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source: trunk/GSASIIconstrGUI.py @ 2520

Last change on this file since 2520 was 2520, checked in by vondreele, 7 years ago
remove unused & commented Srr fctr & deriv routines Mag moment derivatives semireasonable but not close transform nucl - mag ok if no off diag terms in transform matrix
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 92.5 KB

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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2016-11-12 17:17:34 +0000 (Sat, 12 Nov 2016) $
5	# $Author: vondreele $
6	# $Revision: 2520 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 2520 2016-11-12 17:17:34Z 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: 2520 $")
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(*i) for i 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	vectorRB = data['Vector']
1401	rbId = ran.randint(0,sys.maxint)
1402	vecMag = [1.0 for i in range(nTrans)]
1403	vecRef = [False for i in range(nTrans)]
1404	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1405	rbTypes = ['C' for i in range(nAtoms)]
1406	Info = G2elem.GetAtomInfo('C')
1407	AtInfo['C'] = [Info['Drad'],Info['Color']]
1408	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1409	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1410	data['RBIds']['Vector'].append(rbId)
1411	dlg.Destroy()
1412	UpdateVectorRB()
1413
1414	def AddResidueRB(event):
1415	AtInfo = data['Residue']['AtInfo']
1416	macro = getMacroFile('rigid body')
1417	if not macro:
1418	return
1419	macStr = macro.readline()
1420	while macStr:
1421	items = macStr.split()
1422	if 'I' == items[0]:
1423	rbId = ran.randint(0,sys.maxint)
1424	rbName = items[1]
1425	rbTypes = []
1426	rbXYZ = []
1427	rbSeq = []
1428	atNames = []
1429	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1430	for iAtm in range(nAtms):
1431	macStr = macro.readline().split()
1432	atName = macStr[0]
1433	atType = macStr[1]
1434	atNames.append(atName)
1435	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1436	rbTypes.append(atType)
1437	if atType not in AtInfo:
1438	Info = G2elem.GetAtomInfo(atType)
1439	AtInfo[atType] = [Info['Drad'],Info['Color']]
1440	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1441	for iSeq in range(nSeq):
1442	macStr = macro.readline().split()
1443	mSeq = int(macStr[0])
1444	for jSeq in range(mSeq):
1445	macStr = macro.readline().split()
1446	iBeg = int(macStr[0])-1
1447	iFin = int(macStr[1])-1
1448	angle = 0.0
1449	nMove = int(macStr[2])
1450	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1451	rbSeq.append([iBeg,iFin,angle,iMove])
1452	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1453	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1454	'SelSeq':[0,0],'useCount':0}
1455	data['RBIds']['Residue'].append(rbId)
1456	print 'Rigid body '+rbName+' added'
1457	macStr = macro.readline()
1458	macro.close()
1459	UpdateResidueRB()
1460
1461	def ImportResidueRB():
1462	AtInfo = data['Residue']['AtInfo']
1463	text,ext = getTextFile()
1464	if not text:
1465	return
1466	rbId = ran.randint(0,sys.maxint)
1467	rbTypes = []
1468	rbXYZ = []
1469	rbSeq = []
1470	atNames = []
1471	txtStr = text.readline()
1472	if 'xyz' in ext:
1473	txtStr = text.readline()
1474	txtStr = text.readline()
1475	elif 'mol2' in ext:
1476	while 'ATOM' not in txtStr:
1477	txtStr = text.readline()
1478	txtStr = text.readline()
1479	elif 'pdb' in ext:
1480	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1481	txtStr = text.readline()
1482	#print txtStr
1483	items = txtStr.split()
1484	while len(items):
1485	if 'txt' in ext:
1486	atName = items[0]
1487	atType = items[1]
1488	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1489	elif 'xyz' in ext:
1490	atType = items[0]
1491	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1492	atName = atType+str(len(rbXYZ))
1493	elif 'mol2' in ext:
1494	atType = items[1]
1495	atName = items[1]+items[0]
1496	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1497	elif 'pdb' in ext:
1498	atType = items[-1]
1499	atName = items[2]
1500	xyz = txtStr[30:55].split()
1501	rbXYZ.append([float(x) for x in xyz])
1502	atNames.append(atName)
1503	rbTypes.append(atType)
1504	if atType not in AtInfo:
1505	Info = G2elem.GetAtomInfo(atType)
1506	AtInfo[atType] = [Info['Drad'],Info['Color']]
1507	txtStr = text.readline()
1508	if 'mol2' in ext and 'BOND' in txtStr:
1509	break
1510	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1511	break
1512	items = txtStr.split()
1513	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1514	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1515	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1516	data['RBIds']['Residue'].append(rbId)
1517	print 'Rigid body UNKRB added'
1518	text.close()
1519	UpdateResidueRB()
1520
