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source: branch/2frame/GSASIIconstrGUI.py @ 2950

Last change on this file since 2950 was 2950, checked in by vondreele, 6 years ago
oops - forgot the SetSizer? in SetPhaseWindow? make SetScrollRate?(0,0) the default for GSGrid - grids have no scroll bars remove all those individual SetScrollRates? everywhere a GSGrid is made - all did same thing.
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 90.9 KB

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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2017-07-30 20:01:17 +0000 (Sun, 30 Jul 2017) $
5	# $Author: vondreele $
6	# $Revision: 2950 $
7	# $URL: branch/2frame/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 2950 2017-07-30 20:01:17Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIconstrGUI: Constraint GUI routines
12	------------------------------------------
13
14	Used to define constraints and rigid bodies.
15
16	'''
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
23	import numpy.linalg as nl
24	import os.path
25	import GSASIIpath
26	GSASIIpath.SetVersionNumber("$Revision: 2950 $")
27	import GSASIIElem as G2elem
28	import GSASIIElemGUI as G2elemGUI
29	import GSASIIstrIO as G2stIO
30	import GSASIImapvars as G2mv
31	import GSASIImath as G2mth
32	import GSASIIlattice as G2lat
33	import GSASIIdataGUI as G2gd
34	import GSASIIctrlGUI as G2G
35	import GSASIIplot as G2plt
36	import GSASIIobj as G2obj
37	import GSASIIspc as G2spc
38	VERY_LIGHT_GREY = wx.Colour(235,235,235)
39
40	class MultiIntegerDialog(wx.Dialog):
41	'''Input a series of integers based on prompts
42	'''
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):
54	event.Skip()
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)
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)
118	dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2)
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)
125	scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0,
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)
139	scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0,
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()
165
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
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'] = []
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	###################################################
210	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
211	G2obj.IndexAllIds(Histograms,Phases)
212	##################################################################################
213	# patch: convert old-style (str) variables in constraints to G2VarObj objects
214	for key,value in data.items():
215	if key.startswith('_'): continue
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:
224	print str(key) + ': '+str(j)+' variable(s) as strings converted to objects'
225	##################################################################################
226	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
227	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
228	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
229	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
230	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','waveType','Vol','isMag',]
231	globalList = rbDict.keys()
232	globalList.sort()
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
239
240	# create a list of the phase variables
241	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
242	phaseList = []
243	for item in phaseDict:
244	if item.split(':')[2] not in badPhaseParms:
245	phaseList.append(item)
246	phaseList.sort()
247	phaseAtNames = {}
248	phaseAtTypes = {}
249	TypeList = []
250	for item in phaseList:
251	Split = item.split(':')
252	if Split[2][:2] in ['AU','Af','dA','AM']:
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] = ''
261
262	# create a list of the hist*phase variables; include wildcards here
263	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
264	hapList = [i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)]
265	hapList.sort()
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
275	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
276	histList = []
277	for item in histDict:
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	]:
283	histList.append(item)
284	histList.sort()
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
293	Indx = {}
294	G2frame.Page = [0,'phs']
295
296	def FindEquivVarb(name,nameList):
297	'Creates a list of variables appropriate to constrain with name'
298	outList = []
299	#phlist = []
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']
306	elif 'AM' in name:
307	namelist = ['AMx','AMy','AMz']
308	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
309	namelist = ['A0','A1','A2','A3','A4','A5']
310	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
311	namelist = ['D11','D22','D33','D12','D13','D23']
312	elif 'Tm' in name:
313	namelist = ['Tmin','Tmax']
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',]
324
325	for item in nameList:
326	keys = item.split(':')
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:
335	outList.append(item)
336	return outList
337
338	def SelectVarbs(page,FrstVarb,varList,legend,constType):
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>`
355	'''
356	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
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]]
371	if l[1] == '*':
372	pass
373	elif l[1]:
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
393	if l[1] == '*':
394	pass
395	elif page[1] == 'phs':
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]
405	choices.append([var,plbl,meaning])
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]
420	choices.append([var,albl+plbl,meaning])
421	elif page[1] == 'hap':
422	if FrstVarb.name == "Scale":
423	meaning = "Phase fraction"
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]
436	choices.append([var,plbl+hlbl,meaning])
437	elif page[1] == 'hst':
438	if FrstVarb.name == "Scale":
439	meaning = "Scale factor"
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]
447	choices.append([var,hlbl,meaning])
448	elif page[1] == 'glb':
449	pass
450	else:
451	raise Exception, 'Unknown constraint page '+ page[1]
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}"
458	atchoice = [fmt.format(*i1) for i1 in choices]
459	dlg = G2G.G2MultiChoiceDialog(
460	G2frame,legend,
461	'Constrain '+str(FrstVarb)+' with...',atchoice,
462	toggle=False,size=(625,400),monoFont=True)
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(
470	G2frame,
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(
479	G2frame,
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)
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":
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)
535	else:
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)]]
546	if 'equivalence' in constType:
547	return [constr+[None,None,'e']]
548	elif 'function' in constType:
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(
556	G2frame,
557	'There are no selected variables to include with '+str(FrstVarb),
558	'No variables')
559	dlg.CenterOnParent()
560	dlg.ShowModal()
561	dlg.Destroy()
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.
571
572	:returns: True if constraint should be added
573	'''
574	allcons = []
575	for key in data:
576	if key.startswith('_'): continue
577	allcons += data[key]
578	allcons += newcons
579	if not len(allcons): return True
580	G2mv.InitVars()
581	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
582	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
583	if errmsg:
584	res = G2frame.ErrorDialog('Constraint Error',
585	'Error with newly added constraint:\n'+errmsg+
586	'\n\nDiscard newly added constraint?',parent=G2frame,
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.
