|\|')[0]+' \|\| '+'Constraints')
	1124	G2frame.SetTitle('Constraints')
[904]	1125	SetStatusLine('')
	1126
[2888]	1127	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2gd.wxID_CONSTRAINTADD)
	1128	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2gd.wxID_FUNCTADD)
	1129	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2gd.wxID_EQUIVADD)
	1130	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2gd.wxID_HOLDADD)
	1131	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2gd.wxID_EQUIVALANCEATOMS)
[2911]	1132	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2gd.wxID_ADDRIDING)
[1138]	1133	# tab commands
	1134	for id in (G2gd.wxID_CONSPHASE,
	1135	G2gd.wxID_CONSHAP,
	1136	G2gd.wxID_CONSHIST,
	1137	G2gd.wxID_CONSGLOBAL):
[2911]	1138	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
[1138]	1139
[2908]	1140	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
	1141	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
	1142	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
[1138]	1143	# note that order of pages is hard-coded in RaisePage
[2888]	1144	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
	1145	G2frame.constr.AddPage(PhaseConstr,'Phase')
	1146	HAPConstr = wx.ScrolledWindow(G2frame.constr)
	1147	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
	1148	HistConstr = wx.ScrolledWindow(G2frame.constr)
	1149	G2frame.constr.AddPage(HistConstr,'Histogram')
	1150	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
	1151	G2frame.constr.AddPage(GlobalConstr,'Global')
[2434]	1152	wx.CallAfter(OnPageChanged,None)
[2888]	1153	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
[904]	1154	# validate all the constrants -- should not see any errors here normally
	1155	allcons = []
[1160]	1156	for key in data:
	1157	if key.startswith('_'): continue
[904]	1158	allcons += data[key]
	1159	if not len(allcons): return
	1160	G2mv.InitVars()
[929]	1161	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
[904]	1162	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
	1163	if errmsg:
	1164	G2frame.ErrorDialog('Constraint Error','Error in constraints:\n'+errmsg,
[2908]	1165	parent=G2frame)
[904]	1166	elif warnmsg:
	1167	print 'Unexpected contraint warning:\n',warnmsg
[2491]	1168
	1169	################################################################################
	1170	#### Make nuclear-magnetic phase constraints - called by OnTransform in G2phsGUI
	1171	################################################################################
[904]	1172
[2512]	1173	def MagConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
[2506]	1174	'''Add constraints for new magnetic phase created via transformation of old
	1175	nuclear one
[2512]	1176	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
[2506]	1177	'''
[2520]	1178
	1179	def SetUniqAj(pId,iA,Aname,SGLaue):
	1180	if SGLaue in ['4/m','4/mmm'] and iA in [0,1]:
	1181	parm = '%d::%s'%(pId,'A0')
	1182	elif SGLaue in ['m3','m3m'] and iA in [0,1,2]:
	1183	parm = '%d::%s'%(pId,'A0')
	1184	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3'] and iA in [0,1,3]:
	1185	parm = '%d::%s'%(pId,'A0')
	1186	elif SGLaue in ['3R', '3mR']:
	1187	if ia in [0,1,2]:
	1188	parm = '%d::%s'%(pId,'A0')
	1189	else:
	1190	parm = '%d::%s'%(pId,'A3')
	1191	else:
	1192	parm = '%d::%s'%(pId,Aname)
	1193	return parm
	1194
[2506]	1195	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
	1196	UseList = newPhase['Histograms']
	1197	detTrans = np.abs(nl.det(Trans))
[2512]	1198	invTrans = nl.inv(Trans)
[2520]	1199	# print 'invTrans',invTrans
[2512]	1200	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
	1201
[2506]	1202	opId = oldPhase['pId']
	1203	npId = newPhase['pId']
[2512]	1204	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
	1205	nAtoms = newPhase['Atoms']
	1206	oSGData = oldPhase['General']['SGData']
	1207	nSGData = newPhase['General']['SGData']
[2520]	1208	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
	1209	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
[2905]	1210	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
	1211	constraints = G2frame.GPXtree.GetItemPyData(item)
[2512]	1212	# GSASIIpath.IPyBreak()
[2520]	1213	parmDict = {}
	1214	varyList = []
[2512]	1215	for ia,code in enumerate(atCodes):
	1216	atom = nAtoms[ia]
	1217	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
	1218	CSX = G2spc.GetCSxinel(siteSym)
	1219	item = code.split('+')[0]
	1220	iat,opr = item.split(':')
	1221	Nop = abs(int(opr))%100-1
	1222	if '-' in opr:
	1223	Nop *= -1
	1224	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
	1225	if Nop < 0: #inversion
	1226	Opr *= -1
	1227	XOpr = np.inner(Opr,Trans.T)
	1228	names = ['dAx','dAy','dAz']
	1229	for ix,name in enumerate(names):
	1230	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
	1231	DepCons = []
	1232	for iop,opval in enumerate(XOpr[ix]):
	1233	if opval and CSX[0][ix]: #-opval from defn of dAx, etc.