1521	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1522	Radii = []
1523	for Atype in atTypes:
1524	Radii.append(AtInfo[Atype][0])
1525	Radii = np.array(Radii)
1526	Neigh = []
1527	Dx = XYZ-XYZ[Orig]
1528	dist = np.sqrt(np.sum(Dx**2,axis=1))
1529	sumR = Radii[Orig]+Radii
1530	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1531	for j in IndB[0]:
1532	if j != Orig:
1533	Neigh.append(atNames[j])
1534	return Neigh
1535
1536	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1537	NeighDict = {}
1538	for iat,xyz in enumerate(atNames):
1539	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1540	return NeighDict
1541
1542	def FindRiding(Orig,Pivot,NeighDict):
1543	riding = [Orig,Pivot]
1544	iAdd = 1
1545	new = True
1546	while new:
1547	newAtms = NeighDict[riding[iAdd]]
1548	for At in newAtms:
1549	new = False
1550	if At not in riding:
1551	riding.append(At)
1552	new = True
1553	iAdd += 1
1554	if iAdd < len(riding):
1555	new = True
1556	return riding[2:]
1557
1558	def OnDefineTorsSeq(event):
1559	rbKeys = data['Residue'].keys()
1560	rbKeys.remove('AtInfo')
1561	rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
1562	rbIds = dict(zip(rbNames,rbKeys))
1563	rbNames.sort()
1564	rbId = 0
1565	if len(rbNames) == 0:
1566	print 'There are no rigid bodies defined'
1567	G2frame.ErrorDialog('No rigid bodies','There are no rigid bodies defined',
1568	parent=G2frame.dataFrame)
1569	return
1570	elif len(rbNames) > 1:
1571	dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames)
1572	if dlg.ShowModal() == wx.ID_OK:
1573	sel = dlg.GetSelection()
1574	rbId = rbIds[rbNames[sel]]
1575	rbData = data['Residue'][rbId]
1576	dlg.Destroy()
1577	else:
1578	rbId = rbIds[rbNames[0]]
1579	rbData = data['Residue'][rbId]
1580	if not len(rbData):
1581	return
1582	atNames = rbData['atNames']
1583	AtInfo = data['Residue']['AtInfo']
1584	atTypes = rbData['rbTypes']
1585	XYZ = rbData['rbXYZ']
1586	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1587	TargList = []
1588	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1589	if dlg.ShowModal() == wx.ID_OK:
1590	Orig = dlg.GetSelection()
1591	xyz = XYZ[Orig]
1592	TargList = neighDict[atNames[Orig]]
1593	dlg.Destroy()
1594	if not len(TargList):
1595	return
1596	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1597	if dlg.ShowModal() == wx.ID_OK:
1598	Piv = atNames.index(TargList[dlg.GetSelection()])
1599	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1600	Riding = []
1601	for atm in riding:
1602	Riding.append(atNames.index(atm))
1603	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1604	dlg.Destroy()
1605	UpdateResidueRB()
1606
1607	def UpdateVectorRB(Scroll=0):
1608	AtInfo = data['Vector']['AtInfo']
1609	refChoice = {}
1610	if 'DELETED' in str(Status): #seems to be no other way to do this (wx bug)
1611	if GSASIIpath.GetConfigValue('debug'):
1612	print 'wx error: Rigid Body/Status not cleanly deleted after Refine'
1613	return
1614	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1615	def rbNameSizer(rbId,rbData):
1616
1617	def OnRBName(event):
1618	event.Skip()
1619	Obj = event.GetEventObject()
1620	rbId = Indx[Obj.GetId()]
1621	rbData['RBname'] = Obj.GetValue()
1622
1623	def OnDelRB(event):
1624	Obj = event.GetEventObject()
1625	rbId = Indx[Obj.GetId()]
1626	del data['Vector'][rbId]
1627	data['RBIds']['Vector'].remove(rbId)
1628	rbData['useCount'] -= 1
1629	wx.CallAfter(UpdateVectorRB)
1630
1631	def OnPlotRB(event):
1632	Obj = event.GetEventObject()
1633	rbId = Indx[Obj.GetId()]
1634	Obj.SetValue(False)
1635	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1636
1637	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1638	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1639	0,wx.ALIGN_CENTER_VERTICAL)
1640	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1641	Indx[RBname.GetId()] = rbId
1642	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1643	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1644	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1645	nameSizer.Add((5,0),)
1646	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1647	Indx[plotRB.GetId()] = rbId
1648	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1649	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1650	nameSizer.Add((5,0),)
1651	if not rbData['useCount']:
1652	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1653	Indx[delRB.GetId()] = rbId
1654	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1655	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1656	return nameSizer
1657
1658	def rbRefAtmSizer(rbId,rbData):
1659
1660	def OnRefSel(event):
1661	Obj = event.GetEventObject()
1662	iref = Indx[Obj.GetId()]
1663	sel = Obj.GetValue()
1664	rbData['rbRef'][iref] = atNames.index(sel)
1665	FillRefChoice(rbId,rbData)
1666