599
600	:returns: True if the edit should be retained
601	'''
602	allcons = []
603	for key in data:
604	if key.startswith('_'): continue
605	allcons += data[key]
606	if not len(allcons): return True
607	G2mv.InitVars()
608	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
609	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
610	if errmsg:
611	res = G2frame.ErrorDialog('Constraint Error',
612	'Error after editing constraint:\n'+errmsg+
613	'\n\nDiscard last constraint edit?',parent=G2frame,
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
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
642	def OnAddHold(event):
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	'''
648	page = G2frame.Page
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,
653	parent=G2frame)
654	return
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]
663	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
664	dlg = G2G.G2MultiChoiceDialog(G2frame,
665	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
666	dlg.CenterOnParent()
667	if dlg.ShowModal() == wx.ID_OK:
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
674	dlg.Destroy()
675	wx.CallAfter(OnPageChanged,None)
676
677	def OnAddEquivalence(event):
678	'''add an Equivalence constraint'''
679	page = G2frame.Page
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,
685	parent=G2frame)
686	return
687	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
688	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
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,
698	parent=G2frame)
699	return
700	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
701	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
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,
711	parent=G2frame)
712	return
713	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
714	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
715
716	def OnAddFunction(event):
717	'''add a Function (new variable) constraint'''
718	page = G2frame.Page
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,
724	parent=G2frame)
725	return
726	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
727	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
728
729	def OnAddConstraint(event):
730	'''add a constraint equation to the constraints list'''
731	page = G2frame.Page
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,
737	parent=G2frame)
738	return
739	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
740	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
741
742	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
743	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
744	and OnAddConstraint. Then create and check the constraint.
745	'''
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]
754	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
755	title1,varListlbl,monoFont=True,size=(625,400))
756	dlg.CenterOnParent()
757	if dlg.ShowModal() == wx.ID_OK:
758	sel = dlg.GetSelection()
759	FrstVarb = varList[sel]
760	VarObj = G2obj.G2VarObj(FrstVarb)
761	moreVarb = FindEquivVarb(FrstVarb,varList)
762	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
763	if len(newcons) > 0:
764	if CheckAddedConstraint(newcons):
765	data[constrDictEnt] += newcons
766	dlg.Destroy()
767	wx.CallAfter(OnPageChanged,None)
768
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))
785	sumR = AtInfo[OType]+0.5 #H-atoms only!
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
792	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
793	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
794	check the constraints. Riding for H atoms only.
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()
803	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
804	title1,AtNames,monoFont=True,size=(625,400))
805	dlg.CenterOnParent()
806	FrstAtom = ''
807	if dlg.ShowModal() == wx.ID_OK:
808	sel = dlg.GetSelection()
809	FrstAtom = AtNames[sel]
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)
816	dlg.Destroy()
817	if FrstAtom == '':
818	print 'no atom selected'
819	return
820	dlg = G2G.G2MultiChoiceDialog(
821	G2frame,title2+FrstAtom,
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()[:]
826	else:
827	print 'no target atom selected'
828	dlg.Destroy()
829	return
830	dlg.Destroy()
831	for name in Atoms[FrstAtom]:
832	newcons = []
833	constr = []
834	if 'riding' in constType:
835	if 'AUiso' in name:
836	constr = [[1.0,G2obj.G2VarObj(name)]]
837	elif 'AU11' in name:
838	pass
839	elif 'AU' not in name:
840	constr = [[1.0,G2obj.G2VarObj(name)]]
841	else:
842	constr = [[1.0,G2obj.G2VarObj(name)]]
843	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
844	for sel in Selections:
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
848	if 'riding' in constType:
849	pref = pid+pref
850	if 'AUiso' in pref:
851	parts = pref.split('AUiso')
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:
856	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
857	if not constr:
858	continue
859	if 'frac' in pref and 'riding' not in constType:
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
866	wx.CallAfter(OnPageChanged,None)
867
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
876	'''
877	#TODO: show symmetry generated constraints - no clue how to do this.
878	constSizer = wx.FlexGridSizer(0,6,0,0)
879	maxlen = 70 # characters before wrapping a constraint