	1234	DepCons.append([-opval,G2obj.G2VarObj('%d::%s:%d'%(npId,names[iop],ia))])
	1235	if len(DepCons) == 1:
	1236	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
	1237	elif len(DepCons) > 1:
	1238	for Dep in DepCons:
	1239	Dep[0] *= -1
	1240	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
	1241	for name in ['Afrac','AUiso']:
	1242	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
	1243	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
	1244	constraints['Phase'].append([IndpCon,DepCons,None,None,'e'])
	1245	#how do I do Uij's for most Trans?
	1246	Anames = [['A0','A3','A4'],['A3','A1','A5'],['A4','A5','A2']]
[2520]	1247	As = ['A0','A1','A2','A3','A4','A5']
	1248	Aids = [[0,0,'A0',-1],[1,1,'A1',-1],[2,2,'A2',-1],[0,1,'A3',2],[0,2,'A4',1],[1,2,'A5',0]]
[2512]	1249	Axes = ['a','b','c']
	1250	Holds = []
[2520]	1251	for iA,Aid in enumerate(Aids):
	1252	parm = SetUniqAj(opId,iA,Aid[2],oSGData['SGLaue'])
	1253	parmDict[parm] = oAcof[iA]
	1254	varyList.append(parm)
	1255	IndpCon = [1.0,G2obj.G2VarObj(parm)]
[2512]	1256	DepCons = []
	1257	for iat in range(3):
[2520]	1258	if nSGData['SGLaue'] in ['-1','2/m']: #set holds
	1259	if (abs(nAcof[iA]) < 1.e-8) and (abs(Trans[Aid[0],Aid[1]]) < 1.e-8):
[2512]	1260	if Axes[iat] != oSGData['SGUniq'] and oSGData['SGLaue'] != nSGData['SGLaue']:
	1261	HoldObj = G2obj.G2VarObj('%d::%s'%(npId,Aid[2]))
	1262	if not HoldObj in Holds:
	1263	constraints['Phase'].append([[0.0,HoldObj],None,None,'h'])
	1264	Holds.append(HoldObj)
[2520]	1265	continue
	1266	# print iA,Aid,iat,invTrans[iat][Aid[0]],invTrans[Aid[1]][iat],Anames[Aid[0]][Aid[1]],parm
	1267	if abs(invTrans[iat,Aid[1]]) > 1.e-8 and abs(nAcof[iA]) > 1.e-8:
	1268	parm = SetUniqAj(npId,iA,Anames[Aid[0]][Aid[1]],nSGData['SGLaue'])
	1269	parmDict[parm] = nAcof[As.index(Aid[2])]
	1270	if not parm in varyList:
	1271	varyList.append(parm)
[2691]	1272	DepCons.append([Trans[Aid[0],Aid[0]]*Trans[Aid[1],Aid[1]],G2obj.G2VarObj(parm)])
[2512]	1273	if len(DepCons) == 1:
	1274	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
	1275	elif len(DepCons) > 1:
	1276	for Dep in DepCons:
	1277	Dep[0] *= -1
	1278	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
[2520]	1279	# constDict,fixedList,ignored = G2stIO.ProcessConstraints(constraints['Phase'])
	1280	# groups,parmlist = G2mv.GroupConstraints(constDict)
	1281	# G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,parmDict)
	1282	# print 'old',parmDict
	1283	# G2mv.Dict2Map(parmDict,varyList)
	1284	# print 'new',parmDict
[2512]	1285	for hId,hist in enumerate(UseList): #HAP - seems OK
	1286	ohapkey = '%d:%d:'%(opId,hId)
	1287	nhapkey = '%d:%d:'%(npId,hId)
	1288	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
	1289	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
	1290	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
	1291	for name in ['Size;i','Mustrain;i']:
	1292	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
	1293	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
	1294	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
[2491]	1295
[904]	1296	################################################################################
	1297	#### Rigid bodies
	1298	################################################################################
	1299
	1300	def UpdateRigidBodies(G2frame,data):
	1301	'''Called when Rigid bodies tree item is selected.
	1302	Displays the rigid bodies in the data window
	1303	'''
	1304	if not data.get('RBIds') or not data:
	1305	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
	1306	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
	1307
	1308	global resList
	1309	Indx = {}
	1310	resList = []
	1311	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
[1378]	1312
[904]	1313	def OnPageChanged(event):
	1314	global resList
	1315	resList = []
	1316	if event: #page change event!