1667	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1668	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1669	rbRef = rbData.get('rbRef',[0,1,2,False])
1670	rbData['rbRef'] = rbRef
1671	if rbData['useCount']:
1672	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1673	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1674	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1675	else:
1676	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1677	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1678	for i in range(3):
1679	choices = [atNames[j] for j in refChoice[rbId][i]]
1680	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1681	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1682	refSel.SetValue(atNames[rbRef[i]])
1683	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1684	Indx[refSel.GetId()] = i
1685	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1686	return refAtmSizer
1687
1688	def rbVectMag(rbId,imag,rbData):
1689
1690	def OnRBVectorMag(event):
1691	event.Skip()
1692	Obj = event.GetEventObject()
1693	rbId,imag = Indx[Obj.GetId()]
1694	try:
1695	val = float(Obj.GetValue())
1696	if val <= 0.:
1697	raise ValueError
1698	rbData['VectMag'][imag] = val
1699	except ValueError:
1700	pass
1701	Obj.SetValue('%8.4f'%(val))
1702	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1703	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1704
1705	def OnRBVectorRef(event):
1706	Obj = event.GetEventObject()
1707	rbId,imag = Indx[Obj.GetId()]
1708	rbData['VectRef'][imag] = Obj.GetValue()
1709
1710	magSizer = wx.wx.BoxSizer(wx.HORIZONTAL)
1711	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1712	0,wx.ALIGN_CENTER_VERTICAL)
1713	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1714	Indx[magValue.GetId()] = [rbId,imag]
1715	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1716	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1717	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1718	magSizer.Add((5,0),)
1719	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1720	magref.SetValue(rbData['VectRef'][imag])
1721	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1722	Indx[magref.GetId()] = [rbId,imag]
1723	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1724	return magSizer
1725
1726	def rbVectors(rbId,imag,mag,XYZ,rbData):
1727
1728	def TypeSelect(event):
1729	Obj = event.GetEventObject()
1730	AtInfo = data['Vector']['AtInfo']
1731	r,c = event.GetRow(),event.GetCol()
1732	if vecGrid.GetColLabelValue(c) == 'Type':
1733	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1734	if PE.ShowModal() == wx.ID_OK:
1735	if PE.Elem != 'None':
1736	El = PE.Elem.strip().lower().capitalize()
1737	if El not in AtInfo:
1738	Info = G2elem.GetAtomInfo(El)
1739	AtInfo[El] = [Info['Drad'],Info['Color']]
1740	rbData['rbTypes'][r] = El
1741	vecGrid.SetCellValue(r,c,El)
1742	PE.Destroy()
1743	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1744
1745	def ChangeCell(event):
1746	Obj = event.GetEventObject()
1747	r,c = event.GetRow(),event.GetCol()
1748	if r >= 0 and (0 <= c < 3):
1749	try:
1750	val = float(vecGrid.GetCellValue(r,c))
1751	rbData['rbVect'][imag][r][c] = val
1752	except ValueError:
1753	pass
1754	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1755	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1756
1757	vecSizer = wx.BoxSizer()
1758	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1759	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1760	table = []
1761	rowLabels = []
1762	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1763	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1764	rowLabels.append(str(ivec))
1765	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1766	vecGrid = G2G.GSGrid(VectorRBDisplay)
1767	vecGrid.SetTable(vecTable, True)
1768	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1769	if not imag:
1770	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1771	attr = wx.grid.GridCellAttr()
1772	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1773	for c in range(3):
1774	vecGrid.SetColAttr(c, attr)
1775	for row in range(vecTable.GetNumberRows()):
1776	if imag:
1777	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1778	for col in [4,5,6]:
1779	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1780	vecGrid.SetMargins(0,0)
1781	vecGrid.AutoSizeColumns(False)
1782	vecSizer.Add(vecGrid)
1783	return vecSizer
1784
1785	def FillRefChoice(rbId,rbData):
1786	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1787
1788	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1789	for i in range(3):
1790	choiceIds.remove(rbRef[i])
1791	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1792	for i in range(3):
1793	refChoice[rbId][i].append(rbRef[i])
1794	refChoice[rbId][i].sort()
1795
1796	#VectorRB.DestroyChildren() # bad, deletes scrollbars on Mac!