880	for Id,item in enumerate(data[name]):
881	refineflag = False
882	helptext = ""
883	eqString = ['',]
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
892	constEdit = wx.Button(pageDisplay,-1,'Edit',style=wx.BU_EXACTFIT)
893	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
894	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
895	Indx[constEdit.GetId()] = [Id,name]
896	if item[-1] == 'f':
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"
901	for term in item[:-3]:
902	var = str(term[1])
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)
912	eqString[-1] += '%.3f*%s '%(m,var)
913	varMean = G2obj.fmtVarDescr(var)
914	helptext += "\n" + var + " ("+ varMean + ")"
915	if '_Explain' in data:
916	if data['_Explain'].get(item[-3]):
917	helptext += '\n\n'
918	helptext += data['_Explain'][item[-3]]
919	# typeString = 'NEWVAR'
920	# if item[-3]:
921	# eqString[-1] += ' = '+item[-3]
922	# else:
923	# eqString[-1] += ' = New Variable'
924	if item[-3]:
925	typeString = item[-3] + ' = '
926	else:
927	typeString = 'New Variable = '
928	#print 'refine',item[-2]
929	refineflag = True
930	elif item[-1] == 'c':
931	helptext = "The following variables constrained to equal a constant:"
932	for term in item[:-3]:
933	var = str(term[1])
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] += ' - '
941	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
942	varMean = G2obj.fmtVarDescr(var)
943	helptext += "\n" + var + " ("+ varMean + ")"
944	typeString = 'CONST'
945	eqString[-1] += ' = '+str(item[-3])
946	elif item[-1] == 'e':
947	helptext = "The following variables are set to be equivalent, noting multipliers:"
948	for term in item[:-3]:
949	var = str(term[1])
950	if term[0] == 0: term[0] = 1.0
951	if len(eqString[-1]) > maxlen:
952	eqString.append(' ')
953	if eqString[-1] == '':
954	eqString[-1] += var+' '
955	first = term[0]
956	else:
957	eqString[-1] += ' = %.3f*%s '%(first/term[0],var)
958	varMean = G2obj.fmtVarDescr(var)
959	helptext += "\n" + var + " ("+ varMean + ")"
960	typeString = 'EQUIV'
961	else:
962	print 'Unexpected constraint',item
963
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]
971	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
972	if helptext:
973	ch = G2G.HelpButton(pageDisplay,helptext)
974	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
975	else:
976	constSizer.Add((-1,-1))
977	if refineflag:
978	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
979	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
980	else:
981	constSizer.Add((-1,-1))
982	constSizer.Add(wx.StaticText(pageDisplay,-1,typeString),
983	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
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)
991	return constSizer
992
993	def OnConstDel(event):
994	'Delete a constraint'
995	Obj = event.GetEventObject()
996	Id,name = Indx[Obj.GetId()]
997	del(data[name][Id])
998	wx.CallAfter(OnPageChanged,None)
999
1000	def OnConstEdit(event):
1001	'''Called to edit an individual contraint in response to a
1002	click on its Edit button
1003	'''
1004	Obj = event.GetEventObject()
1005	Id,name = Indx[Obj.GetId()]
1006	if data[name][Id][-1] == 'f':
1007	items = data[name][Id][:-3]
1008	constType = 'New Variable'
1009	if data[name][Id][-3]:
1010	varname = data[name][Id][-3]
1011	else:
1012	varname = ""
1013	lbl = 'Enter value for each term in constraint; sum = new variable'
1014	dlg = ConstraintDialog(G2frame,constType,lbl,items,
1015	varname=varname,varyflag=data[name][Id][-2])
1016	elif data[name][Id][-1] == 'c':
1017	items = data[name][Id][:-3]+[
1018	[data[name][Id][-3],'fixed value =']]
1019	constType = 'Constraint'
1020	lbl = 'Edit value for each term in constant constraint sum'
1021	dlg = ConstraintDialog(G2frame,constType,lbl,items)
1022	elif data[name][Id][-1] == 'e':
1023	items = data[name][Id][:-3]
1024	constType = 'Equivalence'
1025	lbl = 'The following terms are set to be equal:'
1026	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
1027	else:
1028	return
1029	try:
1030	prev = data[name][Id][:]
1031	if dlg.ShowModal() == wx.ID_OK:
1032	result = dlg.GetData()
1033	for i in range(len(data[name][Id][:-3])):
1034	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
1035	data[name][Id][i] = list(data[name][Id][i])
1036	data[name][Id][i][0] = result[i][0]
1037	if data[name][Id][-1] == 'c':
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:
1046	data[name][Id][-3] = varname
1047	else:
1048	data[name][Id][-3] = ''
1049	data[name][Id][-2] = dlg.newvar[1]
1050	if not CheckChangedConstraint():
1051	data[name][Id] = prev
1052	except:
1053	import traceback
1054	print traceback.format_exc()
1055	finally:
1056	dlg.Destroy()
1057	wx.CallAfter(OnPageChanged,None)
1058
1059	def UpdateConstraintPanel(panel,typ):
1060	'''Update the contents of the selected Constraint
1061	notebook tab. Called in :func:`OnPageChanged`
1062	'''
1063	if panel.GetSizer(): panel.GetSizer().Clear(True)
1064	Siz = wx.BoxSizer(wx.VERTICAL)
1065	Siz.Add((5,5),0)
1066	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
1067	panel.SetSizer(Siz,True)
1068	Size = Siz.GetMinSize()
1069	Size[0] += 40
1070	Size[1] = max(Size[1],450) + 20
1071	panel.SetSize(Size)
1072	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1073	panel.Show()
1074
1075	def OnPageChanged(event):
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	'''
1079	if event: #page change event!