	1317	page = event.GetSelection()
	1318	else:
[2888]	1319	page = G2frame.rbBook.GetSelection()
[2908]	1320	#G2frame.rbBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
[2888]	1321	G2frame.rbBook.ChangeSelection(page)
	1322	text = G2frame.rbBook.GetPageText(page)
[904]	1323	if text == 'Vector rigid bodies':
[2888]	1324	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
[2911]	1325	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2gd.wxID_VECTORBODYADD)
[904]	1326	G2frame.Page = [page,'vrb']
	1327	UpdateVectorRB()
	1328	elif text == 'Residue rigid bodies':
[2888]	1329	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
[2911]	1330	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2gd.wxID_RIGIDBODYADD)
	1331	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2gd.wxID_RIGIDBODYIMPORT)
	1332	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2gd.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
[904]	1333	G2frame.Page = [page,'rrb']
	1334	UpdateResidueRB()
	1335
	1336	def getMacroFile(macName):
	1337	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
	1338	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
	1339	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
	1340	style=wx.OPEN \| wx.CHANGE_DIR)
	1341	try:
	1342	if dlg.ShowModal() == wx.ID_OK:
	1343	macfile = dlg.GetPath()
	1344	macro = open(macfile,'Ur')
	1345	head = macro.readline()
	1346	if macName not in head:
	1347	print head
	1348	print '** ERROR - wrong restraint macro file selected, try again **'
	1349	macro = []
	1350	else: # cancel was pressed
	1351	macro = []
	1352	finally:
	1353	dlg.Destroy()
	1354	return macro #advanced past 1st line
	1355
	1356	def getTextFile():
	1357	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
	1358	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
	1359	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
	1360	wx.OPEN \| wx.CHANGE_DIR)
	1361	try:
	1362	if dlg.ShowModal() == wx.ID_OK:
	1363	txtfile = dlg.GetPath()
	1364	ext = os.path.splitext(txtfile)[1]
	1365	text = open(txtfile,'Ur')
	1366	else: # cancel was pressed
	1367	ext = ''
	1368	text = []
	1369	finally:
	1370	dlg.Destroy()
	1371	if 'ent' in ext:
	1372	ext = '.pdb'
	1373	return text,ext.lower()
	1374
	1375	def OnImportRigidBody(event):
[2914]	1376	page = G2frame.rbBook.GetSelection()
	1377	if 'Vector' in G2frame.rbBook.GetPageText(page):
[904]	1378	pass
[2914]	1379	elif 'Residue' in G2frame.rbBook.GetPageText(page):
[904]	1380	ImportResidueRB()
	1381
[1545]	1382	def AddVectorRB(event):
[904]	1383	AtInfo = data['Vector']['AtInfo']
[2914]	1384	dlg = MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
[904]	1385	if dlg.ShowModal() == wx.ID_OK:
	1386	nAtoms,nTrans = dlg.GetValues()
	1387	rbId = ran.randint(0,sys.maxint)
	1388	vecMag = [1.0 for i in range(nTrans)]
	1389	vecRef = [False for i in range(nTrans)]
	1390	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
	1391	rbTypes = ['C' for i in range(nAtoms)]
	1392	Info = G2elem.GetAtomInfo('C')
	1393	AtInfo['C'] = [Info['Drad'],Info['Color']]
	1394	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
	1395	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
	1396	data['RBIds']['Vector'].append(rbId)
	1397	dlg.Destroy()
	1398	UpdateVectorRB()
	1399
[1545]	1400	def AddResidueRB(event):
[904]	1401	AtInfo = data['Residue']['AtInfo']
	1402	macro = getMacroFile('rigid body')
	1403	if not macro:
	1404	return
	1405	macStr = macro.readline()
	1406	while macStr:
	1407	items = macStr.split()
	1408	if 'I' == items[0]:
	1409	rbId = ran.randint(0,sys.maxint)
	1410	rbName = items[1]
	1411	rbTypes = []
	1412	rbXYZ = []
	1413	rbSeq = []
	1414	atNames = []
	1415	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
	1416	for iAtm in range(nAtms):
	1417	macStr = macro.readline().split()
	1418	atName = macStr[0]
	1419	atType = macStr[1]
	1420	atNames.append(atName)
	1421	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
	1422	rbTypes.append(atType)
	1423	if atType not in AtInfo:
	1424	Info = G2elem.GetAtomInfo(atType)
	1425	AtInfo[atType] = [Info['Drad'],Info['Color']]
	1426	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
	1427	for iSeq in range(nSeq):
	1428	macStr = macro.readline().split()
	1429	mSeq = int(macStr[0])
	1430	for jSeq in range(mSeq):
	1431	macStr = macro.readline().split()
	1432	iBeg = int(macStr[0])-1
	1433	iFin = int(macStr[1])-1
	1434	angle = 0.0
	1435	nMove = int(macStr[2])
	1436	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
	1437	rbSeq.append([iBeg,iFin,angle,iMove])
	1438	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
	1439	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
	1440	'SelSeq':[0,0],'useCount':0}
	1441	data['RBIds']['Residue'].append(rbId)
	1442	print 'Rigid body '+rbName+' added'
	1443	macStr = macro.readline()
	1444	macro.close()
	1445	UpdateResidueRB()
	1446
