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source: trunk/GSASIIconstrGUI.py @ 2544

Last change on this file since 2544 was 2544, checked in by vondreele, 7 years ago
major cleanup of unused variables, etc.
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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2016-11-21 22:40:02 +0000 (Mon, 21 Nov 2016) $
5	# $Author: vondreele $
6	# $Revision: 2544 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 2544 2016-11-21 22:40:02Z 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 wx.lib.scrolledpanel as wxscroll
21	import time
22	import random as ran
23	import numpy as np
24	import numpy.ma as ma
25	import numpy.linalg as nl
26	import os.path
27	import GSASIIpath
28	GSASIIpath.SetVersionNumber("$Revision: 2544 $")
29	import GSASIIElem as G2elem
30	import GSASIIElemGUI as G2elemGUI
31	import GSASIIstrIO as G2stIO
32	import GSASIImapvars as G2mv
33	import GSASIImath as G2mth
34	import GSASIIlattice as G2lat
35	import GSASIIgrid as G2gd
36	import GSASIIctrls as G2G
37	import GSASIIplot as G2plt
38	import GSASIIobj as G2obj
39	import GSASIIspc as G2spc
40	VERY_LIGHT_GREY = wx.Colour(235,235,235)
41
42	class MultiIntegerDialog(wx.Dialog):
43	'''Input a series of integers based on prompts
44	'''
45	def __init__(self,parent,title,prompts,values):
46	wx.Dialog.__init__(self,parent,-1,title,
47	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
48	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
49	self.values = values
50	self.prompts = prompts
51	self.Draw()
52
53	def Draw(self):
54
55	def OnValItem(event):
56	event.Skip()
57	Obj = event.GetEventObject()
58	ind = Indx[Obj.GetId()]
59	try:
60	val = int(Obj.GetValue())
61	if val <= 0:
62	raise ValueError
63	except ValueError:
64	val = self.values[ind]
65	self.values[ind] = val
66	Obj.SetValue('%d'%(val))
67
68	self.panel.Destroy()
69	self.panel = wx.Panel(self)
70	mainSizer = wx.BoxSizer(wx.VERTICAL)
71	Indx = {}
72	for ival,[prompt,value] in enumerate(zip(self.prompts,self.values)):
73	mainSizer.Add(wx.StaticText(self.panel,-1,prompt),0,wx.ALIGN_CENTER)
74	valItem = wx.TextCtrl(self.panel,-1,value='%d'%(value),style=wx.TE_PROCESS_ENTER)
75	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
76	Indx[valItem.GetId()] = ival
77	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
78	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
79	OkBtn = wx.Button(self.panel,-1,"Ok")
80	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
81	CancelBtn = wx.Button(self.panel,-1,'Cancel')
82	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
83	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
84	btnSizer.Add((20,20),1)
85	btnSizer.Add(OkBtn)
86	btnSizer.Add(CancelBtn)
87	btnSizer.Add((20,20),1)
88	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
89	self.panel.SetSizer(mainSizer)
90	self.panel.Fit()
91	self.Fit()
92
93	def GetValues(self):
94	return self.values
95
96	def OnOk(self,event):
97	parent = self.GetParent()
98	parent.Raise()
99	self.EndModal(wx.ID_OK)
100
101	def OnCancel(self,event):
102	parent = self.GetParent()
103	parent.Raise()
104	self.EndModal(wx.ID_CANCEL)
105
106	class ConstraintDialog(wx.Dialog):
107	'''Window to edit Constraint values
108	'''
109	def __init__(self,parent,title,text,data,separator='*',varname="",varyflag=False):
110	wx.Dialog.__init__(self,parent,-1,'Edit '+title,
111	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
112	self.data = data[:]
113	self.newvar = [varname,varyflag]
114	panel = wx.Panel(self)
115	mainSizer = wx.BoxSizer(wx.VERTICAL)
116	topLabl = wx.StaticText(panel,-1,text)
117	mainSizer.Add((10,10),1)
118	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
119	mainSizer.Add((10,10),1)
120	dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2)
121	self.OkBtn = wx.Button(panel,wx.ID_OK)
122	for id in range(len(self.data)):
123	lbl1 = lbl = str(self.data[id][1])
124	if lbl[-1] != '=': lbl1 = lbl + ' ' + separator + ' '
125	name = wx.StaticText(panel,wx.ID_ANY,lbl1,
126	style=wx.ALIGN_RIGHT)
127	scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0,
128	typeHint=float,
129	OKcontrol=self.DisableOK)
130	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
131	dataGridSizer.Add(scale,0,wx.RIGHT,3)
132	if ':' in lbl:
133	dataGridSizer.Add(
134	wx.StaticText(panel,-1,G2obj.fmtVarDescr(lbl)),
135	0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
136	else:
137	dataGridSizer.Add((-1,-1))
138	if title == 'New Variable':
139	name = wx.StaticText(panel,wx.ID_ANY,"New variable's\nname (optional)",
140	style=wx.ALIGN_CENTER)
141	scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0,
142	typeHint=str,notBlank=False)
143	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
144	dataGridSizer.Add(scale,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
145	self.refine = wx.CheckBox(panel,label='Refine?')
146	self.refine.SetValue(self.newvar[1]==True)
147	self.refine.Bind(wx.EVT_CHECKBOX, self.OnCheckBox)
148	dataGridSizer.Add(self.refine,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
149
150	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
151	self.OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
152	self.OkBtn.SetDefault()
153	cancelBtn = wx.Button(panel,wx.ID_CANCEL)
154	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
155	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
156	btnSizer.Add((20,20),1)
157	btnSizer.Add(self.OkBtn)
158	btnSizer.Add((20,20),1)
159	btnSizer.Add(cancelBtn)
160	btnSizer.Add((20,20),1)
161
162	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
163	panel.SetSizer(mainSizer)
164	panel.Fit()
165	self.Fit()
166	self.CenterOnParent()
167
168	def DisableOK(self,setting):
169	if setting:
170	self.OkBtn.Enable()
171	else:
172	self.OkBtn.Disable()
173
174	def OnCheckBox(self,event):
175	self.newvar[1] = self.refine.GetValue()
176
177	def OnOk(self,event):
178	parent = self.GetParent()
179	parent.Raise()
180	self.EndModal(wx.ID_OK)
181
182	def OnCancel(self,event):
183	parent = self.GetParent()
184	parent.Raise()
185	self.EndModal(wx.ID_CANCEL)
186
187	def GetData(self):
188	return self.data
189
190	################################################################################
191	##### Constraints
192	################################################################################
193
194	def UpdateConstraints(G2frame,data):
195	'''Called when Constraints tree item is selected.
196	Displays the constraints in the data window
197	'''
198	if not data:
199	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
200	if 'Global' not in data: #patch
201	data['Global'] = []
202	# DEBUG code ########################################
203	#import GSASIIconstrGUI
204	#reload(GSASIIconstrGUI)
205	#reload(G2obj)
206	#reload(G2stIO)
207	#import GSASIIstrMain
208	#reload(GSASIIstrMain)
209	#reload(G2mv)
210	#reload(G2gd)
211	###################################################
212	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
213	G2obj.IndexAllIds(Histograms,Phases)
214	##################################################################################
215	# patch: convert old-style (str) variables in constraints to G2VarObj objects
216	for key,value in data.items():
217	if key.startswith('_'): continue
218	j = 0
219	for cons in value:
220	#print cons # DEBUG
221	for i in range(len(cons[:-3])):
222	if type(cons[i][1]) is str:
223	cons[i][1] = G2obj.G2VarObj(cons[i][1])
224	j += 1
225	if j:
226	print str(key) + ': '+str(j)+' variable(s) as strings converted to objects'
227	##################################################################################
228	rigidbodyDict = G2frame.PatternTree.GetItemPyData(
229	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
230	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
231	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
232	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','waveType','Vol','isMag',]
233	globalList = rbDict.keys()
234	globalList.sort()
235	try:
236	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
237	except KeyError:
238	G2frame.ErrorDialog('Constraint Error','You must run least squares at least once before setting constraints\n'+ \
239	'We suggest you refine scale factor first')
240	return
241
242	# create a list of the phase variables
243	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
244	phaseList = []
245	for item in phaseDict:
246	if item.split(':')[2] not in badPhaseParms:
247	phaseList.append(item)
248	phaseList.sort()
249	phaseAtNames = {}
250	phaseAtTypes = {}
251	TypeList = []
252	for item in phaseList:
253	Split = item.split(':')
254	if Split[2][:2] in ['AU','Af','dA','AM']:
255	Id = int(Split[0])
256	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
257	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
258	if phaseAtTypes[item] not in TypeList:
259	TypeList.append(phaseAtTypes[item])
260	else:
261	phaseAtNames[item] = ''
262	phaseAtTypes[item] = ''
263
264	# create a list of the hist*phase variables; include wildcards here
265	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
266	hapList = [i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)]
267	hapList.sort()
268	wildList = [] # list of variables with "*" for histogram number
269	for i in hapList:
270	s = i.split(':')
271	if s[1] == "": continue
272	s[1] = '*'
273	sj = ':'.join(s)
274	if sj not in wildList: wildList.append(sj)
275	#wildList.sort() # unneeded
276	hapList += wildList
277	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
278	histList = []
279	for item in histDict:
280	if item.split(':')[2] not in ['Omega','Type','Chi','Phi',
281	'Azimuth','Gonio. radius',
282	'Lam1','Lam2','Back','Temperature','Pressure',
283	'FreePrm1','FreePrm2','FreePrm3',
284	]:
285	histList.append(item)
286	histList.sort()
287	wildList = []
288	# for i in histList: # any reason to have this for hist constraints?