1080	page = event.GetSelection()
1081	else: # called directly, get current page
1082	page = G2frame.constr.GetSelection()
1083	#G2frame.constr.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1084	G2frame.constr.ChangeSelection(page)
1085	text = G2frame.constr.GetPageText(page)
1086	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1087	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1088	if text == 'Histogram/Phase':
1089	G2frame.Page = [page,'hap']
1090	UpdateConstraintPanel(HAPConstr,'HAP')
1091	elif text == 'Histogram':
1092	G2frame.Page = [page,'hst']
1093	UpdateConstraintPanel(HistConstr,'Hist')
1094	elif text == 'Phase':
1095	G2frame.Page = [page,'phs']
1096	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1097	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
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')
1103	elif text == 'Global':
1104	G2frame.Page = [page,'glb']
1105	UpdateConstraintPanel(GlobalConstr,'Global')
1106
1107	def RaisePage(event):
1108	'Respond to a "select tab" menu button'
1109	try:
1110	i = (G2G.wxID_CONSPHASE,
1111	G2G.wxID_CONSHAP,
1112	G2G.wxID_CONSHIST,
1113	G2G.wxID_CONSGLOBAL).index(event.GetId())
1114	G2frame.constr.SetSelection(i)
1115	wx.CallAfter(OnPageChanged,None)
1116	except ValueError:
1117	print('Unexpected event in RaisePage')
1118
1119	def SetStatusLine(text):
1120	G2frame.GetStatusBar().SetStatusText(text,1)
1121
1122	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1123	#G2frame.SetLabel(G2frame.GetLabel().split('\|\|')[0]+' \|\| '+'Constraints')
1124	G2frame.SetTitle('Constraints')
1125	SetStatusLine('')
1126
1127	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2G.wxID_CONSTRAINTADD)
1128	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1129	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1130	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1131	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1132	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1133	# tab commands
1134	for id in (G2G.wxID_CONSPHASE,
1135	G2G.wxID_CONSHAP,
1136	G2G.wxID_CONSHIST,
1137	G2G.wxID_CONSGLOBAL):
1138	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1139
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)
1143	# note that order of pages is hard-coded in RaisePage
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')
1152	wx.CallAfter(OnPageChanged,None)
1153	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1154	# validate all the constrants -- should not see any errors here normally
1155	allcons = []
1156	for key in data:
1157	if key.startswith('_'): continue
1158	allcons += data[key]
1159	if not len(allcons): return
1160	G2mv.InitVars()
1161	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
1162	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
1163	if errmsg:
1164	G2frame.ErrorDialog('Constraint Error','Error in constraints:\n'+errmsg,
1165	parent=G2frame)
1166	elif warnmsg:
1167	print 'Unexpected contraint warning:\n',warnmsg
1168
1169	################################################################################
1170	#### Make nuclear-magnetic phase constraints - called by OnTransform in G2phsGUI
1171	################################################################################
1172
1173	def MagConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1174	'''Add constraints for new magnetic phase created via transformation of old
1175	nuclear one
1176	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1177	'''
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
1195	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1196	UseList = newPhase['Histograms']
1197	detTrans = np.abs(nl.det(Trans))
1198	invTrans = nl.inv(Trans)
1199	# print 'invTrans',invTrans
1200	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1201
1202	opId = oldPhase['pId']
1203	npId = newPhase['pId']
1204	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1205	nAtoms = newPhase['Atoms']
1206	oSGData = oldPhase['General']['SGData']
1207	nSGData = newPhase['General']['SGData']
1208	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1209	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1210	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1211	constraints = G2frame.GPXtree.GetItemPyData(item)
1212	# GSASIIpath.IPyBreak()
1213	parmDict = {}
1214	varyList = []
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']]
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]]
1249	Axes = ['a','b','c']
1250	Holds = []
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)]
1256	DepCons = []
1257	for iat in range(3):
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):
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)
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)
1272	DepCons.append([Trans[Aid[0],Aid[0]]*Trans[Aid[1],Aid[1]],G2obj.G2VarObj(parm)])
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'])
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
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'])
1295
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],}
1312
1313	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1314	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1315	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1316	VectorRBDisplay = wx.Panel(VectorRB)
1317	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1318	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1319	ResidueRBDisplay = wx.Panel(ResidueRB)
1320	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1321
1322	def OnPageChanged(event):
1323	global resList
1324	resList = []
1325	if event: #page change event!
1326	page = event.GetSelection()
1327	else:
1328	page = G2frame.rbBook.GetSelection()
1329	#G2frame.rbBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1330	G2frame.rbBook.ChangeSelection(page)
1331	text = G2frame.rbBook.GetPageText(page)
1332	if text == 'Vector rigid bodies':
1333	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1334	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1335	G2frame.Page = [page,'vrb']
1336	UpdateVectorRB()
1337	elif text == 'Residue rigid bodies':
1338	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1339	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1340	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1341	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1342	G2frame.Page = [page,'rrb']
1343	UpdateResidueRB()
1344
1345	def getMacroFile(macName):