1797	if VectorRB.GetSizer():
1798	VectorRB.GetSizer().Clear(True)
1799	VectorRBDisplay = wx.Panel(VectorRB)
1800	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1801	for rbId in data['RBIds']['Vector']:
1802	if rbId != 'AtInfo':
1803	rbData = data['Vector'][rbId]
1804	FillRefChoice(rbId,rbData)
1805	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1806	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1807	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1808	for imag,mag in enumerate(rbData['VectMag']):
1809	XYZ += mag*rbData['rbVect'][imag]
1810	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1811	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1812	VectorRBSizer.Add((5,5),0)
1813	data['Vector'][rbId]['rbXYZ'] = XYZ
1814	VectorRBSizer.Layout()
1815	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1816	Size = VectorRBSizer.GetMinSize()
1817	Size[0] += 40
1818	Size[1] = max(Size[1],450) + 20
1819	VectorRBDisplay.SetSize(Size)
1820	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1821	VectorRB.Scroll(0,Scroll)
1822	Size[1] = min(Size[1],450)
1823	G2frame.dataFrame.setSizePosLeft(Size)
1824
1825	def UpdateResidueRB():
1826	AtInfo = data['Residue']['AtInfo']
1827	refChoice = {}
1828	RefObjs = []
1829
1830	def rbNameSizer(rbId,rbData):
1831
1832	def OnRBName(event):
1833	Obj = event.GetEventObject()
1834	rbId = Indx[Obj.GetId()]
1835	rbData['RBname'] = Obj.GetValue()
1836
1837	def OnDelRB(event):
1838	Obj = event.GetEventObject()
1839	rbId = Indx[Obj.GetId()]
1840	del data['Residue'][rbId]
1841	data['RBIds']['Residue'].remove(rbId)
1842	wx.CallAfter(UpdateResidueRB)
1843
1844	def OnPlotRB(event):
1845	Obj = event.GetEventObject()
1846	rbId = Indx[Obj.GetId()]
1847	Obj.SetValue(False)
1848	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1849
1850	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1851	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
1852	0,wx.ALIGN_CENTER_VERTICAL)
1853	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
1854	Indx[RBname.GetId()] = rbId
1855	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1856	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1857	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1858	nameSizer.Add((5,0),)
1859	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
1860	Indx[plotRB.GetId()] = rbId
1861	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1862	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1863	nameSizer.Add((5,0),)
1864	if not rbData['useCount']:
1865	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
1866	Indx[delRB.GetId()] = rbId
1867	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1868	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1869	return nameSizer
1870
1871	def rbResidues(rbId,rbData):
1872
1873	def TypeSelect(event):
1874	AtInfo = data['Residue']['AtInfo']
1875	r,c = event.GetRow(),event.GetCol()
1876	if vecGrid.GetColLabelValue(c) == 'Type':
1877	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1878	if PE.ShowModal() == wx.ID_OK:
1879	if PE.Elem != 'None':
1880	El = PE.Elem.strip().lower().capitalize()
1881	if El not in AtInfo:
1882	Info = G2elem.GetAtomInfo(El)
1883	AtInfo[El] = [Info['Drad']['Color']]
1884	rbData['rbTypes'][r] = El
1885	vecGrid.SetCellValue(r,c,El)
1886	PE.Destroy()
1887
1888	def ChangeCell(event):
1889	r,c = event.GetRow(),event.GetCol()
1890	if r >= 0 and (0 <= c < 3):
1891	try:
1892	val = float(vecGrid.GetCellValue(r,c))
1893	rbData['rbVect'][imag][r][c] = val
1894	except ValueError:
1895	pass
1896
1897	def RowSelect(event):
1898	r,c = event.GetRow(),event.GetCol()
1899	if c < 0: #only row clicks
1900	for vecgrid in resList:
1901	vecgrid.ClearSelection()
1902	vecGrid.SelectRow(r,True)
1903
1904	def OnRefSel(event):
1905	Obj = event.GetEventObject()
1906	iref,res,jref = Indx[Obj.GetId()]
1907	sel = Obj.GetValue()
1908	ind = atNames.index(sel)
1909	rbData['rbRef'][iref] = ind
1910	FillRefChoice(rbId,rbData)
1911	for i,ref in enumerate(RefObjs[jref]):
1912	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
1913	ref.SetValue(atNames[rbData['rbRef'][i]])
1914	if not iref: #origin change
1915	rbXYZ = rbData['rbXYZ']
1916	rbXYZ -= rbXYZ[ind]
1917	res.ClearSelection()
1918	resTable = res.GetTable()
1919	for r in range(res.GetNumberRows()):
1920	row = resTable.GetRowValues(r)
1921	row[2:4] = rbXYZ[r]
1922	resTable.SetRowValues(r,row)
1923	res.ForceRefresh()