	1447	def ImportResidueRB():
	1448	AtInfo = data['Residue']['AtInfo']
	1449	text,ext = getTextFile()
	1450	if not text:
	1451	return
	1452	rbId = ran.randint(0,sys.maxint)
	1453	rbTypes = []
	1454	rbXYZ = []
	1455	atNames = []
	1456	txtStr = text.readline()
	1457	if 'xyz' in ext:
	1458	txtStr = text.readline()
	1459	txtStr = text.readline()
	1460	elif 'mol2' in ext:
	1461	while 'ATOM' not in txtStr:
	1462	txtStr = text.readline()
	1463	txtStr = text.readline()
	1464	elif 'pdb' in ext:
	1465	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
	1466	txtStr = text.readline()
[1138]	1467	#print txtStr
[904]	1468	items = txtStr.split()
	1469	while len(items):
	1470	if 'txt' in ext:
	1471	atName = items[0]
	1472	atType = items[1]
	1473	rbXYZ.append([float(items[i]) for i in [2,3,4]])
	1474	elif 'xyz' in ext:
	1475	atType = items[0]
	1476	rbXYZ.append([float(items[i]) for i in [1,2,3]])
	1477	atName = atType+str(len(rbXYZ))
	1478	elif 'mol2' in ext:
	1479	atType = items[1]
	1480	atName = items[1]+items[0]
	1481	rbXYZ.append([float(items[i]) for i in [2,3,4]])
	1482	elif 'pdb' in ext:
	1483	atType = items[-1]
	1484	atName = items[2]
	1485	xyz = txtStr[30:55].split()
	1486	rbXYZ.append([float(x) for x in xyz])
	1487	atNames.append(atName)
	1488	rbTypes.append(atType)
	1489	if atType not in AtInfo:
	1490	Info = G2elem.GetAtomInfo(atType)
	1491	AtInfo[atType] = [Info['Drad'],Info['Color']]
	1492	txtStr = text.readline()
	1493	if 'mol2' in ext and 'BOND' in txtStr:
	1494	break
	1495	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
	1496	break
	1497	items = txtStr.split()
	1498	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
	1499	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
	1500	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
	1501	data['RBIds']['Residue'].append(rbId)
	1502	print 'Rigid body UNKRB added'
	1503	text.close()
	1504	UpdateResidueRB()
	1505
	1506	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
	1507	Radii = []
	1508	for Atype in atTypes:
	1509	Radii.append(AtInfo[Atype][0])
	1510	Radii = np.array(Radii)
	1511	Neigh = []
	1512	Dx = XYZ-XYZ[Orig]
	1513	dist = np.sqrt(np.sum(Dx**2,axis=1))
	1514	sumR = Radii[Orig]+Radii
	1515	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
	1516	for j in IndB[0]:
	1517	if j != Orig:
	1518	Neigh.append(atNames[j])
	1519	return Neigh
	1520
	1521	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
	1522	NeighDict = {}
	1523	for iat,xyz in enumerate(atNames):
	1524	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
	1525	return NeighDict
	1526
	1527	def FindRiding(Orig,Pivot,NeighDict):
	1528	riding = [Orig,Pivot]
	1529	iAdd = 1
	1530	new = True
	1531	while new:
	1532	newAtms = NeighDict[riding[iAdd]]
	1533	for At in newAtms:
	1534	new = False
	1535	if At not in riding:
	1536	riding.append(At)
	1537	new = True
	1538	iAdd += 1
	1539	if iAdd < len(riding):
	1540	new = True
	1541	return riding[2:]
	1542
	1543	def OnDefineTorsSeq(event):
	1544	rbKeys = data['Residue'].keys()
	1545	rbKeys.remove('AtInfo')
	1546	rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
	1547	rbIds = dict(zip(rbNames,rbKeys))
	1548	rbNames.sort()
	1549	rbId = 0
[2480]	1550	if len(rbNames) == 0:
	1551	print 'There are no rigid bodies defined'
	1552	G2frame.ErrorDialog('No rigid bodies','There are no rigid bodies defined',
[2908]	1553	parent=G2frame)
[2480]	1554	return
	1555	elif len(rbNames) > 1:
[904]	1556	dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames)
	1557	if dlg.ShowModal() == wx.ID_OK:
	1558	sel = dlg.GetSelection()
	1559	rbId = rbIds[rbNames[sel]]
	1560	rbData = data['Residue'][rbId]
	1561	dlg.Destroy()
	1562	else:
	1563	rbId = rbIds[rbNames[0]]
	1564	rbData = data['Residue'][rbId]
	1565	if not len(rbData):
	1566	return
	1567	atNames = rbData['atNames']
	1568	AtInfo = data['Residue']['AtInfo']
	1569	atTypes = rbData['rbTypes']
	1570	XYZ = rbData['rbXYZ']
	1571	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
	1572	TargList = []
	1573	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
	1574	if dlg.ShowModal() == wx.ID_OK:
	1575	Orig = dlg.GetSelection()
	1576	TargList = neighDict[atNames[Orig]]
	1577	dlg.Destroy()
	1578	if not len(TargList):
	1579	return
	1580	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
	1581	if dlg.ShowModal() == wx.ID_OK:
	1582	Piv = atNames.index(TargList[dlg.GetSelection()])
	1583	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
	1584	Riding = []
	1585	for atm in riding:
	1586	Riding.append(atNames.index(atm))
	1587	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
	1588	dlg.Destroy()
[934]	1589	UpdateResidueRB()
[904]	1590
	1591	def UpdateVectorRB(Scroll=0):
	1592	AtInfo = data['Vector']['AtInfo']
	1593	refChoice = {}
[2888]	1594	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
[2496]	1595	if GSASIIpath.GetConfigValue('debug'):