1346	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1347	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1348	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1349	style=wx.OPEN \| wx.CHANGE_DIR)
1350	try:
1351	if dlg.ShowModal() == wx.ID_OK:
1352	macfile = dlg.GetPath()
1353	macro = open(macfile,'Ur')
1354	head = macro.readline()
1355	if macName not in head:
1356	print head
1357	print '** ERROR - wrong restraint macro file selected, try again **'
1358	macro = []
1359	else: # cancel was pressed
1360	macro = []
1361	finally:
1362	dlg.Destroy()
1363	return macro #advanced past 1st line
1364
1365	def getTextFile():
1366	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1367	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1368	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1369	wx.OPEN \| wx.CHANGE_DIR)
1370	try:
1371	if dlg.ShowModal() == wx.ID_OK:
1372	txtfile = dlg.GetPath()
1373	ext = os.path.splitext(txtfile)[1]
1374	text = open(txtfile,'Ur')
1375	else: # cancel was pressed
1376	ext = ''
1377	text = []
1378	finally:
1379	dlg.Destroy()
1380	if 'ent' in ext:
1381	ext = '.pdb'
1382	return text,ext.lower()
1383
1384	def OnImportRigidBody(event):
1385	page = G2frame.rbBook.GetSelection()
1386	if 'Vector' in G2frame.rbBook.GetPageText(page):
1387	pass
1388	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1389	ImportResidueRB()
1390
1391	def AddVectorRB(event):
1392	AtInfo = data['Vector']['AtInfo']
1393	dlg = MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1394	if dlg.ShowModal() == wx.ID_OK:
1395	nAtoms,nTrans = dlg.GetValues()
1396	rbId = ran.randint(0,sys.maxint)
1397	vecMag = [1.0 for i in range(nTrans)]
1398	vecRef = [False for i in range(nTrans)]
1399	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1400	rbTypes = ['C' for i in range(nAtoms)]
1401	Info = G2elem.GetAtomInfo('C')
1402	AtInfo['C'] = [Info['Drad'],Info['Color']]
1403	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1404	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1405	data['RBIds']['Vector'].append(rbId)
1406	dlg.Destroy()
1407	UpdateVectorRB()
1408
1409	def AddResidueRB(event):
1410	AtInfo = data['Residue']['AtInfo']
1411	macro = getMacroFile('rigid body')
1412	if not macro:
1413	return
1414	macStr = macro.readline()
1415	while macStr:
1416	items = macStr.split()
1417	if 'I' == items[0]:
1418	rbId = ran.randint(0,sys.maxint)
1419	rbName = items[1]
1420	rbTypes = []
1421	rbXYZ = []
1422	rbSeq = []
1423	atNames = []
1424	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1425	for iAtm in range(nAtms):
1426	macStr = macro.readline().split()
1427	atName = macStr[0]
1428	atType = macStr[1]
1429	atNames.append(atName)
1430	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1431	rbTypes.append(atType)
1432	if atType not in AtInfo:
1433	Info = G2elem.GetAtomInfo(atType)
1434	AtInfo[atType] = [Info['Drad'],Info['Color']]
1435	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1436	for iSeq in range(nSeq):
1437	macStr = macro.readline().split()
1438	mSeq = int(macStr[0])
1439	for jSeq in range(mSeq):
1440	macStr = macro.readline().split()
1441	iBeg = int(macStr[0])-1
1442	iFin = int(macStr[1])-1
1443	angle = 0.0
1444	nMove = int(macStr[2])
1445	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1446	rbSeq.append([iBeg,iFin,angle,iMove])
1447	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1448	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1449	'SelSeq':[0,0],'useCount':0}
1450	data['RBIds']['Residue'].append(rbId)
1451	print 'Rigid body '+rbName+' added'
1452	macStr = macro.readline()
1453	macro.close()
1454	UpdateResidueRB()
1455
1456	def ImportResidueRB():
1457	AtInfo = data['Residue']['AtInfo']
1458	text,ext = getTextFile()
1459	if not text:
1460	return
1461	rbId = ran.randint(0,sys.maxint)
1462	rbTypes = []
1463	rbXYZ = []
1464	atNames = []
1465	txtStr = text.readline()
1466	if 'xyz' in ext:
1467	txtStr = text.readline()
1468	txtStr = text.readline()
1469	elif 'mol2' in ext:
1470	while 'ATOM' not in txtStr:
1471	txtStr = text.readline()
1472	txtStr = text.readline()
1473	elif 'pdb' in ext:
1474	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1475	txtStr = text.readline()
1476	#print txtStr
1477	items = txtStr.split()
1478	while len(items):
1479	if 'txt' in ext:
1480	atName = items[0]
1481	atType = items[1]
1482	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1483	elif 'xyz' in ext:
1484	atType = items[0]
1485	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1486	atName = atType+str(len(rbXYZ))
1487	elif 'mol2' in ext:
1488	atType = items[1]
1489	atName = items[1]+items[0]
1490	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1491	elif 'pdb' in ext:
1492	atType = items[-1]
1493	atName = items[2]
1494	xyz = txtStr[30:55].split()
1495	rbXYZ.append([float(x) for x in xyz])
1496	atNames.append(atName)
1497	rbTypes.append(atType)
1498	if atType not in AtInfo:
1499	Info = G2elem.GetAtomInfo(atType)
1500	AtInfo[atType] = [Info['Drad'],Info['Color']]
1501	txtStr = text.readline()
1502	if 'mol2' in ext and 'BOND' in txtStr:
1503	break
1504	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1505	break
1506	items = txtStr.split()
1507	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1508	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1509	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1510	data['RBIds']['Residue'].append(rbId)
1511	print 'Rigid body UNKRB added'
1512	text.close()
1513	UpdateResidueRB()
1514
1515	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1516	Radii = []
1517	for Atype in atTypes:
1518	Radii.append(AtInfo[Atype][0])
1519	Radii = np.array(Radii)
1520	Neigh = []
1521	Dx = XYZ-XYZ[Orig]
1522	dist = np.sqrt(np.sum(Dx**2,axis=1))
1523	sumR = Radii[Orig]+Radii
1524	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1525	for j in IndB[0]:
1526	if j != Orig:
1527	Neigh.append(atNames[j])
1528	return Neigh
1529
1530	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1531	NeighDict = {}
1532	for iat,xyz in enumerate(atNames):
1533	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1534	return NeighDict
1535
1536	def FindRiding(Orig,Pivot,NeighDict):
1537	riding = [Orig,Pivot]
1538	iAdd = 1
1539	new = True
1540	while new:
1541	newAtms = NeighDict[riding[iAdd]]
1542	for At in newAtms:
1543	new = False
1544	if At not in riding:
1545	riding.append(At)
1546	new = True
1547	iAdd += 1
1548	if iAdd < len(riding):
1549	new = True
1550	return riding[2:]
1551
1552	def OnDefineTorsSeq(event):
1553	rbKeys = data['Residue'].keys()
1554	rbKeys.remove('AtInfo')
1555	rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