1924	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1925
1926	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1927	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
1928	table = []
1929	rowLabels = []
1930	for ivec,xyz in enumerate(rbData['rbXYZ']):
1931	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
1932	rowLabels.append(str(ivec))
1933	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1934	vecGrid = G2G.GSGrid(ResidueRBDisplay)
1935	Indx[vecGrid.GetId()] = rbId
1936	resList.append(vecGrid)
1937	vecGrid.SetTable(vecTable, True)
1938	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1939	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1940	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1941	attr = wx.grid.GridCellAttr()
1942	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1943	for c in range(3):
1944	vecGrid.SetColAttr(c, attr)
1945	for row in range(vecTable.GetNumberRows()):
1946	for col in range(5):
1947	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1948	vecGrid.SetMargins(0,0)
1949	vecGrid.AutoSizeColumns(False)
1950	vecSizer = wx.BoxSizer()
1951	vecSizer.Add(vecGrid)
1952
1953	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1954	atNames = rbData['atNames']
1955	rbRef = rbData['rbRef']
1956	if rbData['rbRef'][3] or rbData['useCount']:
1957	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1958	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1959	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1960	else:
1961	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1962	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1963	refObj = [0,0,0]
1964	for i in range(3):
1965	choices = [atNames[j] for j in refChoice[rbId][i]]
1966	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
1967	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1968	refSel.SetValue(atNames[rbRef[i]])
1969	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1970	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
1971	refObj[i] = refSel
1972	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1973	RefObjs.append(refObj)
1974
1975	mainSizer = wx.BoxSizer(wx.VERTICAL)
1976	mainSizer.Add(refAtmSizer)
1977	mainSizer.Add(vecSizer)
1978	return mainSizer
1979
1980	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
1981
1982	def ChangeAngle(event):
1983	event.Skip()
1984	Obj = event.GetEventObject()
1985	rbId,Seq = Indx[Obj.GetId()][:2]
1986	val = Seq[2]
1987	try:
1988	val = float(Obj.GetValue())
1989	Seq[2] = val
1990	except ValueError:
1991	pass
1992	Obj.SetValue('%8.2f'%(val))
1993	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
1994
1995	def OnRadBtn(event):
1996	Obj = event.GetEventObject()
1997	Seq,iSeq,angId = Indx[Obj.GetId()]
1998	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
1999	angSlide.SetValue(int(100*Seq[2]))
2000
2001	def OnDelBtn(event):
2002	Obj = event.GetEventObject()
2003	rbId,Seq = Indx[Obj.GetId()]
2004	data['Residue'][rbId]['rbSeq'].remove(Seq)
2005	wx.CallAfter(UpdateResidueRB)
2006
2007	seqSizer = wx.FlexGridSizer(0,5,2,2)
2008	seqSizer.AddGrowableCol(3,0)
2009	iBeg,iFin,angle,iMove = Seq
2010	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2011	if not iSeq:
2012	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2013	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2014	else:
2015	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2016	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2017	seqSizer.Add(radBt)
2018	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2019	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2020	seqSizer.Add(delBt)
2021	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2022	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2023	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2024	Indx[delBt.GetId()] = [rbId,Seq]
2025	Indx[ang.GetId()] = [rbId,Seq,ang]
2026	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2027	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2028	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2029	atms = ''
2030	for i in iMove:
2031	atms += ' %s,'%(atNames[i])
2032	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2033	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2034	return seqSizer
2035
2036	def SlideSizer():
2037
2038	def OnSlider(event):
2039	Obj = event.GetEventObject()
2040	rbData = Indx[Obj.GetId()]
2041	iSeq,angId = rbData['SelSeq']
2042	val = float(Obj.GetValue())/100.