289	# s = i.split(':')
290	# if s[1] == "": continue
291	# s[1] = '*'
292	# sj = ':'.join(s)
293	# if sj not in wildList: wildList.append(sj)
294	# histList += wildList
295	Indx = {}
296	G2frame.Page = [0,'phs']
297
298	def FindEquivVarb(name,nameList):
299	'Creates a list of variables appropriate to constrain with name'
300	outList = []
301	#phlist = []
302	items = name.split(':')
303	namelist = [items[2],]
304	if 'dA' in name:
305	namelist = ['dAx','dAy','dAz']
306	elif 'AU' in name:
307	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
308	elif 'AM' in name:
309	namelist = ['AMx','AMy','AMz']
310	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
311	namelist = ['A0','A1','A2','A3','A4','A5']
312	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
313	namelist = ['D11','D22','D33','D12','D13','D23']
314	elif 'Tm' in name:
315	namelist = ['Tmin','Tmax']
316	elif 'RB' in name:
317	rbfx = 'RB'+items[2][2]
318	if 'T' in name and 'Tr' not in name:
319	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
320	if 'L' in name:
321	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
322	if 'S' in name:
323	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
324	if 'U' in name:
325	namelist = [rbfx+'U',]
326
327	for item in nameList:
328	keys = item.split(':')
329	#if keys[0] not in phlist:
330	# phlist.append(keys[0])
331	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
332	keys[1] = '*'
333	mitem = ':'.join(keys)
334	if mitem == name: continue
335	if mitem not in outList: outList.append(mitem)
336	elif keys[2] in namelist and item != name:
337	outList.append(item)
338	return outList
339
340	def SelectVarbs(page,FrstVarb,varList,legend,constType):
341	'''Select variables used in constraints after one variable has
342	been selected. This routine determines the appropriate variables to be
343	used based on the one that has been selected and asks for more to be added.
344
345	It then creates the constraint and adds it to the constraints list.
346
347	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
348	OnAddHold)
349
350	:param list page: defines calling page -- type of variables to be used
351	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
352	:param list varList: list of other appropriate variables to select from
353	:param str legend: header for selection dialog
354	:param str constType: type of constraint to be generated
355	:returns: a constraint, as defined in
356	:ref:`GSASIIobj <Constraint_definitions_table>`
357	'''
358	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
359	meaning = G2obj.getDescr(FrstVarb.name)
360	if not meaning:
361	meaning = "(no definition found!)"
362	l = str(FrstVarb).split(':')
363	# make lists of phases & histograms to iterate over
364	phaselist = [l[0]]
365	if l[0]:
366	phaselbl = ['phase #'+l[0]]
367	if len(Phases) > 1:
368	phaselist += ['all']
369	phaselbl += ['all phases']
370	else:
371	phaselbl = ['']
372	histlist = [l[1]]
373	if l[1] == '*':
374	pass
375	elif l[1]:
376	histlbl = ['histogram #'+l[1]]
377	if len(Histograms) > 1:
378	histlist += ['all']
379	histlbl += ['all histograms']
380	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
381	i = 0
382	for hist in Histograms:
383	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
384	if i > 1:
385	histlist += ['all='+typ]
386	histlbl += ['all '+typ+' histograms']
387	else:
388	histlbl = ['']
389	# make a list of equivalent parameter names
390	nameList = [FrstVarb.name]
391	for var in varList:
392	nam = var.split(":")[2]
393	if nam not in nameList: nameList += [nam]
394	# add "wild-card" names to the list of variables
395	if l[1] == '*':
396	pass
397	elif page[1] == 'phs':
398	if 'RB' in FrstVarb.name:
399	pass
400	elif FrstVarb.atom is None:
401	for nam in nameList:
402	for ph,plbl in zip(phaselist,phaselbl):
403	if plbl: plbl = 'For ' + plbl
404	var = ph+"::"+nam
405	if var == str(FrstVarb) or var in varList: continue
406	varList += [var]
407	choices.append([var,plbl,meaning])
408	else:
409	for nam in nameList:
410	for ph,plbl in zip(phaselist,phaselbl):
411	if plbl: plbl = ' in ' + plbl
412	for atype in ['']+TypeList:
413	if atype:
414	albl = "For "+atype+" atoms"
415	akey = "all="+atype
416	else:
417	albl = "For all atoms"
418	akey = "all"
419	var = ph+"::"+nam+":"+akey
420	if var == str(FrstVarb) or var in varList: continue
421	varList += [var]
422	choices.append([var,albl+plbl,meaning])
423	elif page[1] == 'hap':
424	if FrstVarb.name == "Scale":
425	meaning = "Phase fraction"
426	for nam in nameList:
427	for ph,plbl in zip(phaselist,phaselbl):
428	if plbl: plbl = 'For ' + plbl
429	for hst,hlbl in zip(histlist,histlbl):
430	if hlbl:
431	if plbl:
432	hlbl = ' in ' + hlbl
433	else:
434	hlbl = 'For ' + hlbl
435	var = ph+":"+hst+":"+nam
436	if var == str(FrstVarb) or var in varList: continue
437	varList += [var]
438	choices.append([var,plbl+hlbl,meaning])
439	elif page[1] == 'hst':
440	if FrstVarb.name == "Scale":
441	meaning = "Scale factor"
442	for nam in nameList:
443	for hst,hlbl in zip(histlist,histlbl):
444	if hlbl:
445	hlbl = 'For ' + hlbl
446	var = ":"+hst+":"+nam
447	if var == str(FrstVarb) or var in varList: continue
448	varList += [var]
449	choices.append([var,hlbl,meaning])
450	elif page[1] == 'glb':
451	pass
452	else:
453	raise Exception, 'Unknown constraint page '+ page[1]
454	if len(choices):
455	l1 = l2 = 1
456	for i1,i2,i3 in choices:
457	l1 = max(l1,len(i1))
458	l2 = max(l2,len(i2))
459	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
460	atchoice = [fmt.format(*i1) for i1 in choices]
461	dlg = G2G.G2MultiChoiceDialog(
462	G2frame.dataFrame,legend,
463	'Constrain '+str(FrstVarb)+' with...',atchoice,
464	toggle=False,size=(625,400),monoFont=True)
465	dlg.CenterOnParent()
466	res = dlg.ShowModal()
467	Selections = dlg.GetSelections()[:]
468	dlg.Destroy()
469	if res != wx.ID_OK: return []
470	if len(Selections) == 0:
471	dlg = wx.MessageDialog(
472	G2frame.dataFrame,
473	'No variables were selected to include with '+str(FrstVarb),
474	'No variables')
475	dlg.CenterOnParent()
476	dlg.ShowModal()
477	dlg.Destroy()
478	return []
479	else:
480	dlg = wx.MessageDialog(
481	G2frame.dataFrame,
482	'There are no appropriate variables to include with '+str(FrstVarb),
483	'No variables')
484	dlg.CenterOnParent()
485	dlg.ShowModal()
486	dlg.Destroy()
487	return []
488	# now process the variables provided by the user
489	varbs = [str(FrstVarb),] # list of selected variables
490	for sel in Selections:
491	var = varList[sel]
492	# phase(s) included
493	l = var.split(':')
494	if l[0] == "all":
495	phlist = [str(Phases[phase]['pId']) for phase in Phases]
496	else:
497	phlist = [l[0]]
498	# histogram(s) included
499	if l[1] == "all":
500	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
501	elif '=' in l[1]:
502	htyp = l[1].split('=')[1]
503	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
504	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
505	else:
506	hstlist = [l[1]]
507	if len(l) == 3:
508	for ph in phlist:
509	for hst in hstlist:
510	var = ph + ":" + hst + ":" + l[2]
511	if var in varbs: continue
512	varbs.append(var)
513	else: # constraints with atoms or rigid bodies
514	if len(l) == 5: # rigid body parameter
515	var = ':'.join(l)
516	if var in varbs: continue
517	varbs.append(var)
518	elif l[3] == "all":
519	for ph in phlist:
520	key = G2obj.LookupPhaseName(l[0])[0]
521	for hst in hstlist: # should be blank
522	for iatm,at in enumerate(Phases[key]['Atoms']):
523	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
524	if var in varbs: continue
525	varbs.append(var)
526	elif '=' in l[3]:
527	for ph in phlist:
528	key = G2obj.LookupPhaseName(l[0])[0]
529	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
530	for hst in hstlist: # should be blank
531	atyp = l[3].split('=')[1]
532	for iatm,at in enumerate(Phases[key]['Atoms']):
533	if at[ct] != atyp: continue
534	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
535	if var in varbs: continue
536	varbs.append(var)
537	else:
538	for ph in phlist:
539	key = G2obj.LookupPhaseName(l[0])[0]
540	for hst in hstlist: # should be blank
541	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
542	if var in varbs: continue
543	varbs.append(var)
544	if len(varbs) >= 1 or 'constraint' in constType:
545	constr = [[1.0,FrstVarb]]
546	for item in varbs[1:]:
547	constr += [[1.0,G2obj.G2VarObj(item)]]
548	if 'equivalence' in constType:
549	return [constr+[None,None,'e']]
550	elif 'function' in constType:
551	return [constr+[None,False,'f']]
552	elif 'constraint' in constType:
553	return [constr+[1.0,None,'c']]
554	else:
555	raise Exception,'Unknown constraint type: '+str(constType)
556	else:
557	dlg = wx.MessageDialog(
558	G2frame.dataFrame,
559	'There are no selected variables to include with '+str(FrstVarb),
560	'No variables')
561	dlg.CenterOnParent()
562	dlg.ShowModal()
563	dlg.Destroy()
564	return []
565
566	def CheckAddedConstraint(newcons):
567	'''Check a new constraint that has just been input.