	1596	print 'wx error: Rigid Body/Status not cleanly deleted after Refine'
[2495]	1597	return
[904]	1598	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
	1599	def rbNameSizer(rbId,rbData):
	1600
	1601	def OnRBName(event):
[2431]	1602	event.Skip()
[904]	1603	Obj = event.GetEventObject()
	1604	rbData['RBname'] = Obj.GetValue()
	1605
	1606	def OnDelRB(event):
	1607	Obj = event.GetEventObject()
	1608	rbId = Indx[Obj.GetId()]
[2583]	1609	if rbId in data['Vector']:
	1610	del data['Vector'][rbId]
	1611	data['RBIds']['Vector'].remove(rbId)
	1612	rbData['useCount'] -= 1
[904]	1613	wx.CallAfter(UpdateVectorRB)
	1614
	1615	def OnPlotRB(event):
	1616	Obj = event.GetEventObject()
	1617	Obj.SetValue(False)
	1618	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
	1619
	1620	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
	1621	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
	1622	0,wx.ALIGN_CENTER_VERTICAL)
	1623	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
	1624	Indx[RBname.GetId()] = rbId
	1625	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
	1626	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
	1627	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
	1628	nameSizer.Add((5,0),)
	1629	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
	1630	Indx[plotRB.GetId()] = rbId
	1631	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
	1632	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
	1633	nameSizer.Add((5,0),)
	1634	if not rbData['useCount']:
	1635	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
	1636	Indx[delRB.GetId()] = rbId
	1637	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
	1638	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
	1639	return nameSizer
	1640
	1641	def rbRefAtmSizer(rbId,rbData):
	1642
	1643	def OnRefSel(event):
	1644	Obj = event.GetEventObject()
	1645	iref = Indx[Obj.GetId()]
	1646	sel = Obj.GetValue()
	1647	rbData['rbRef'][iref] = atNames.index(sel)
	1648	FillRefChoice(rbId,rbData)
	1649
	1650	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
	1651	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
	1652	rbRef = rbData.get('rbRef',[0,1,2,False])
	1653	rbData['rbRef'] = rbRef
	1654	if rbData['useCount']:
	1655	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
	1656	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
	1657	atNames[rbRef[1]],atNames[rbRef[2]])),0)
	1658	else:
	1659	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
	1660	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
	1661	for i in range(3):
	1662	choices = [atNames[j] for j in refChoice[rbId][i]]
	1663	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
	1664	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
	1665	refSel.SetValue(atNames[rbRef[i]])
	1666	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
	1667	Indx[refSel.GetId()] = i
	1668	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
	1669	return refAtmSizer
	1670
	1671	def rbVectMag(rbId,imag,rbData):
	1672
	1673	def OnRBVectorMag(event):
[2431]	1674	event.Skip()
[904]	1675	Obj = event.GetEventObject()
	1676	rbId,imag = Indx[Obj.GetId()]
	1677	try:
	1678	val = float(Obj.GetValue())
	1679	if val <= 0.:
	1680	raise ValueError
	1681	rbData['VectMag'][imag] = val
	1682	except ValueError:
	1683	pass
	1684	Obj.SetValue('%8.4f'%(val))
	1685	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
	1686	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
	1687
	1688	def OnRBVectorRef(event):
	1689	Obj = event.GetEventObject()
	1690	rbId,imag = Indx[Obj.GetId()]
	1691	rbData['VectRef'][imag] = Obj.GetValue()
	1692
	1693	magSizer = wx.wx.BoxSizer(wx.HORIZONTAL)
	1694	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
	1695	0,wx.ALIGN_CENTER_VERTICAL)
	1696	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
	1697	Indx[magValue.GetId()] = [rbId,imag]
	1698	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
	1699	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
	1700	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
	1701	magSizer.Add((5,0),)
	1702	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
	1703	magref.SetValue(rbData['VectRef'][imag])
	1704	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
	1705	Indx[magref.GetId()] = [rbId,imag]
	1706	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
	1707	return magSizer
	1708
	1709	def rbVectors(rbId,imag,mag,XYZ,rbData):
	1710
	1711	def TypeSelect(event):
	1712	AtInfo = data['Vector']['AtInfo']
	1713	r,c = event.GetRow(),event.GetCol()
	1714	if vecGrid.GetColLabelValue(c) == 'Type':
	1715	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
	1716	if PE.ShowModal() == wx.ID_OK:
	1717	if PE.Elem != 'None':
	1718	El = PE.Elem.strip().lower().capitalize()
	1719	if El not in AtInfo:
	1720	Info = G2elem.GetAtomInfo(El)
	1721	AtInfo[El] = [Info['Drad'],Info['Color']]