2043	rbData['rbSeq'][iSeq][2] = val
2044	Indx[angId][2].SetValue('%8.2f'%(val))
2045	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2046
2047	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2048	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2049	iSeq,angId = rbData['SelSeq']
2050	angSlide = wx.Slider(ResidueRBDisplay,-1,
2051	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2052	style=wx.SL_HORIZONTAL)
2053	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2054	Indx[angSlide.GetId()] = rbData
2055	slideSizer.Add(angSlide,0)
2056	return slideSizer,angSlide
2057
2058	def FillRefChoice(rbId,rbData):
2059	choiceIds = [i for i in range(len(rbData['atNames']))]
2060	for seq in rbData['rbSeq']:
2061	for i in seq[3]:
2062	try:
2063	choiceIds.remove(i)
2064	except ValueError:
2065	pass
2066	rbRef = rbData['rbRef']
2067	for i in range(3):
2068	try:
2069	choiceIds.remove(rbRef[i])
2070	except ValueError:
2071	pass
2072	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2073	for i in range(3):
2074	refChoice[rbId][i].append(rbRef[i])
2075	refChoice[rbId][i].sort()
2076
2077	#ResidueRB.DestroyChildren() # bad, deletes scrollbars on Mac!
2078	if ResidueRB.GetSizer():
2079	ResidueRB.GetSizer().Clear(True)
2080	ResidueRBDisplay = wx.Panel(ResidueRB)
2081	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2082	for rbId in data['RBIds']['Residue']:
2083	rbData = data['Residue'][rbId]
2084	FillRefChoice(rbId,rbData)
2085	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2086	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2087	ResidueRBSizer.Add((5,5),0)
2088	if rbData['rbSeq']:
2089	slideSizer,angSlide = SlideSizer()
2090	if len(rbData['rbSeq']):
2091	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2092	'Sel Del Bond Angle Riding atoms'),
2093	0,wx.ALIGN_CENTER_VERTICAL)
2094	for iSeq,Seq in enumerate(rbData['rbSeq']):
2095	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2096	if rbData['rbSeq']:
2097	ResidueRBSizer.Add(slideSizer,)
2098	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,100*'-'))
2099
2100	ResidueRBSizer.Add((5,25),)
2101	ResidueRBSizer.Layout()
2102	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2103	Size = ResidueRBSizer.GetMinSize()
2104	Size[0] += 40
2105	Size[1] = max(Size[1],450) + 20
2106	ResidueRBDisplay.SetSize(Size)
2107	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2108	Size[1] = min(600,Size[1])
2109	G2frame.dataFrame.setSizePosLeft(Size)
2110
2111	def SetStatusLine(text):
2112	Status.SetStatusText(text)
2113
2114	if G2frame.dataDisplay:
2115	G2frame.dataDisplay.Destroy()
2116	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RigidBodyMenu)
2117	G2frame.dataFrame.SetLabel('Rigid bodies')
2118	if not G2frame.dataFrame.GetStatusBar():
2119	Status = G2frame.dataFrame.CreateStatusBar()
2120	SetStatusLine('')
2121
2122	G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
2123
2124	VectorRB = wx.ScrolledWindow(G2frame.dataDisplay)
2125	G2frame.dataDisplay.AddPage(VectorRB,'Vector rigid bodies')
2126	ResidueRB = wx.ScrolledWindow(G2frame.dataDisplay)
2127	G2frame.dataDisplay.AddPage(ResidueRB,'Residue rigid bodies')
2128	UpdateVectorRB()
2129	G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2130	wx.CallAfter(OnPageChanged,None)

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