568	If there is an error display a message and give the user a
569	choice to keep or discard the last entry (why keep? -- they
570	may want to delete something else or edit multipliers).
571	Since the varylist is not available, no warning messages
572	should be generated.
573
574	:returns: True if constraint should be added
575	'''
576	allcons = []
577	for key in data:
578	if key.startswith('_'): continue
579	allcons += data[key]
580	allcons += newcons
581	if not len(allcons): return True
582	G2mv.InitVars()
583	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
584	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
585	if errmsg:
586	res = G2frame.ErrorDialog('Constraint Error',
587	'Error with newly added constraint:\n'+errmsg+
588	'\n\nDiscard newly added constraint?',parent=G2frame.dataFrame,
589	wtype=wx.YES_NO)
590	return res != wx.ID_YES
591	elif warnmsg:
592	print 'Unexpected contraint warning:\n',warnmsg
593	return True
594
595	def CheckChangedConstraint():
596	'''Check all constraints after an edit has been made.
597	If there is an error display a message and give the user a
598	choice to keep or discard the last edit.
599	Since the varylist is not available, no warning messages
600	should be generated.
601
602	:returns: True if the edit should be retained
603	'''
604	allcons = []
605	for key in data:
606	if key.startswith('_'): continue
607	allcons += data[key]
608	if not len(allcons): return True
609	G2mv.InitVars()
610	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
611	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
612	if errmsg:
613	res = G2frame.ErrorDialog('Constraint Error',
614	'Error after editing constraint:\n'+errmsg+
615	'\n\nDiscard last constraint edit?',parent=G2frame.dataFrame,
616	wtype=wx.YES_NO)
617	return res != wx.ID_YES
618	elif warnmsg:
619	print 'Unexpected contraint warning:\n',warnmsg
620	return True
621
622	def PageSelection(page):
623	'Decode page reference'
624	if page[1] == "phs":
625	vartype = "phase"
626	varList = phaseList
627	constrDictEnt = 'Phase'
628	elif page[1] == "hap":
629	vartype = "Histogram*Phase"
630	varList = hapList
631	constrDictEnt = 'HAP'
632	elif page[1] == "hst":
633	vartype = "Histogram"
634	varList = histList
635	constrDictEnt = 'Hist'
636	elif page[1] == "glb":
637	vartype = "Global"
638	varList = globalList
639	constrDictEnt = 'Global'
640	else:
641	raise Exception,'Should not happen!'
642	return vartype,varList,constrDictEnt
643
644	def OnAddHold(event):
645	'''Create a new Hold constraint
646
647	Hold constraints allows the user to select one variable (the list of available
648	variables depends on which tab is currently active).
649	'''
650	page = G2frame.Page
651	vartype,varList,constrDictEnt = PageSelection(page)
652	title1 = "Hold "+vartype+" variable"
653	if not varList:
654	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
655	parent=G2frame.dataFrame)
656	return
657	l2 = l1 = 1
658	for i in varList:
659	l1 = max(l1,len(i))
660	loc,desc = G2obj.VarDescr(i)
661	l2 = max(l2,len(loc))
662	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
663	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
664	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
665	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
666	dlg = G2G.G2MultiChoiceDialog(
667	G2frame.dataFrame,
668	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
669	dlg.CenterOnParent()
670	if dlg.ShowModal() == wx.ID_OK:
671	for sel in dlg.GetSelections():
672	Varb = varList[sel]
673	VarObj = G2obj.G2VarObj(Varb)
674	newcons = [[[0.0,VarObj],None,None,'h']]
675	if CheckAddedConstraint(newcons):
676	data[constrDictEnt] += newcons
677	dlg.Destroy()
678	wx.CallAfter(OnPageChanged,None)
679
680	def OnAddEquivalence(event):
681	'''add an Equivalence constraint'''
682	page = G2frame.Page
683	vartype,varList,constrDictEnt = PageSelection(page)
684	title1 = "Setup equivalent "+vartype+" variables"
685	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
686	if not varList:
687	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
688	parent=G2frame.dataFrame)
689	return
690	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
691	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
692
693	def OnAddAtomEquiv(event):
694	''' Add equivalences between all parameters on atoms '''
695	page = G2frame.Page
696	vartype,varList,constrDictEnt = PageSelection(page)
697	title1 = "Setup equivalent atom variables"
698	title2 = "Select additional atoms(s) to be equivalent with "
699	if not varList:
700	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
701	parent=G2frame.dataFrame)
702	return
703	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
704	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
705
706	def OnAddRiding(event):
707	''' Add riding equivalences between all parameters on atoms '''
708	page = G2frame.Page
709	vartype,varList,constrDictEnt = PageSelection(page)
710	title1 = "Setup riding atoms "
711	title2 = "Select additional atoms(s) to ride on "
712	if not varList:
713	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
714	parent=G2frame.dataFrame)
715	return
716	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
717	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
718
719	def OnAddFunction(event):
720	'''add a Function (new variable) constraint'''
721	page = G2frame.Page
722	vartype,varList,constrDictEnt = PageSelection(page)
723	title1 = "Setup new variable based on "+vartype+" variables"
724	title2 = "Include additional "+vartype+" variable(s) to be included with "
725	if not varList:
726	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
727	parent=G2frame.dataFrame)
728	return
729	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
730	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
731
732	def OnAddConstraint(event):
733	'''add a constraint equation to the constraints list'''
734	page = G2frame.Page
735	vartype,varList,constrDictEnt = PageSelection(page)
736	title1 = "Setup constraint on "+vartype+" variables"
737	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
738	if not varList:
739	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
740	parent=G2frame.dataFrame)
741	return
742	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
743	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
744
745	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
746	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
747	and OnAddConstraint. Then create and check the constraint.
748	'''
749	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
750	l2 = l1 = 1
751	for i in varList:
752	l1 = max(l1,len(i))
753	loc,desc = G2obj.VarDescr(i)
754	l2 = max(l2,len(loc))
755	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
756	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
757	dlg = G2G.G2SingleChoiceDialog(G2frame.dataFrame,'Select 1st variable:',
758	title1,varListlbl,
759	monoFont=True,size=(625,400))
760	dlg.CenterOnParent()
761	if dlg.ShowModal() == wx.ID_OK:
762	sel = dlg.GetSelection()
763	FrstVarb = varList[sel]
764	VarObj = G2obj.G2VarObj(FrstVarb)
765	moreVarb = FindEquivVarb(FrstVarb,varList)
766	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
767	if len(newcons) > 0:
768	if CheckAddedConstraint(newcons):
769	data[constrDictEnt] += newcons
770	dlg.Destroy()
771	wx.CallAfter(OnPageChanged,None)
772
773	def FindNeighbors(phase,FrstName,AtNames):
774	General = phase['General']
775	cx,ct,cs,cia = General['AtomPtrs']
776	Atoms = phase['Atoms']
777	atNames = [atom[ct-1] for atom in Atoms]
778	Cell = General['Cell'][1:7]
779	Amat,Bmat = G2lat.cell2AB(Cell)
780	atTypes = General['AtomTypes']
781	Radii = np.array(General['BondRadii'])
782	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
783	Orig = atNames.index(FrstName.split()[1])
784	OType = Atoms[Orig][ct]
785	XYZ = G2mth.getAtomXYZ(Atoms,cx)
786	Neigh = []
787	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
788	dist = np.sqrt(np.sum(Dx**2,axis=1))
789	sumR = AtInfo[OType]+0.5 #H-atoms only!
790	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
791	for j in IndB[0]:
792	if j != Orig:
793	Neigh.append(AtNames[j])
794	return Neigh
795
796	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
797	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
798	check the constraints. Riding for H atoms only.
799	'''
800	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
801	for item in varList:
802	atName = G2obj.VarDescr(item)[0]
803	if atName in Atoms:
804	Atoms[atName].append(item)
805	AtNames = Atoms.keys()
806	AtNames.sort()
807	dlg = G2G.G2SingleChoiceDialog(G2frame.dataFrame,'Select 1st atom:',
808	title1,AtNames,
809	monoFont=True,size=(625,400))
810	dlg.CenterOnParent()
811	FrstAtom = ''
812	if dlg.ShowModal() == wx.ID_OK:
813	sel = dlg.GetSelection()
814	FrstAtom = AtNames[sel]
815	if 'riding' in constType:
816	phaseName = (FrstAtom.split(' in ')[1]).strip()
817	phase = Phases[phaseName]
818	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
819	else:
820	AtNames.remove(FrstAtom)
821	dlg.Destroy()
822	if FrstAtom == '':
823	print 'no atom selected'
824	return
825	dlg = G2G.G2MultiChoiceDialog(
826	G2frame.dataFrame,title2+FrstAtom,
827	'Constrain '+str(FrstAtom)+' with...',AtNames,
828	toggle=False,size=(625,400),monoFont=True)
829	if dlg.ShowModal() == wx.ID_OK:
830	Selections = dlg.GetSelections()[:]
831	else:
832	print 'no target atom selected'
833	dlg.Destroy()
834	return
835	dlg.Destroy()
836	for name in Atoms[FrstAtom]:
837	newcons = []
838	constr = []
839	if 'riding' in constType:
840	if 'AUiso' in name:
841	constr = [[1.0,G2obj.G2VarObj(name)]]
842	elif 'AU11' in name:
843	pass
844	elif 'AU' not in name:
845	constr = [[1.0,G2obj.G2VarObj(name)]]
846	else:
847	constr = [[1.0,G2obj.G2VarObj(name)]]
848	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
849	for sel in Selections:
850	name2 = Atoms[AtNames[sel]][0]
851	pid = name2.split(':',1)[0] #get phase id for 2nd atom
852	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
853	if 'riding' in constType:
854	pref = pid+pref
855	if 'AUiso' in pref:
856	parts = pref.split('AUiso')
857	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
858	elif 'AU' not in pref:
859	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
860	else:
861	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
862	if not constr:
863	continue
864	if 'frac' in pref and 'riding' not in constType:
865	newcons = [constr+[1.0,None,'c']]
866	else:
867	newcons = [constr+[None,None,'e']]
868	if len(newcons) > 0:
869	if CheckAddedConstraint(newcons):
870	data[constrDictEnt] += newcons
871	wx.CallAfter(OnPageChanged,None)
872
873	def MakeConstraintsSizer(name,pageDisplay):
874	'''Creates a sizer displaying all of the constraints entered of
875	the specified type.