	1722	rbData['rbTypes'][r] = El
	1723	vecGrid.SetCellValue(r,c,El)
	1724	PE.Destroy()
	1725	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
	1726
	1727	def ChangeCell(event):
	1728	r,c = event.GetRow(),event.GetCol()
	1729	if r >= 0 and (0 <= c < 3):
	1730	try:
	1731	val = float(vecGrid.GetCellValue(r,c))
	1732	rbData['rbVect'][imag][r][c] = val
	1733	except ValueError:
	1734	pass
	1735	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
	1736	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
	1737
	1738	vecSizer = wx.BoxSizer()
	1739	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
	1740	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
	1741	table = []
	1742	rowLabels = []
	1743	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
	1744	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
	1745	rowLabels.append(str(ivec))
[1831]	1746	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
	1747	vecGrid = G2G.GSGrid(VectorRBDisplay)
[904]	1748	vecGrid.SetTable(vecTable, True)
	1749	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
	1750	if not imag:
	1751	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
	1752	attr = wx.grid.GridCellAttr()
[1831]	1753	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
[904]	1754	for c in range(3):
	1755	vecGrid.SetColAttr(c, attr)
	1756	for row in range(vecTable.GetNumberRows()):
	1757	if imag:
	1758	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
	1759	for col in [4,5,6]:
	1760	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
	1761	vecGrid.SetMargins(0,0)
	1762	vecGrid.AutoSizeColumns(False)
	1763	vecSizer.Add(vecGrid)
	1764	return vecSizer
	1765
	1766	def FillRefChoice(rbId,rbData):
	1767	choiceIds = [i for i in range(len(rbData['rbTypes']))]
	1768
	1769	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
	1770	for i in range(3):
	1771	choiceIds.remove(rbRef[i])
	1772	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
	1773	for i in range(3):
	1774	refChoice[rbId][i].append(rbRef[i])
	1775	refChoice[rbId][i].sort()
	1776
[2913]	1777	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
[904]	1778	VectorRBDisplay = wx.Panel(VectorRB)
	1779	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
	1780	for rbId in data['RBIds']['Vector']:
	1781	if rbId != 'AtInfo':
	1782	rbData = data['Vector'][rbId]
	1783	FillRefChoice(rbId,rbData)
	1784	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
	1785	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
	1786	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
	1787	for imag,mag in enumerate(rbData['VectMag']):
	1788	XYZ += mag*rbData['rbVect'][imag]
	1789	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
	1790	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
	1791	VectorRBSizer.Add((5,5),0)
	1792	data['Vector'][rbId]['rbXYZ'] = XYZ
	1793	VectorRBSizer.Layout()
	1794	VectorRBDisplay.SetSizer(VectorRBSizer,True)
	1795	Size = VectorRBSizer.GetMinSize()
[2583]	1796	Size[0] += 40
	1797	Size[1] = max(Size[1],450) + 20
[904]	1798	VectorRBDisplay.SetSize(Size)
	1799	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
	1800	VectorRB.Scroll(0,Scroll)
	1801
	1802	def UpdateResidueRB():
	1803	AtInfo = data['Residue']['AtInfo']
	1804	refChoice = {}
	1805	RefObjs = []
	1806
	1807	def rbNameSizer(rbId,rbData):
	1808
	1809	def OnRBName(event):
	1810	Obj = event.GetEventObject()
	1811	rbData['RBname'] = Obj.GetValue()
	1812
	1813	def OnDelRB(event):
	1814	Obj = event.GetEventObject()
	1815	rbId = Indx[Obj.GetId()]
[2583]	1816	if rbId in data['Residue']:
	1817	del data['Residue'][rbId]
	1818	data['RBIds']['Residue'].remove(rbId)
[904]	1819	wx.CallAfter(UpdateResidueRB)
	1820
	1821	def OnPlotRB(event):
	1822	Obj = event.GetEventObject()
	1823	Obj.SetValue(False)
	1824	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
	1825
	1826	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
	1827	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
	1828	0,wx.ALIGN_CENTER_VERTICAL)
	1829	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
	1830	Indx[RBname.GetId()] = rbId
	1831	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
	1832	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
	1833	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
	1834	nameSizer.Add((5,0),)
	1835	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
	1836	Indx[plotRB.GetId()] = rbId
	1837	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
	1838	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
	1839	nameSizer.Add((5,0),)
	1840	if not rbData['useCount']:
	1841	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
	1842	Indx[delRB.GetId()] = rbId
	1843	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
	1844	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
	1845	return nameSizer
	1846
	1847	def rbResidues(rbId,rbData):
	1848
	1849	def TypeSelect(event):