1556	rbIds = dict(zip(rbNames,rbKeys))
1557	rbNames.sort()
1558	rbId = 0
1559	if len(rbNames) == 0:
1560	print 'There are no rigid bodies defined'
1561	G2frame.ErrorDialog('No rigid bodies','There are no rigid bodies defined',
1562	parent=G2frame)
1563	return
1564	elif len(rbNames) > 1:
1565	dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames)
1566	if dlg.ShowModal() == wx.ID_OK:
1567	sel = dlg.GetSelection()
1568	rbId = rbIds[rbNames[sel]]
1569	rbData = data['Residue'][rbId]
1570	dlg.Destroy()
1571	else:
1572	rbId = rbIds[rbNames[0]]
1573	rbData = data['Residue'][rbId]
1574	if not len(rbData):
1575	return
1576	atNames = rbData['atNames']
1577	AtInfo = data['Residue']['AtInfo']
1578	atTypes = rbData['rbTypes']
1579	XYZ = rbData['rbXYZ']
1580	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1581	TargList = []
1582	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1583	if dlg.ShowModal() == wx.ID_OK:
1584	Orig = dlg.GetSelection()
1585	TargList = neighDict[atNames[Orig]]
1586	dlg.Destroy()
1587	if not len(TargList):
1588	return
1589	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1590	if dlg.ShowModal() == wx.ID_OK:
1591	Piv = atNames.index(TargList[dlg.GetSelection()])
1592	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1593	Riding = []
1594	for atm in riding:
1595	Riding.append(atNames.index(atm))
1596	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1597	dlg.Destroy()
1598	UpdateResidueRB()
1599
1600	def UpdateVectorRB(Scroll=0):
1601	AtInfo = data['Vector']['AtInfo']
1602	refChoice = {}
1603	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1604	if GSASIIpath.GetConfigValue('debug'):
1605	print 'wx error: Rigid Body/Status not cleanly deleted after Refine'
1606	return
1607	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1608	def rbNameSizer(rbId,rbData):
1609
1610	def OnRBName(event):
1611	event.Skip()
1612	Obj = event.GetEventObject()
1613	rbData['RBname'] = Obj.GetValue()
1614
1615	def OnDelRB(event):
1616	Obj = event.GetEventObject()
1617	rbId = Indx[Obj.GetId()]
1618	if rbId in data['Vector']:
1619	del data['Vector'][rbId]
1620	data['RBIds']['Vector'].remove(rbId)
1621	rbData['useCount'] -= 1
1622	wx.CallAfter(UpdateVectorRB)
1623
1624	def OnPlotRB(event):
1625	Obj = event.GetEventObject()
1626	Obj.SetValue(False)
1627	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1628
1629	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1630	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1631	0,wx.ALIGN_CENTER_VERTICAL)
1632	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1633	Indx[RBname.GetId()] = rbId
1634	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1635	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1636	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1637	nameSizer.Add((5,0),)
1638	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1639	Indx[plotRB.GetId()] = rbId
1640	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1641	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1642	nameSizer.Add((5,0),)
1643	if not rbData['useCount']:
1644	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1645	Indx[delRB.GetId()] = rbId
1646	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1647	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1648	return nameSizer
1649
1650	def rbRefAtmSizer(rbId,rbData):
1651
1652	def OnRefSel(event):
1653	Obj = event.GetEventObject()
1654	iref = Indx[Obj.GetId()]
1655	sel = Obj.GetValue()
1656	rbData['rbRef'][iref] = atNames.index(sel)
1657	FillRefChoice(rbId,rbData)
1658
1659	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1660	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1661	rbRef = rbData.get('rbRef',[0,1,2,False])
1662	rbData['rbRef'] = rbRef
1663	if rbData['useCount']:
1664	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1665	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1666	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1667	else:
1668	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1669	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1670	for i in range(3):
1671	choices = [atNames[j] for j in refChoice[rbId][i]]
1672	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1673	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1674	refSel.SetValue(atNames[rbRef[i]])
1675	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1676	Indx[refSel.GetId()] = i
1677	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1678	return refAtmSizer
1679
1680	def rbVectMag(rbId,imag,rbData):
1681
1682	def OnRBVectorMag(event):
1683	event.Skip()
1684	Obj = event.GetEventObject()
1685	rbId,imag = Indx[Obj.GetId()]
1686	try:
1687	val = float(Obj.GetValue())
1688	if val <= 0.:
1689	raise ValueError
1690	rbData['VectMag'][imag] = val
1691	except ValueError:
1692	pass
1693	Obj.SetValue('%8.4f'%(val))
1694	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1695	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1696
1697	def OnRBVectorRef(event):
1698	Obj = event.GetEventObject()
1699	rbId,imag = Indx[Obj.GetId()]
1700	rbData['VectRef'][imag] = Obj.GetValue()
1701
1702	magSizer = wx.wx.BoxSizer(wx.HORIZONTAL)
1703	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1704	0,wx.ALIGN_CENTER_VERTICAL)
1705	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1706	Indx[magValue.GetId()] = [rbId,imag]
1707	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1708	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1709	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1710	magSizer.Add((5,0),)
1711	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1712	magref.SetValue(rbData['VectRef'][imag])
1713	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1714	Indx[magref.GetId()] = [rbId,imag]
1715	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1716	return magSizer
1717
1718	def rbVectors(rbId,imag,mag,XYZ,rbData):
1719
1720	def TypeSelect(event):
1721	AtInfo = data['Vector']['AtInfo']
1722	r,c = event.GetRow(),event.GetCol()
1723	if vecGrid.GetColLabelValue(c) == 'Type':
1724	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1725	if PE.ShowModal() == wx.ID_OK:
1726	if PE.Elem != 'None':
1727	El = PE.Elem.strip().lower().capitalize()
1728	if El not in AtInfo:
1729	Info = G2elem.GetAtomInfo(El)
1730	AtInfo[El] = [Info['Drad'],Info['Color']]
1731	rbData['rbTypes'][r] = El
1732	vecGrid.SetCellValue(r,c,El)
1733	PE.Destroy()
1734	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1735
1736	def ChangeCell(event):
1737	r,c = event.GetRow(),event.GetCol()