876
877	:param str name: the type of constraints to be displayed ('HAP',
878	'Hist', 'Phase', or 'Global')
879	:param wx.Panel pageDisplay: parent panel for sizer
880	:returns: wx.Sizer created by method
881	'''
882	constSizer = wx.FlexGridSizer(0,6,0,0)
883	maxlen = 70 # characters before wrapping a constraint
884	for Id,item in enumerate(data[name]):
885	refineflag = False
886	helptext = ""
887	eqString = ['',]
888	if item[-1] == 'h': # Hold on variable
889	constSizer.Add((-1,-1),0) # blank space for edit button
890	typeString = 'FIXED'
891	var = str(item[0][1])
892	varMean = G2obj.fmtVarDescr(var)
893	eqString[-1] = var +' '
894	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
895	elif isinstance(item[-1],str): # not true on original-style (2011?) constraints
896	constEdit = wx.Button(pageDisplay,-1,'Edit',style=wx.BU_EXACTFIT)
897	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
898	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
899	Indx[constEdit.GetId()] = [Id,name]
900	if item[-1] == 'f':
901	helptext = "A new variable"
902	if item[-3]:
903	helptext += " named "+str(item[-3])
904	helptext += " is created from a linear combination of the following variables:\n"
905	for term in item[:-3]:
906	var = str(term[1])
907	if len(eqString[-1]) > maxlen:
908	eqString.append(' ')
909	m = term[0]
910	if eqString[-1] != '':
911	if m >= 0:
912	eqString[-1] += ' + '
913	else:
914	eqString[-1] += ' - '
915	m = abs(m)
916	eqString[-1] += '%.3f*%s '%(m,var)
917	varMean = G2obj.fmtVarDescr(var)
918	helptext += "\n" + var + " ("+ varMean + ")"
919	if '_Explain' in data:
920	if data['_Explain'].get(item[-3]):
921	helptext += '\n\n'
922	helptext += data['_Explain'][item[-3]]
923	# typeString = 'NEWVAR'
924	# if item[-3]:
925	# eqString[-1] += ' = '+item[-3]
926	# else:
927	# eqString[-1] += ' = New Variable'
928	if item[-3]:
929	typeString = item[-3] + ' = '
930	else:
931	typeString = 'New Variable = '
932	#print 'refine',item[-2]
933	refineflag = True
934	elif item[-1] == 'c':
935	helptext = "The following variables constrained to equal a constant:"
936	for term in item[:-3]:
937	var = str(term[1])
938	if len(eqString[-1]) > maxlen:
939	eqString.append(' ')
940	if eqString[-1] != '':
941	if term[0] > 0:
942	eqString[-1] += ' + '
943	else:
944	eqString[-1] += ' - '
945	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
946	varMean = G2obj.fmtVarDescr(var)
947	helptext += "\n" + var + " ("+ varMean + ")"
948	typeString = 'CONST'
949	eqString[-1] += ' = '+str(item[-3])
950	elif item[-1] == 'e':
951	helptext = "The following variables are set to be equivalent, noting multipliers:"
952	for term in item[:-3]:
953	var = str(term[1])
954	if term[0] == 0: term[0] = 1.0
955	if len(eqString[-1]) > maxlen:
956	eqString.append(' ')
957	if eqString[-1] == '':
958	eqString[-1] += var+' '
959	first = term[0]
960	else:
961	eqString[-1] += ' = %.3f*%s '%(first/term[0],var)
962	varMean = G2obj.fmtVarDescr(var)
963	helptext += "\n" + var + " ("+ varMean + ")"
964	typeString = 'EQUIV'
965	else:
966	print 'Unexpected constraint',item
967
968	else:
969	print 'Removing old-style constraints'
970	data[name] = []
971	return constSizer
972	constDel = wx.Button(pageDisplay,-1,'Delete',style=wx.BU_EXACTFIT)
973	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
974	Indx[constDel.GetId()] = [Id,name]
975	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
976	if helptext:
977	ch = G2G.HelpButton(pageDisplay,helptext)
978	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
979	else:
980	constSizer.Add((-1,-1))
981	if refineflag:
982	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
983	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
984	else:
985	constSizer.Add((-1,-1))
986	constSizer.Add(wx.StaticText(pageDisplay,-1,typeString),
987	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
988	if len(eqString) > 1:
989	Eq = wx.BoxSizer(wx.VERTICAL)
990	for s in eqString:
991	Eq.Add(wx.StaticText(pageDisplay,-1,s),0,wx.ALIGN_CENTER_VERTICAL)
992	else:
993	Eq = wx.StaticText(pageDisplay,-1,eqString[0])
994	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
995	return constSizer
996
997	def OnConstDel(event):
998	'Delete a constraint'
999	Obj = event.GetEventObject()
1000	Id,name = Indx[Obj.GetId()]
1001	del(data[name][Id])
1002	wx.CallAfter(OnPageChanged,None)
1003
1004	def OnConstEdit(event):
1005	'''Called to edit an individual contraint in response to a
1006	click on its Edit button
1007	'''
1008	Obj = event.GetEventObject()
1009	Id,name = Indx[Obj.GetId()]
1010	if data[name][Id][-1] == 'f':
1011	items = data[name][Id][:-3]
1012	constType = 'New Variable'
1013	if data[name][Id][-3]:
1014	varname = data[name][Id][-3]
1015	else:
1016	varname = ""
1017	lbl = 'Enter value for each term in constraint; sum = new variable'
1018	dlg = ConstraintDialog(G2frame.dataFrame,constType,lbl,items,
1019	varname=varname,varyflag=data[name][Id][-2])
1020	elif data[name][Id][-1] == 'c':
1021	items = data[name][Id][:-3]+[
1022	[data[name][Id][-3],'fixed value =']]
1023	constType = 'Constraint'
1024	lbl = 'Edit value for each term in constant constraint sum'
1025	dlg = ConstraintDialog(G2frame.dataFrame,constType,lbl,items)
1026	elif data[name][Id][-1] == 'e':
1027	items = data[name][Id][:-3]
1028	constType = 'Equivalence'
1029	lbl = 'The following terms are set to be equal:'
1030	dlg = ConstraintDialog(G2frame.dataFrame,constType,lbl,items,'/')
1031	else:
1032	return
1033	try:
1034	prev = data[name][Id][:]
1035	if dlg.ShowModal() == wx.ID_OK:
1036	result = dlg.GetData()
1037	for i in range(len(data[name][Id][:-3])):
1038	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
1039	data[name][Id][i] = list(data[name][Id][i])
1040	data[name][Id][i][0] = result[i][0]
1041	if data[name][Id][-1] == 'c':
1042	data[name][Id][-3] = str(result[-1][0])
1043	elif data[name][Id][-1] == 'f':
1044	# process the variable name to put in global form (::var)
1045	varname = str(dlg.newvar[0]).strip().replace(' ','_')
1046	if varname.startswith('::'):
1047	varname = varname[2:]
1048	varname = varname.replace(':',';')
1049	if varname:
1050	data[name][Id][-3] = varname
1051	else:
1052	data[name][Id][-3] = ''
1053	data[name][Id][-2] = dlg.newvar[1]
1054	if not CheckChangedConstraint():
1055	data[name][Id] = prev
1056	except:
1057	import traceback
1058	print traceback.format_exc()
1059	finally:
1060	dlg.Destroy()
1061	wx.CallAfter(OnPageChanged,None)
1062
1063	def UpdateConstraintPanel(panel,typ):
1064	'''Update the contents of the selected Constraint
1065	notebook tab. Called in :func:`OnPageChanged`
1066	'''
1067	if panel.GetSizer(): panel.GetSizer().Clear(True) # N.B. don't use panel.DestroyChildren()
1068	# because it deletes scrollbars on Mac
1069	Siz = wx.BoxSizer(wx.VERTICAL)
1070	Siz.Add((5,5),0)
1071	Siz.Add(MakeConstraintsSizer(typ,panel))
1072	panel.SetSizer(Siz,True)
1073	Size = Siz.GetMinSize()
1074	Size[0] += 40
1075	Size[1] = max(Size[1],450) + 20
1076	panel.SetSize(Size)
1077	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1078	Size[1] = min(500,Size[1])
1079	G2frame.dataFrame.setSizePosLeft(Size)
1080	# G2frame.dataFrame.SetSize((500,250)) # set frame size here
1081
1082	def OnPageChanged(event):
1083	'''Called when a tab is pressed or when a "select tab" menu button is
1084	used (see RaisePage), or to refresh the current tab contents (event=None)
1085	'''
1086	if event: #page change event!