	1850	AtInfo = data['Residue']['AtInfo']
	1851	r,c = event.GetRow(),event.GetCol()
	1852	if vecGrid.GetColLabelValue(c) == 'Type':
	1853	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
	1854	if PE.ShowModal() == wx.ID_OK:
	1855	if PE.Elem != 'None':
	1856	El = PE.Elem.strip().lower().capitalize()
	1857	if El not in AtInfo:
	1858	Info = G2elem.GetAtomInfo(El)
	1859	AtInfo[El] = [Info['Drad']['Color']]
	1860	rbData['rbTypes'][r] = El
	1861	vecGrid.SetCellValue(r,c,El)
	1862	PE.Destroy()
	1863
	1864	def ChangeCell(event):
	1865	r,c = event.GetRow(),event.GetCol()
	1866	if r >= 0 and (0 <= c < 3):
	1867	try:
	1868	val = float(vecGrid.GetCellValue(r,c))
[2546]	1869	rbData['rbXYZ'][r][c] = val
[904]	1870	except ValueError:
	1871	pass
	1872
	1873	def RowSelect(event):
	1874	r,c = event.GetRow(),event.GetCol()
	1875	if c < 0: #only row clicks
	1876	for vecgrid in resList:
	1877	vecgrid.ClearSelection()
	1878	vecGrid.SelectRow(r,True)
	1879
	1880	def OnRefSel(event):
	1881	Obj = event.GetEventObject()
	1882	iref,res,jref = Indx[Obj.GetId()]
	1883	sel = Obj.GetValue()
	1884	ind = atNames.index(sel)
	1885	rbData['rbRef'][iref] = ind
	1886	FillRefChoice(rbId,rbData)
	1887	for i,ref in enumerate(RefObjs[jref]):
	1888	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
	1889	ref.SetValue(atNames[rbData['rbRef'][i]])
	1890	if not iref: #origin change
	1891	rbXYZ = rbData['rbXYZ']
	1892	rbXYZ -= rbXYZ[ind]
	1893	res.ClearSelection()
	1894	resTable = res.GetTable()
	1895	for r in range(res.GetNumberRows()):
	1896	row = resTable.GetRowValues(r)
	1897	row[2:4] = rbXYZ[r]
	1898	resTable.SetRowValues(r,row)
	1899	res.ForceRefresh()
	1900	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
	1901
	1902	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
	1903	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
	1904	table = []
	1905	rowLabels = []
	1906	for ivec,xyz in enumerate(rbData['rbXYZ']):
	1907	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
	1908	rowLabels.append(str(ivec))
[1831]	1909	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
	1910	vecGrid = G2G.GSGrid(ResidueRBDisplay)
[904]	1911	Indx[vecGrid.GetId()] = rbId
	1912	resList.append(vecGrid)
	1913	vecGrid.SetTable(vecTable, True)
	1914	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
	1915	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
	1916	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
	1917	attr = wx.grid.GridCellAttr()
[1831]	1918	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
[904]	1919	for c in range(3):
	1920	vecGrid.SetColAttr(c, attr)
	1921	for row in range(vecTable.GetNumberRows()):
	1922	for col in range(5):
	1923	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
	1924	vecGrid.SetMargins(0,0)
	1925	vecGrid.AutoSizeColumns(False)
	1926	vecSizer = wx.BoxSizer()
	1927	vecSizer.Add(vecGrid)
	1928
	1929	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
	1930	atNames = rbData['atNames']
	1931	rbRef = rbData['rbRef']
	1932	if rbData['rbRef'][3] or rbData['useCount']:
	1933	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
	1934	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
	1935	atNames[rbRef[1]],atNames[rbRef[2]])),0)
	1936	else:
	1937	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
	1938	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
	1939	refObj = [0,0,0]
	1940	for i in range(3):
	1941	choices = [atNames[j] for j in refChoice[rbId][i]]
	1942	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
	1943	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
	1944	refSel.SetValue(atNames[rbRef[i]])
	1945	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
	1946	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
	1947	refObj[i] = refSel
	1948	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
	1949	RefObjs.append(refObj)
	1950
	1951	mainSizer = wx.BoxSizer(wx.VERTICAL)
	1952	mainSizer.Add(refAtmSizer)
	1953	mainSizer.Add(vecSizer)
	1954	return mainSizer
	1955
	1956	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
	1957
	1958	def ChangeAngle(event):
[2431]	1959	event.Skip()
[904]	1960	Obj = event.GetEventObject()
	1961	rbId,Seq = Indx[Obj.GetId()][:2]
	1962	val = Seq[2]
	1963	try:
	1964	val = float(Obj.GetValue())
	1965	Seq[2] = val
	1966	except ValueError:
	1967	pass
	1968	Obj.SetValue('%8.2f'%(val))
	1969	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
	1970
	1971	def OnRadBtn(event):
	1972	Obj = event.GetEventObject()
	1973	Seq,iSeq,angId = Indx[Obj.GetId()]
	1974	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
	1975	angSlide.SetValue(int(100*Seq[2]))
[934]	1976
	1977	def OnDelBtn(event):
	1978	Obj = event.GetEventObject()
	1979	rbId,Seq = Indx[Obj.GetId()]
	1980	data['Residue'][rbId]['rbSeq'].remove(Seq)
	1981	wx.CallAfter(UpdateResidueRB)
[904]	1982
[934]	1983	seqSizer = wx.FlexGridSizer(0,5,2,2)