1738	if r >= 0 and (0 <= c < 3):
1739	try:
1740	val = float(vecGrid.GetCellValue(r,c))
1741	rbData['rbVect'][imag][r][c] = val
1742	except ValueError:
1743	pass
1744	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1745	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1746
1747	vecSizer = wx.BoxSizer()
1748	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1749	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1750	table = []
1751	rowLabels = []
1752	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1753	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1754	rowLabels.append(str(ivec))
1755	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1756	vecGrid = G2G.GSGrid(VectorRBDisplay)
1757	vecGrid.SetTable(vecTable, True)
1758	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1759	if not imag:
1760	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1761	attr = wx.grid.GridCellAttr()
1762	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1763	for c in range(3):
1764	vecGrid.SetColAttr(c, attr)
1765	for row in range(vecTable.GetNumberRows()):
1766	if imag:
1767	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1768	for col in [4,5,6]:
1769	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1770	# vecGrid.SetScrollRate(0,0)
1771	vecGrid.AutoSizeColumns(False)
1772	vecSizer.Add(vecGrid)
1773	return vecSizer
1774
1775	def FillRefChoice(rbId,rbData):
1776	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1777
1778	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1779	for i in range(3):
1780	choiceIds.remove(rbRef[i])
1781	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1782	for i in range(3):
1783	refChoice[rbId][i].append(rbRef[i])
1784	refChoice[rbId][i].sort()
1785
1786	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
1787	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1788	for rbId in data['RBIds']['Vector']:
1789	if rbId != 'AtInfo':
1790	rbData = data['Vector'][rbId]
1791	FillRefChoice(rbId,rbData)
1792	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1793	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1794	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1795	for imag,mag in enumerate(rbData['VectMag']):
1796	XYZ += mag*rbData['rbVect'][imag]
1797	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1798	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1799	VectorRBSizer.Add((5,5),0)
1800	data['Vector'][rbId]['rbXYZ'] = XYZ
1801	VectorRBSizer.Layout()
1802	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1803	Size = VectorRBSizer.GetMinSize()
1804	Size[0] += 40
1805	Size[1] = max(Size[1],450) + 20
1806	VectorRBDisplay.SetSize(Size)
1807	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1808	VectorRB.Scroll(0,Scroll)
1809
1810	def UpdateResidueRB():
1811	AtInfo = data['Residue']['AtInfo']
1812	refChoice = {}
1813	RefObjs = []
1814
1815	def rbNameSizer(rbId,rbData):
1816
1817	def OnRBName(event):
1818	Obj = event.GetEventObject()
1819	rbData['RBname'] = Obj.GetValue()
1820
1821	def OnDelRB(event):
1822	Obj = event.GetEventObject()
1823	rbId = Indx[Obj.GetId()]
1824	if rbId in data['Residue']:
1825	del data['Residue'][rbId]
1826	data['RBIds']['Residue'].remove(rbId)
1827	wx.CallAfter(UpdateResidueRB)
1828
1829	def OnPlotRB(event):
1830	Obj = event.GetEventObject()
1831	Obj.SetValue(False)
1832	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1833
1834	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1835	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
1836	0,wx.ALIGN_CENTER_VERTICAL)
1837	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
1838	Indx[RBname.GetId()] = rbId
1839	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1840	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1841	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1842	nameSizer.Add((5,0),)
1843	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
1844	Indx[plotRB.GetId()] = rbId
1845	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1846	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1847	nameSizer.Add((5,0),)
1848	if not rbData['useCount']:
1849	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
1850	Indx[delRB.GetId()] = rbId
1851	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1852	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1853	return nameSizer
1854
1855	def rbResidues(rbId,rbData):
1856
1857	def TypeSelect(event):
1858	AtInfo = data['Residue']['AtInfo']
1859	r,c = event.GetRow(),event.GetCol()
1860	if vecGrid.GetColLabelValue(c) == 'Type':
1861	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1862	if PE.ShowModal() == wx.ID_OK:
1863	if PE.Elem != 'None':
1864	El = PE.Elem.strip().lower().capitalize()
1865	if El not in AtInfo:
1866	Info = G2elem.GetAtomInfo(El)
1867	AtInfo[El] = [Info['Drad']['Color']]
1868	rbData['rbTypes'][r] = El
1869	vecGrid.SetCellValue(r,c,El)
1870	PE.Destroy()
1871
1872	def ChangeCell(event):
1873	r,c = event.GetRow(),event.GetCol()
1874	if r >= 0 and (0 <= c < 3):
1875	try:
1876	val = float(vecGrid.GetCellValue(r,c))
1877	rbData['rbXYZ'][r][c] = val
1878	except ValueError:
1879	pass
1880
1881	def RowSelect(event):
1882	r,c = event.GetRow(),event.GetCol()
1883	if c < 0: #only row clicks
1884	for vecgrid in resList:
1885	vecgrid.ClearSelection()
1886	vecGrid.SelectRow(r,True)
1887
1888	def OnRefSel(event):
1889	Obj = event.GetEventObject()
1890	iref,res,jref = Indx[Obj.GetId()]
1891	sel = Obj.GetValue()
1892	ind = atNames.index(sel)
1893	rbData['rbRef'][iref] = ind
1894	FillRefChoice(rbId,rbData)
1895	for i,ref in enumerate(RefObjs[jref]):
1896	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
1897	ref.SetValue(atNames[rbData['rbRef'][i]])
1898	if not iref: #origin change
1899	rbXYZ = rbData['rbXYZ']
1900	rbXYZ -= rbXYZ[ind]
1901	res.ClearSelection()
1902	resTable = res.GetTable()
1903	for r in range(res.GetNumberRows()):
1904	row = resTable.GetRowValues(r)
1905	row[2:4] = rbXYZ[r]
1906	resTable.SetRowValues(r,row)
1907	res.ForceRefresh()
1908	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1909
1910	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1911	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
1912	table = []
1913	rowLabels = []
1914	for ivec,xyz in enumerate(rbData['rbXYZ']):
1915	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
1916	rowLabels.append(str(ivec))
1917	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1918	vecGrid = G2G.GSGrid(ResidueRBDisplay)
1919	Indx[vecGrid.GetId()] = rbId
1920	resList.append(vecGrid)
1921	vecGrid.SetTable(vecTable, True)