1087	page = event.GetSelection()
1088	else: # called directly, get current page
1089	page = G2frame.dataDisplay.GetSelection()
1090	oldPage = G2frame.dataDisplay.ChangeSelection(page)
1091	text = G2frame.dataDisplay.GetPageText(page)
1092	G2frame.dataFrame.ConstraintEdit.Enable(G2gd.wxID_EQUIVALANCEATOMS,False)
1093	# G2frame.dataFrame.ConstraintEdit.Enable(G2gd.wxID_ADDRIDING,False)
1094	if text == 'Histogram/Phase':
1095	G2frame.Page = [page,'hap']
1096	UpdateConstraintPanel(HAPConstr,'HAP')
1097	elif text == 'Histogram':
1098	G2frame.Page = [page,'hst']
1099	UpdateConstraintPanel(HistConstr,'Hist')
1100	elif text == 'Phase':
1101	G2frame.Page = [page,'phs']
1102	G2frame.dataFrame.ConstraintEdit.Enable(G2gd.wxID_EQUIVALANCEATOMS,True)
1103	# G2frame.dataFrame.ConstraintEdit.Enable(G2gd.wxID_ADDRIDING,True)
1104	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1105	if GSASIIpath.GetConfigValue('debug'):
1106	print 'wx error: PhaseConstr not cleanly deleted after Refine'
1107	return
1108	UpdateConstraintPanel(PhaseConstr,'Phase')
1109	elif text == 'Global':
1110	G2frame.Page = [page,'glb']
1111	UpdateConstraintPanel(GlobalConstr,'Global')
1112
1113	def RaisePage(event):
1114	'Respond to a "select tab" menu button'
1115	try:
1116	i = (G2gd.wxID_CONSPHASE,
1117	G2gd.wxID_CONSHAP,
1118	G2gd.wxID_CONSHIST,
1119	G2gd.wxID_CONSGLOBAL).index(event.GetId())
1120	G2frame.dataDisplay.SetSelection(i)
1121	wx.CallAfter(OnPageChanged,None)
1122	except ValueError:
1123	print('Unexpected event in RaisePage')
1124
1125	def SetStatusLine(text):
1126	Status.SetStatusText(text)
1127
1128	if G2frame.dataDisplay:
1129	G2frame.dataDisplay.Destroy()
1130	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ConstraintMenu)
1131	G2frame.dataFrame.SetLabel('Constraints')
1132	if not G2frame.dataFrame.GetStatusBar():
1133	Status = G2frame.dataFrame.CreateStatusBar()
1134	SetStatusLine('')
1135
1136	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ConstraintMenu)
1137	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2gd.wxID_CONSTRAINTADD)
1138	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddFunction, id=G2gd.wxID_FUNCTADD)
1139	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2gd.wxID_EQUIVADD)
1140	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddHold, id=G2gd.wxID_HOLDADD)
1141	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2gd.wxID_EQUIVALANCEATOMS)
1142	# G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddRiding, id=G2gd.wxID_ADDRIDING)
1143	# tab commands
1144	for id in (G2gd.wxID_CONSPHASE,
1145	G2gd.wxID_CONSHAP,
1146	G2gd.wxID_CONSHIST,
1147	G2gd.wxID_CONSGLOBAL):
1148	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=id)
1149
1150	G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame)
1151	# note that order of pages is hard-coded in RaisePage
1152	PhaseConstr = wx.ScrolledWindow(G2frame.dataDisplay)
1153	G2frame.dataDisplay.AddPage(PhaseConstr,'Phase')
1154	HAPConstr = wx.ScrolledWindow(G2frame.dataDisplay)
1155	G2frame.dataDisplay.AddPage(HAPConstr,'Histogram/Phase')
1156	HistConstr = wx.ScrolledWindow(G2frame.dataDisplay)
1157	G2frame.dataDisplay.AddPage(HistConstr,'Histogram')
1158	GlobalConstr = wx.ScrolledWindow(G2frame.dataDisplay)
1159	G2frame.dataDisplay.AddPage(GlobalConstr,'Global')
1160	wx.CallAfter(OnPageChanged,None)
1161	G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1162	# validate all the constrants -- should not see any errors here normally
1163	allcons = []
1164	for key in data:
1165	if key.startswith('_'): continue
1166	allcons += data[key]
1167	if not len(allcons): return
1168	G2mv.InitVars()
1169	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
1170	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
1171	if errmsg:
1172	G2frame.ErrorDialog('Constraint Error','Error in constraints:\n'+errmsg,
1173	parent=G2frame.dataFrame)
1174	elif warnmsg:
1175	print 'Unexpected contraint warning:\n',warnmsg
1176
1177	################################################################################
1178	#### Make nuclear-magnetic phase constraints - called by OnTransform in G2phsGUI
1179	################################################################################
1180
1181	def MagConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1182	'''Add constraints for new magnetic phase created via transformation of old
1183	nuclear one
1184	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1185	'''
1186
1187	def SetUniqAj(pId,iA,Aname,SGLaue):
1188	if SGLaue in ['4/m','4/mmm'] and iA in [0,1]:
1189	parm = '%d::%s'%(pId,'A0')
1190	elif SGLaue in ['m3','m3m'] and iA in [0,1,2]:
1191	parm = '%d::%s'%(pId,'A0')
1192	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3'] and iA in [0,1,3]:
1193	parm = '%d::%s'%(pId,'A0')
1194	elif SGLaue in ['3R', '3mR']:
1195	if ia in [0,1,2]:
1196	parm = '%d::%s'%(pId,'A0')
1197	else:
1198	parm = '%d::%s'%(pId,'A3')
1199	else:
1200	parm = '%d::%s'%(pId,Aname)
1201	return parm
1202
1203	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1204	UseList = newPhase['Histograms']
1205	detTrans = np.abs(nl.det(Trans))
1206	invTrans = nl.inv(Trans)
1207	# print 'invTrans',invTrans
1208	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1209
1210	opId = oldPhase['pId']
1211	npId = newPhase['pId']
1212	oph = '%d::'%(opId)
1213	nph = '%d::'%(npId)
1214	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1215	nAtoms = newPhase['Atoms']
1216	oAtoms = oldPhase['Atoms']
1217	oSGData = oldPhase['General']['SGData']
1218	nSGData = newPhase['General']['SGData']
1219	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1220	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1221	oGmat = G2lat.cell2Gmat(oldPhase['General']['Cell'][1:7])[1]
1222	nGmat = G2lat.cell2Gmat(newPhase['General']['Cell'][1:7])[1]
1223	item = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Constraints')
1224	constraints = G2frame.PatternTree.GetItemPyData(item)
1225	# GSASIIpath.IPyBreak()
1226	parmDict = {}
1227	varyList = []
1228	for ia,code in enumerate(atCodes):
1229	atom = nAtoms[ia]
1230	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1231	CSX = G2spc.GetCSxinel(siteSym)
1232	item = code.split('+')[0]
1233	iat,opr = item.split(':')
1234	Nop = abs(int(opr))%100-1
1235	if '-' in opr:
1236	Nop *= -1
1237	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1238	if Nop < 0: #inversion
1239	Opr *= -1
1240	XOpr = np.inner(Opr,Trans.T)
1241	names = ['dAx','dAy','dAz']
1242	for ix,name in enumerate(names):
1243	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1244	DepCons = []
1245	for iop,opval in enumerate(XOpr[ix]):
1246	if opval and CSX[0][ix]: #-opval from defn of dAx, etc.
1247	DepCons.append([-opval,G2obj.G2VarObj('%d::%s:%d'%(npId,names[iop],ia))])
1248	if len(DepCons) == 1:
1249	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1250	elif len(DepCons) > 1:
1251	for Dep in DepCons:
1252	Dep[0] *= -1
1253	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1254	for name in ['Afrac','AUiso']:
1255	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1256	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1257	constraints['Phase'].append([IndpCon,DepCons,None,None,'e'])
1258	#how do I do Uij's for most Trans?
1259	Anames = [['A0','A3','A4'],['A3','A1','A5'],['A4','A5','A2']]
1260	As = ['A0','A1','A2','A3','A4','A5']
1261	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]]
1262	Axes = ['a','b','c']
1263	Holds = []
1264	for iA,Aid in enumerate(Aids):
1265	parm = SetUniqAj(opId,iA,Aid[2],oSGData['SGLaue'])
1266	parmDict[parm] = oAcof[iA]
1267	varyList.append(parm)
1268	IndpCon = [1.0,G2obj.G2VarObj(parm)]
1269	DepCons = []
1270	for iat in range(3):
1271	if nSGData['SGLaue'] in ['-1','2/m']: #set holds
1272	if (abs(nAcof[iA]) < 1.e-8) and (abs(Trans[Aid[0],Aid[1]]) < 1.e-8):
1273	if Axes[iat] != oSGData['SGUniq'] and oSGData['SGLaue'] != nSGData['SGLaue']:
1274	HoldObj = G2obj.G2VarObj('%d::%s'%(npId,Aid[2]))
1275	if not HoldObj in Holds:
1276	constraints['Phase'].append([[0.0,HoldObj],None,None,'h'])
1277	Holds.append(HoldObj)
1278	continue
1279	# print iA,Aid,iat,invTrans[iat][Aid[0]],invTrans[Aid[1]][iat],Anames[Aid[0]][Aid[1]],parm
1280	if abs(invTrans[iat,Aid[1]]) > 1.e-8 and abs(nAcof[iA]) > 1.e-8:
1281	parm = SetUniqAj(npId,iA,Anames[Aid[0]][Aid[1]],nSGData['SGLaue'])
1282	parmDict[parm] = nAcof[As.index(Aid[2])]
1283	if not parm in varyList:
1284	varyList.append(parm)
1285	DepCons.append([invTrans[Aid[0],Aid[0]]*invTrans[Aid[1],Aid[1]],G2obj.G2VarObj(parm)])
1286	if len(DepCons) == 1:
1287	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1288	elif len(DepCons) > 1:
1289	for Dep in DepCons:
1290	Dep[0] *= -1
1291	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1292	# constDict,fixedList,ignored = G2stIO.ProcessConstraints(constraints['Phase'])
1293	# groups,parmlist = G2mv.GroupConstraints(constDict)
1294	# G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,parmDict)
1295	# print 'old',parmDict
1296	# G2mv.Dict2Map(parmDict,varyList)
1297	# print 'new',parmDict
1298	for hId,hist in enumerate(UseList): #HAP - seems OK
1299	ohapkey = '%d:%d:'%(opId,hId)
1300	nhapkey = '%d:%d:'%(npId,hId)
1301	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1302	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1303	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1304	for name in ['Size;i','Mustrain;i']:
1305	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1306	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1307	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1308
1309	################################################################################
1310	#### Rigid bodies
1311	################################################################################
1312
1313	def UpdateRigidBodies(G2frame,data):
1314	'''Called when Rigid bodies tree item is selected.