[904]	1984	seqSizer.AddGrowableCol(3,0)
	1985	iBeg,iFin,angle,iMove = Seq
	1986	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
	1987	if not iSeq:
	1988	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
	1989	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
	1990	else:
	1991	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
	1992	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
	1993	seqSizer.Add(radBt)
[934]	1994	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
	1995	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
	1996	seqSizer.Add(delBt)
[904]	1997	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
	1998	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
	1999	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
[934]	2000	Indx[delBt.GetId()] = [rbId,Seq]
[904]	2001	Indx[ang.GetId()] = [rbId,Seq,ang]
	2002	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
	2003	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
	2004	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
	2005	atms = ''
	2006	for i in iMove:
	2007	atms += ' %s,'%(atNames[i])
	2008	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
	2009	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
	2010	return seqSizer
	2011
	2012	def SlideSizer():
	2013
	2014	def OnSlider(event):
	2015	Obj = event.GetEventObject()
	2016	rbData = Indx[Obj.GetId()]
	2017	iSeq,angId = rbData['SelSeq']
	2018	val = float(Obj.GetValue())/100.
	2019	rbData['rbSeq'][iSeq][2] = val
	2020	Indx[angId][2].SetValue('%8.2f'%(val))
	2021	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
	2022
	2023	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
	2024	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
	2025	iSeq,angId = rbData['SelSeq']
	2026	angSlide = wx.Slider(ResidueRBDisplay,-1,
	2027	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
	2028	style=wx.SL_HORIZONTAL)
	2029	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
	2030	Indx[angSlide.GetId()] = rbData
	2031	slideSizer.Add(angSlide,0)
	2032	return slideSizer,angSlide
	2033
	2034	def FillRefChoice(rbId,rbData):
	2035	choiceIds = [i for i in range(len(rbData['atNames']))]
	2036	for seq in rbData['rbSeq']:
	2037	for i in seq[3]:
	2038	try:
	2039	choiceIds.remove(i)
	2040	except ValueError:
	2041	pass
	2042	rbRef = rbData['rbRef']
	2043	for i in range(3):
	2044	try:
	2045	choiceIds.remove(rbRef[i])
	2046	except ValueError:
	2047	pass
	2048	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
	2049	for i in range(3):
	2050	refChoice[rbId][i].append(rbRef[i])
	2051	refChoice[rbId][i].sort()
	2052
[2913]	2053	if ResidueRB.GetSizer(): ResidueRB.GetSizer().Clear(True)
[904]	2054	ResidueRBDisplay = wx.Panel(ResidueRB)
	2055	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
	2056	for rbId in data['RBIds']['Residue']:
	2057	rbData = data['Residue'][rbId]
	2058	FillRefChoice(rbId,rbData)
	2059	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
	2060	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
	2061	ResidueRBSizer.Add((5,5),0)
	2062	if rbData['rbSeq']:
	2063	slideSizer,angSlide = SlideSizer()
	2064	if len(rbData['rbSeq']):
	2065	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
[934]	2066	'Sel Del Bond Angle Riding atoms'),
[904]	2067	0,wx.ALIGN_CENTER_VERTICAL)
	2068	for iSeq,Seq in enumerate(rbData['rbSeq']):
	2069	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
	2070	if rbData['rbSeq']:
	2071	ResidueRBSizer.Add(slideSizer,)
	2072	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,100*'-'))
	2073
	2074	ResidueRBSizer.Add((5,25),)
	2075	ResidueRBSizer.Layout()
	2076	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
	2077	Size = ResidueRBSizer.GetMinSize()
[2583]	2078	Size[0] += 40
	2079	Size[1] = max(Size[1],450) + 20
[904]	2080	ResidueRBDisplay.SetSize(Size)
	2081	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
	2082
	2083	def SetStatusLine(text):
[2888]	2084	G2frame.GetStatusBar().SetStatusText(text)
[904]	2085
[2888]	2086	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
[2909]	2087	#G2frame.SetLabel(G2frame.GetLabel().split('\|\|')[0]+' \|\| '+'Rigid bodies')
	2088	G2frame.SetTitle('Rigid bodies')
[904]	2089	SetStatusLine('')
[2908]	2090	#G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
	2091	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
	2092	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
[904]	2093
[2888]	2094	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
	2095	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
	2096	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
	2097	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
[904]	2098	UpdateVectorRB()
[2888]	2099	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
[2434]	2100	wx.CallAfter(OnPageChanged,None)

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