1922	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1923	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1924	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1925	attr = wx.grid.GridCellAttr()
1926	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1927	for c in range(3):
1928	vecGrid.SetColAttr(c, attr)
1929	for row in range(vecTable.GetNumberRows()):
1930	for col in range(5):
1931	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1932	# vecGrid.SetScrollRate(0,0)
1933	vecGrid.AutoSizeColumns(False)
1934	vecSizer = wx.BoxSizer()
1935	vecSizer.Add(vecGrid)
1936
1937	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1938	atNames = rbData['atNames']
1939	rbRef = rbData['rbRef']
1940	if rbData['rbRef'][3] or rbData['useCount']:
1941	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1942	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1943	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1944	else:
1945	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1946	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1947	refObj = [0,0,0]
1948	for i in range(3):
1949	choices = [atNames[j] for j in refChoice[rbId][i]]
1950	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
1951	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1952	refSel.SetValue(atNames[rbRef[i]])
1953	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1954	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
1955	refObj[i] = refSel
1956	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1957	RefObjs.append(refObj)
1958
1959	mainSizer = wx.BoxSizer(wx.VERTICAL)
1960	mainSizer.Add(refAtmSizer)
1961	mainSizer.Add(vecSizer)
1962	return mainSizer
1963
1964	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
1965
1966	def ChangeAngle(event):
1967	event.Skip()
1968	Obj = event.GetEventObject()
1969	rbId,Seq = Indx[Obj.GetId()][:2]
1970	val = Seq[2]
1971	try:
1972	val = float(Obj.GetValue())
1973	Seq[2] = val
1974	except ValueError:
1975	pass
1976	Obj.SetValue('%8.2f'%(val))
1977	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
1978
1979	def OnRadBtn(event):
1980	Obj = event.GetEventObject()
1981	Seq,iSeq,angId = Indx[Obj.GetId()]
1982	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
1983	angSlide.SetValue(int(100*Seq[2]))
1984
1985	def OnDelBtn(event):
1986	Obj = event.GetEventObject()
1987	rbId,Seq = Indx[Obj.GetId()]
1988	data['Residue'][rbId]['rbSeq'].remove(Seq)
1989	wx.CallAfter(UpdateResidueRB)
1990
1991	seqSizer = wx.FlexGridSizer(0,5,2,2)
1992	seqSizer.AddGrowableCol(3,0)
1993	iBeg,iFin,angle,iMove = Seq
1994	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
1995	if not iSeq:
1996	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
1997	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
1998	else:
1999	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2000	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2001	seqSizer.Add(radBt)
2002	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2003	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2004	seqSizer.Add(delBt)
2005	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2006	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2007	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2008	Indx[delBt.GetId()] = [rbId,Seq]
2009	Indx[ang.GetId()] = [rbId,Seq,ang]
2010	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2011	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2012	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2013	atms = ''
2014	for i in iMove:
2015	atms += ' %s,'%(atNames[i])
2016	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2017	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2018	return seqSizer
2019
2020	def SlideSizer():
2021
2022	def OnSlider(event):
2023	Obj = event.GetEventObject()
2024	rbData = Indx[Obj.GetId()]
2025	iSeq,angId = rbData['SelSeq']
2026	val = float(Obj.GetValue())/100.
2027	rbData['rbSeq'][iSeq][2] = val
2028	Indx[angId][2].SetValue('%8.2f'%(val))
2029	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2030
2031	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2032	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2033	iSeq,angId = rbData['SelSeq']
2034	angSlide = wx.Slider(ResidueRBDisplay,-1,
2035	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2036	style=wx.SL_HORIZONTAL)
2037	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2038	Indx[angSlide.GetId()] = rbData
2039	slideSizer.Add(angSlide,0)
2040	return slideSizer,angSlide
2041
2042	def FillRefChoice(rbId,rbData):
2043	choiceIds = [i for i in range(len(rbData['atNames']))]
2044	for seq in rbData['rbSeq']:
2045	for i in seq[3]:
2046	try:
2047	choiceIds.remove(i)
2048	except ValueError:
2049	pass
2050	rbRef = rbData['rbRef']
2051	for i in range(3):
2052	try:
2053	choiceIds.remove(rbRef[i])
2054	except ValueError:
2055	pass
2056	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2057	for i in range(3):
2058	refChoice[rbId][i].append(rbRef[i])
2059	refChoice[rbId][i].sort()
2060
2061	ResidueRBDisplay.DestroyChildren()
2062	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2063	for rbId in data['RBIds']['Residue']:
2064	rbData = data['Residue'][rbId]
2065	FillRefChoice(rbId,rbData)
2066	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2067	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2068	ResidueRBSizer.Add((5,5),0)
2069	if rbData['rbSeq']:
2070	slideSizer,angSlide = SlideSizer()
2071	if len(rbData['rbSeq']):
2072	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2073	'Sel Del Bond Angle Riding atoms'),
2074	0,wx.ALIGN_CENTER_VERTICAL)
2075	for iSeq,Seq in enumerate(rbData['rbSeq']):
2076	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2077	if rbData['rbSeq']:
2078	ResidueRBSizer.Add(slideSizer,)
2079	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,100*'-'))
2080
2081	ResidueRBSizer.Add((5,25),)
2082	ResidueRBSizer.Layout()
2083	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2084	Size = ResidueRBSizer.GetMinSize()
2085	Size[0] += 40
2086	Size[1] = max(Size[1],450) + 20
2087	ResidueRBDisplay.SetSize(Size)
2088	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2089
2090	def SetStatusLine(text):
2091	G2frame.GetStatusBar().SetStatusText(text,1)
2092
2093	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2094	G2frame.SetTitle('Rigid bodies')
2095	SetStatusLine('')
2096	UpdateVectorRB()
2097	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2098	wx.CallAfter(OnPageChanged,None)

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