1315	Displays the rigid bodies in the data window
1316	'''
1317	if not data.get('RBIds') or not data:
1318	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1319	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1320
1321	global resList
1322	Indx = {}
1323	resList = []
1324	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1325
1326	def OnPageChanged(event):
1327	global resList
1328	resList = []
1329	if event: #page change event!
1330	page = event.GetSelection()
1331	else:
1332	page = G2frame.dataDisplay.GetSelection()
1333	oldPage = G2frame.dataDisplay.ChangeSelection(page)
1334	text = G2frame.dataDisplay.GetPageText(page)
1335	if text == 'Vector rigid bodies':
1336	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.VectorBodyMenu)
1337	G2frame.dataFrame.Bind(wx.EVT_MENU, AddVectorRB, id=G2gd.wxID_VECTORBODYADD)
1338	G2frame.Page = [page,'vrb']
1339	UpdateVectorRB()
1340	elif text == 'Residue rigid bodies':
1341	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RigidBodyMenu)
1342	G2frame.dataFrame.Bind(wx.EVT_MENU, AddResidueRB, id=G2gd.wxID_RIGIDBODYADD)
1343	G2frame.dataFrame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2gd.wxID_RIGIDBODYIMPORT)
1344	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2gd.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1345	G2frame.Page = [page,'rrb']
1346	UpdateResidueRB()
1347
1348	def getMacroFile(macName):
1349	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1350	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1351	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1352	style=wx.OPEN \| wx.CHANGE_DIR)
1353	try:
1354	if dlg.ShowModal() == wx.ID_OK:
1355	macfile = dlg.GetPath()
1356	macro = open(macfile,'Ur')
1357	head = macro.readline()
1358	if macName not in head:
1359	print head
1360	print '** ERROR - wrong restraint macro file selected, try again **'
1361	macro = []
1362	else: # cancel was pressed
1363	macro = []
1364	finally:
1365	dlg.Destroy()
1366	return macro #advanced past 1st line
1367
1368	def getTextFile():
1369	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1370	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1371	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1372	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1373	wx.OPEN \| wx.CHANGE_DIR)
1374	try:
1375	if dlg.ShowModal() == wx.ID_OK:
1376	txtfile = dlg.GetPath()
1377	ext = os.path.splitext(txtfile)[1]
1378	text = open(txtfile,'Ur')
1379	else: # cancel was pressed
1380	ext = ''
1381	text = []
1382	finally:
1383	dlg.Destroy()
1384	if 'ent' in ext:
1385	ext = '.pdb'
1386	return text,ext.lower()
1387
1388	def OnImportRigidBody(event):
1389	page = G2frame.dataDisplay.GetSelection()
1390	if 'Vector' in G2frame.dataDisplay.GetPageText(page):
1391	pass
1392	elif 'Residue' in G2frame.dataDisplay.GetPageText(page):
1393	ImportResidueRB()
1394
1395	def AddVectorRB(event):
1396	AtInfo = data['Vector']['AtInfo']
1397	dlg = MultiIntegerDialog(G2frame.dataDisplay,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1398	if dlg.ShowModal() == wx.ID_OK:
1399	nAtoms,nTrans = dlg.GetValues()
1400	rbId = ran.randint(0,sys.maxint)
1401	vecMag = [1.0 for i in range(nTrans)]
1402	vecRef = [False for i in range(nTrans)]
1403	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1404	rbTypes = ['C' for i in range(nAtoms)]
1405	Info = G2elem.GetAtomInfo('C')
1406	AtInfo['C'] = [Info['Drad'],Info['Color']]
1407	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1408	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1409	data['RBIds']['Vector'].append(rbId)
1410	dlg.Destroy()
1411	UpdateVectorRB()
1412
1413	def AddResidueRB(event):
1414	AtInfo = data['Residue']['AtInfo']
1415	macro = getMacroFile('rigid body')
1416	if not macro:
1417	return
1418	macStr = macro.readline()
1419	while macStr:
1420	items = macStr.split()
1421	if 'I' == items[0]:
1422	rbId = ran.randint(0,sys.maxint)
1423	rbName = items[1]
1424	rbTypes = []
1425	rbXYZ = []
1426	rbSeq = []
1427	atNames = []
1428	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1429	for iAtm in range(nAtms):
1430	macStr = macro.readline().split()
1431	atName = macStr[0]
1432	atType = macStr[1]
1433	atNames.append(atName)
1434	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1435	rbTypes.append(atType)
1436	if atType not in AtInfo:
1437	Info = G2elem.GetAtomInfo(atType)
1438	AtInfo[atType] = [Info['Drad'],Info['Color']]
1439	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1440	for iSeq in range(nSeq):
1441	macStr = macro.readline().split()
1442	mSeq = int(macStr[0])
1443	for jSeq in range(mSeq):
1444	macStr = macro.readline().split()
1445	iBeg = int(macStr[0])-1
1446	iFin = int(macStr[1])-1
1447	angle = 0.0
1448	nMove = int(macStr[2])
1449	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1450	rbSeq.append([iBeg,iFin,angle,iMove])
1451	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1452	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1453	'SelSeq':[0,0],'useCount':0}
1454	data['RBIds']['Residue'].append(rbId)
1455	print 'Rigid body '+rbName+' added'
1456	macStr = macro.readline()
1457	macro.close()
1458	UpdateResidueRB()
1459
1460	def ImportResidueRB():
1461	AtInfo = data['Residue']['AtInfo']
1462	text,ext = getTextFile()
1463	if not text:
1464	return
1465	rbId = ran.randint(0,sys.maxint)
1466	rbTypes = []
1467	rbXYZ = []
1468	atNames = []
1469	txtStr = text.readline()
1470	if 'xyz' in ext:
1471	txtStr = text.readline()
1472	txtStr = text.readline()
1473	elif 'mol2' in ext:
1474	while 'ATOM' not in txtStr:
1475	txtStr = text.readline()
1476	txtStr = text.readline()
1477	elif 'pdb' in ext:
1478	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1479	txtStr = text.readline()
1480	#print txtStr
1481	items = txtStr.split()
1482	while len(items):
1483	if 'txt' in ext:
1484	atName = items[0]
1485	atType = items[1]
1486	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1487	elif 'xyz' in ext:
1488	atType = items[0]
1489	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1490	atName = atType+str(len(rbXYZ))
1491	elif 'mol2' in ext:
1492	atType = items[1]
1493	atName = items[1]+items[0]
1494	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1495	elif 'pdb' in ext:
1496	atType = items[-1]
1497	atName = items[2]
1498	xyz = txtStr[30:55].split()
1499	rbXYZ.append([float(x) for x in xyz])
1500	atNames.append(atName)
1501	rbTypes.append(atType)
1502	if atType not in AtInfo:
1503	Info = G2elem.GetAtomInfo(atType)
1504	AtInfo[atType] = [Info['Drad'],Info['Color']]
1505	txtStr = text.readline()
1506	if 'mol2' in ext and 'BOND' in txtStr:
1507	break
1508	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1509	break
1510	items = txtStr.split()
1511	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1512	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1513	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1514	data['RBIds']['Residue'].append(rbId)
1515	print 'Rigid body UNKRB added'
1516	text.close()
1517	UpdateResidueRB()
1518
1519	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1520	Radii = []
1521	for Atype in atTypes:
1522	Radii.append(AtInfo[Atype][0])
1523	Radii = np.array(Radii)
1524	Neigh = []
1525	Dx = XYZ-XYZ[Orig]
1526	dist = np.sqrt(np.sum(Dx**2,axis=1))
1527	sumR = Radii[Orig]+Radii
1528	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1529	for j in IndB[0]:
1530	if j != Orig:
1531	Neigh.append(atNames[j])
1532	return Neigh
1533
1534	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1535	NeighDict = {}
1536	for iat,xyz in enumerate(atNames):
1537	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1538	return NeighDict
1539
1540	def FindRiding(Orig,Pivot,NeighDict):
1541	riding = [Orig,Pivot]
1542	iAdd = 1
1543	new = True
1544	while new:
1545	newAtms = NeighDict[riding[iAdd]]
1546	for At in newAtms:
1547	new = False
1548	if At not in riding:
1549	riding.append(At)
1550	new = True
1551	iAdd += 1
1552	if iAdd < len(riding):
1553	new = True
1554	return riding[2:]
1555
1556	def OnDefineTorsSeq(event):
1557	rbKeys = data['Residue'].keys()
1558	rbKeys.remove('AtInfo')
1559	rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
1560	rbIds = dict(zip(rbNames,rbKeys))
1561	rbNames.sort()
1562	rbId = 0
1563	if len(rbNames) == 0:
1564	print 'There are no rigid bodies defined'
1565	G2frame.ErrorDialog('No rigid bodies','There are no rigid bodies defined',
1566	parent=G2frame.dataFrame)
1567	return
1568	elif len(rbNames) > 1:
1569	dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames)
1570	if dlg.ShowModal() == wx.ID_OK:
1571	sel = dlg.GetSelection()
1572	rbId = rbIds[rbNames[sel]]
1573	rbData = data['Residue'][rbId]
1574	dlg.Destroy()
1575	else:
1576	rbId = rbIds[rbNames[0]]
1577	rbData = data['Residue'][rbId]
1578	if not len(rbData):
1579	return
1580	atNames = rbData['atNames']
1581	AtInfo = data['Residue']['AtInfo']
1582	atTypes = rbData['rbTypes']
1583	XYZ = rbData['rbXYZ']
1584	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1585	TargList = []
1586	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1587	if dlg.ShowModal() == wx.ID_OK:
1588	Orig = dlg.GetSelection()
1589	TargList = neighDict[atNames[Orig]]
1590	dlg.Destroy()
1591	if not len(TargList):
1592	return
1593	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1594	if dlg.ShowModal() == wx.ID_OK:
1595	Piv = atNames.index(TargList[dlg.GetSelection()])
1596	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1597	Riding = []
1598	for atm in riding:
1599	Riding.append(atNames.index(atm))
1600	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1601	dlg.Destroy()
1602	UpdateResidueRB()
1603
1604	def UpdateVectorRB(Scroll=0):
1605	AtInfo = data['Vector']['AtInfo']
1606	refChoice = {}
1607	if 'DELETED' in str(Status): #seems to be no other way to do this (wx bug)
1608	if GSASIIpath.GetConfigValue('debug'):
1609	print 'wx error: Rigid Body/Status not cleanly deleted after Refine'
1610	return
1611	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1612	def rbNameSizer(rbId,rbData):
1613
1614	def OnRBName(event):
1615	event.Skip()
1616	Obj = event.GetEventObject()
1617	rbData['RBname'] = Obj.GetValue()
1618
1619	def OnDelRB(event):
1620	Obj = event.GetEventObject()
1621	rbId = Indx[Obj.GetId()]
1622	del data['Vector'][rbId]
1623	data['RBIds']['Vector'].remove(rbId)
1624	rbData['useCount'] -= 1
1625	wx.CallAfter(UpdateVectorRB)
1626
1627	def OnPlotRB(event):
1628	Obj = event.GetEventObject()
1629	Obj.SetValue(False)
1630	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1631
1632	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1633	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1634	0,wx.ALIGN_CENTER_VERTICAL)
1635	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1636	Indx[RBname.GetId()] = rbId
1637	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1638	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1639	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1640	nameSizer.Add((5,0),)
1641	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1642	Indx[plotRB.GetId()] = rbId
1643	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1644	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1645	nameSizer.Add((5,0),)
1646	if not rbData['useCount']:
1647	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1648	Indx[delRB.GetId()] = rbId
1649	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1650	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1651	return nameSizer
1652
1653	def rbRefAtmSizer(rbId,rbData):
1654
1655	def OnRefSel(event):
1656	Obj = event.GetEventObject()
1657	iref = Indx[Obj.GetId()]
1658	sel = Obj.GetValue()
1659	rbData['rbRef'][iref] = atNames.index(sel)
1660	FillRefChoice(rbId,rbData)
1661
1662	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1663	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1664	rbRef = rbData.get('rbRef',[0,1,2,False])
1665	rbData['rbRef'] = rbRef
1666	if rbData['useCount']:
1667	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1668	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1669	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1670	else:
1671	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1672	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1673	for i in range(3):
1674	choices = [atNames[j] for j in refChoice[rbId][i]]
1675	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1676	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1677	refSel.SetValue(atNames[rbRef[i]])
1678	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1679	Indx[refSel.GetId()] = i
1680	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1681	return refAtmSizer
1682
1683	def rbVectMag(rbId,imag,rbData):
1684
1685	def OnRBVectorMag(event):
1686	event.Skip()
1687	Obj = event.GetEventObject()
1688	rbId,imag = Indx[Obj.GetId()]
1689	try:
1690	val = float(Obj.GetValue())
1691	if val <= 0.:
1692	raise ValueError
1693	rbData['VectMag'][imag] = val
1694	except ValueError:
1695	pass
1696	Obj.SetValue('%8.4f'%(val))
1697	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1698	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1699
1700	def OnRBVectorRef(event):
1701	Obj = event.GetEventObject()
1702	rbId,imag = Indx[Obj.GetId()]
1703	rbData['VectRef'][imag] = Obj.GetValue()
1704
1705	magSizer = wx.wx.BoxSizer(wx.HORIZONTAL)
1706	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1707	0,wx.ALIGN_CENTER_VERTICAL)
1708	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1709	Indx[magValue.GetId()] = [rbId,imag]
1710	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1711	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1712	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1713	magSizer.Add((5,0),)
1714	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1715	magref.SetValue(rbData['VectRef'][imag])
1716	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1717	Indx[magref.GetId()] = [rbId,imag]
1718	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1719	return magSizer
1720
1721	def rbVectors(rbId,imag,mag,XYZ,rbData):
1722
1723	def TypeSelect(event):
1724	AtInfo = data['Vector']['AtInfo']
1725	r,c = event.GetRow(),event.GetCol()
1726	if vecGrid.GetColLabelValue(c) == 'Type':
1727	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1728	if PE.ShowModal() == wx.ID_OK:
1729	if PE.Elem != 'None':
1730	El = PE.Elem.strip().lower().capitalize()
1731	if El not in AtInfo:
1732	Info = G2elem.GetAtomInfo(El)
1733	AtInfo[El] = [Info['Drad'],Info['Color']]
1734	rbData['rbTypes'][r] = El
1735	vecGrid.SetCellValue(r,c,El)
1736	PE.Destroy()
1737	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1738
1739	def ChangeCell(event):
1740	r,c = event.GetRow(),event.GetCol()
1741	if r >= 0 and (0 <= c < 3):
1742	try:
1743	val = float(vecGrid.GetCellValue(r,c))
1744	rbData['rbVect'][imag][r][c] = val
1745	except ValueError:
1746	pass
1747	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1748	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1749
1750	vecSizer = wx.BoxSizer()
1751	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1752	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1753	table = []
1754	rowLabels = []
1755	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1756	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1757	rowLabels.append(str(ivec))
1758	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1759	vecGrid = G2G.GSGrid(VectorRBDisplay)
1760	vecGrid.SetTable(vecTable, True)
1761	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1762	if not imag:
1763	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1764	attr = wx.grid.GridCellAttr()
1765	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1766	for c in range(3):
1767	vecGrid.SetColAttr(c, attr)
1768	for row in range(vecTable.GetNumberRows()):
1769	if imag:
1770	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1771	for col in [4,5,6]:
1772	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1773	vecGrid.SetMargins(0,0)
1774	vecGrid.AutoSizeColumns(False)
1775	vecSizer.Add(vecGrid)
1776	return vecSizer
1777
1778	def FillRefChoice(rbId,rbData):
1779	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1780
1781	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1782	for i in range(3):
1783	choiceIds.remove(rbRef[i])
1784	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1785	for i in range(3):
1786	refChoice[rbId][i].append(rbRef[i])
1787	refChoice[rbId][i].sort()
1788
1789	#VectorRB.DestroyChildren() # bad, deletes scrollbars on Mac!
1790	if VectorRB.GetSizer():
1791	VectorRB.GetSizer().Clear(True)
1792	VectorRBDisplay = wx.Panel(VectorRB)
1793	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1794	for rbId in data['RBIds']['Vector']:
1795	if rbId != 'AtInfo':
1796	rbData = data['Vector'][rbId]
1797	FillRefChoice(rbId,rbData)
1798	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1799	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1800	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1801	for imag,mag in enumerate(rbData['VectMag']):
1802	XYZ += mag*rbData['rbVect'][imag]
1803	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1804	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1805	VectorRBSizer.Add((5,5),0)
1806	data['Vector'][rbId]['rbXYZ'] = XYZ
1807	VectorRBSizer.Layout()
1808	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1809	Size = VectorRBSizer.GetMinSize()
1810	Size[0] += 40
1811	Size[1] = max(Size[1],450) + 20
1812	VectorRBDisplay.SetSize(Size)
1813	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1814	VectorRB.Scroll(0,Scroll)
1815	Size[1] = min(Size[1],450)
1816	G2frame.dataFrame.setSizePosLeft(Size)
1817
1818	def UpdateResidueRB():
1819	AtInfo = data['Residue']['AtInfo']
1820	refChoice = {}
1821	RefObjs = []
1822
1823	def rbNameSizer(rbId,rbData):
1824
1825	def OnRBName(event):
1826	Obj = event.GetEventObject()
1827	rbData['RBname'] = Obj.GetValue()
1828
1829	def OnDelRB(event):
1830	Obj = event.GetEventObject()
1831	rbId = Indx[Obj.GetId()]
1832	del data['Residue'][rbId]
1833	data['RBIds']['Residue'].remove(rbId)
1834	wx.CallAfter(UpdateResidueRB)
1835
1836	def OnPlotRB(event):
1837	Obj = event.GetEventObject()
1838	Obj.SetValue(False)
1839	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1840
1841	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1842	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
1843	0,wx.ALIGN_CENTER_VERTICAL)
1844	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
1845	Indx[RBname.GetId()] = rbId
1846	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1847	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1848	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1849	nameSizer.Add((5,0),)
1850	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
1851	Indx[plotRB.GetId()] = rbId
1852	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1853	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1854	nameSizer.Add((5,0),)
1855	if not rbData['useCount']:
1856	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
1857	Indx[delRB.GetId()] = rbId
1858	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1859	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1860	return nameSizer
1861
1862	def rbResidues(rbId,rbData):
1863
1864	def TypeSelect(event):
1865	AtInfo = data['Residue']['AtInfo']
1866	r,c = event.GetRow(),event.GetCol()
1867	if vecGrid.GetColLabelValue(c) == 'Type':
1868	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1869	if PE.ShowModal() == wx.ID_OK:
1870	if PE.Elem != 'None':
1871	El = PE.Elem.strip().lower().capitalize()
1872	if El not in AtInfo:
1873	Info = G2elem.GetAtomInfo(El)
1874	AtInfo[El] = [Info['Drad']['Color']]
1875	rbData['rbTypes'][r] = El
1876	vecGrid.SetCellValue(r,c,El)
1877	PE.Destroy()
1878
1879	def ChangeCell(event):
1880	r,c = event.GetRow(),event.GetCol()
1881	if r >= 0 and (0 <= c < 3):
1882	try:
1883	val = float(vecGrid.GetCellValue(r,c))
1884	rbData['rbVect'][imag][r][c] = val
1885	except ValueError:
1886	pass
1887
1888	def RowSelect(event):
1889	r,c = event.GetRow(),event.GetCol()
1890	if c < 0: #only row clicks
1891	for vecgrid in resList:
1892	vecgrid.ClearSelection()
1893	vecGrid.SelectRow(r,True)
1894
1895	def OnRefSel(event):
1896	Obj = event.GetEventObject()
1897	iref,res,jref = Indx[Obj.GetId()]
1898	sel = Obj.GetValue()
1899	ind = atNames.index(sel)
1900	rbData['rbRef'][iref] = ind
1901	FillRefChoice(rbId,rbData)
1902	for i,ref in enumerate(RefObjs[jref]):
1903	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
1904	ref.SetValue(atNames[rbData['rbRef'][i]])
1905	if not iref: #origin change
1906	rbXYZ = rbData['rbXYZ']
1907	rbXYZ -= rbXYZ[ind]
1908	res.ClearSelection()
1909	resTable = res.GetTable()
1910	for r in range(res.GetNumberRows()):
1911	row = resTable.GetRowValues(r)
1912	row[2:4] = rbXYZ[r]
1913	resTable.SetRowValues(r,row)
1914	res.ForceRefresh()
1915	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1916
1917	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1918	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
1919	table = []
1920	rowLabels = []
1921	for ivec,xyz in enumerate(rbData['rbXYZ']):
1922	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
1923	rowLabels.append(str(ivec))
1924	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1925	vecGrid = G2G.GSGrid(ResidueRBDisplay)
1926	Indx[vecGrid.GetId()] = rbId
1927	resList.append(vecGrid)
1928	vecGrid.SetTable(vecTable, True)
1929	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1930	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1931	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1932	attr = wx.grid.GridCellAttr()
1933	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1934	for c in range(3):
1935	vecGrid.SetColAttr(c, attr)
1936	for row in range(vecTable.GetNumberRows()):
1937	for col in range(5):
1938	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1939	vecGrid.SetMargins(0,0)
1940	vecGrid.AutoSizeColumns(False)
1941	vecSizer = wx.BoxSizer()
1942	vecSizer.Add(vecGrid)
1943
1944	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1945	atNames = rbData['atNames']
1946	rbRef = rbData['rbRef']
1947	if rbData['rbRef'][3] or rbData['useCount']:
1948	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1949	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1950	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1951	else:
1952	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1953	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1954	refObj = [0,0,0]
1955	for i in range(3):
1956	choices = [atNames[j] for j in refChoice[rbId][i]]
1957	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
1958	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1959	refSel.SetValue(atNames[rbRef[i]])
1960	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1961	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
1962	refObj[i] = refSel
1963	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1964	RefObjs.append(refObj)
1965
1966	mainSizer = wx.BoxSizer(wx.VERTICAL)
1967	mainSizer.Add(refAtmSizer)
1968	mainSizer.Add(vecSizer)
1969	return mainSizer
1970
1971	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
1972
1973	def ChangeAngle(event):
1974	event.Skip()
1975	Obj = event.GetEventObject()
1976	rbId,Seq = Indx[Obj.GetId()][:2]
1977	val = Seq[2]
1978	try:
1979	val = float(Obj.GetValue())
1980	Seq[2] = val
1981	except ValueError:
1982	pass
1983	Obj.SetValue('%8.2f'%(val))
1984	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
1985
1986	def OnRadBtn(event):
1987	Obj = event.GetEventObject()
1988	Seq,iSeq,angId = Indx[Obj.GetId()]
1989	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
1990	angSlide.SetValue(int(100*Seq[2]))
1991
1992	def OnDelBtn(event):
1993	Obj = event.GetEventObject()
1994	rbId,Seq = Indx[Obj.GetId()]
1995	data['Residue'][rbId]['rbSeq'].remove(Seq)
1996	wx.CallAfter(UpdateResidueRB)
1997
1998	seqSizer = wx.FlexGridSizer(0,5,2,2)
1999	seqSizer.AddGrowableCol(3,0)
2000	iBeg,iFin,angle,iMove = Seq
2001	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2002	if not iSeq:
2003	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2004	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2005	else:
2006	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2007	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2008	seqSizer.Add(radBt)
2009	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2010	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2011	seqSizer.Add(delBt)
2012	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2013	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2014	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2015	Indx[delBt.GetId()] = [rbId,Seq]
2016	Indx[ang.GetId()] = [rbId,Seq,ang]
2017	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2018	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2019	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2020	atms = ''
2021	for i in iMove:
2022	atms += ' %s,'%(atNames[i])
2023	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2024	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2025	return seqSizer
2026
2027	def SlideSizer():
2028
2029	def OnSlider(event):
2030	Obj = event.GetEventObject()
2031	rbData = Indx[Obj.GetId()]
2032	iSeq,angId = rbData['SelSeq']
2033	val = float(Obj.GetValue())/100.
2034	rbData['rbSeq'][iSeq][2] = val
2035	Indx[angId][2].SetValue('%8.2f'%(val))
2036	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2037
2038	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2039	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2040	iSeq,angId = rbData['SelSeq']
2041	angSlide = wx.Slider(ResidueRBDisplay,-1,
2042	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2043	style=wx.SL_HORIZONTAL)
2044	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2045	Indx[angSlide.GetId()] = rbData
2046	slideSizer.Add(angSlide,0)
2047	return slideSizer,angSlide
2048
2049	def FillRefChoice(rbId,rbData):
2050	choiceIds = [i for i in range(len(rbData['atNames']))]
2051	for seq in rbData['rbSeq']:
2052	for i in seq[3]:
2053	try:
2054	choiceIds.remove(i)
2055	except ValueError:
2056	pass
2057	rbRef = rbData['rbRef']
2058	for i in range(3):
2059	try:
2060	choiceIds.remove(rbRef[i])
2061	except ValueError:
2062	pass
2063	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2064	for i in range(3):
2065	refChoice[rbId][i].append(rbRef[i])
2066	refChoice[rbId][i].sort()
2067
2068	#ResidueRB.DestroyChildren() # bad, deletes scrollbars on Mac!
2069	if ResidueRB.GetSizer():
2070	ResidueRB.GetSizer().Clear(True)
2071	ResidueRBDisplay = wx.Panel(ResidueRB)
2072	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2073	for rbId in data['RBIds']['Residue']:
2074	rbData = data['Residue'][rbId]
2075	FillRefChoice(rbId,rbData)
2076	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2077	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2078	ResidueRBSizer.Add((5,5),0)
2079	if rbData['rbSeq']:
2080	slideSizer,angSlide = SlideSizer()
2081	if len(rbData['rbSeq']):
2082	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2083	'Sel Del Bond Angle Riding atoms'),
2084	0,wx.ALIGN_CENTER_VERTICAL)
2085	for iSeq,Seq in enumerate(rbData['rbSeq']):
2086	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2087	if rbData['rbSeq']:
2088	ResidueRBSizer.Add(slideSizer,)
2089	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,100*'-'))
2090
2091	ResidueRBSizer.Add((5,25),)
2092	ResidueRBSizer.Layout()
2093	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2094	Size = ResidueRBSizer.GetMinSize()
2095	Size[0] += 40
2096	Size[1] = max(Size[1],450) + 20
2097	ResidueRBDisplay.SetSize(Size)
2098	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2099	Size[1] = min(600,Size[1])
2100	G2frame.dataFrame.setSizePosLeft(Size)
2101
2102	def SetStatusLine(text):
2103	Status.SetStatusText(text)
2104
2105	if G2frame.dataDisplay:
2106	G2frame.dataDisplay.Destroy()
2107	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RigidBodyMenu)
2108	G2frame.dataFrame.SetLabel('Rigid bodies')
2109	if not G2frame.dataFrame.GetStatusBar():
2110	Status = G2frame.dataFrame.CreateStatusBar()
2111	SetStatusLine('')
2112
2113	G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
2114
2115	VectorRB = wx.ScrolledWindow(G2frame.dataDisplay)
2116	G2frame.dataDisplay.AddPage(VectorRB,'Vector rigid bodies')
2117	ResidueRB = wx.ScrolledWindow(G2frame.dataDisplay)
2118	G2frame.dataDisplay.AddPage(ResidueRB,'Residue rigid bodies')
2119	UpdateVectorRB()
2120	G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2121	wx.CallAfter(OnPageChanged,None)

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