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source: trunk/GSASIIconstrGUI.py @ 3735

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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2018-11-16 20:43:31 +0000 (Fri, 16 Nov 2018) $
5	# $Author: vondreele $
6	# $Revision: 3735 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 3735 2018-11-16 20:43:31Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIconstrGUI: Constraint GUI routines
12	------------------------------------------
13
14	Used to define constraints and rigid bodies.
15
16	'''
17	from __future__ import division, print_function
18	import sys
19	import wx
20	import wx.grid as wg
21	import random as ran
22	import numpy as np
23	import numpy.ma as ma
24	import numpy.linalg as nl
25	import os.path
26	import GSASIIpath
27	GSASIIpath.SetVersionNumber("$Revision: 3735 $")
28	import GSASIIElem as G2elem
29	import GSASIIElemGUI as G2elemGUI
30	import GSASIIstrIO as G2stIO
31	import GSASIImapvars as G2mv
32	import GSASIImath as G2mth
33	import GSASIIlattice as G2lat
34	import GSASIIdataGUI as G2gd
35	import GSASIIctrlGUI as G2G
36	import GSASIIplot as G2plt
37	import GSASIIobj as G2obj
38	import GSASIIspc as G2spc
39	VERY_LIGHT_GREY = wx.Colour(235,235,235)
40
41	class ConstraintDialog(wx.Dialog):
42	'''Window to edit Constraint values
43	'''
44	def __init__(self,parent,title,text,data,separator='*',varname="",varyflag=False):
45	wx.Dialog.__init__(self,parent,-1,'Edit '+title,
46	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
47	self.data = data[:]
48	self.newvar = [varname,varyflag]
49	panel = wx.Panel(self)
50	mainSizer = wx.BoxSizer(wx.VERTICAL)
51	topLabl = wx.StaticText(panel,-1,text)
52	mainSizer.Add((10,10),1)
53	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
54	mainSizer.Add((10,10),1)
55	dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2)
56	self.OkBtn = wx.Button(panel,wx.ID_OK)
57	for id in range(len(self.data)):
58	lbl1 = lbl = str(self.data[id][1])
59	if lbl[-1] != '=': lbl1 = lbl + ' ' + separator + ' '
60	name = wx.StaticText(panel,wx.ID_ANY,lbl1,
61	style=wx.ALIGN_RIGHT)
62	scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0,
63	typeHint=float,
64	OKcontrol=self.DisableOK)
65	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
66	dataGridSizer.Add(scale,0,wx.RIGHT,3)
67	if ':' in lbl:
68	dataGridSizer.Add(
69	wx.StaticText(panel,-1,G2obj.fmtVarDescr(lbl)),
70	0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
71	else:
72	dataGridSizer.Add((-1,-1))
73	if title == 'New Variable':
74	name = wx.StaticText(panel,wx.ID_ANY,"New variable's\nname (optional)",
75	style=wx.ALIGN_CENTER)
76	scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0,
77	typeHint=str,notBlank=False)
78	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
79	dataGridSizer.Add(scale,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
80	self.refine = wx.CheckBox(panel,label='Refine?')
81	self.refine.SetValue(self.newvar[1]==True)
82	self.refine.Bind(wx.EVT_CHECKBOX, self.OnCheckBox)
83	dataGridSizer.Add(self.refine,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
84
85	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
86	self.OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
87	self.OkBtn.SetDefault()
88	cancelBtn = wx.Button(panel,wx.ID_CANCEL)
89	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
90	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
91	btnSizer.Add((20,20),1)
92	btnSizer.Add(self.OkBtn)
93	btnSizer.Add((20,20),1)
94	btnSizer.Add(cancelBtn)
95	btnSizer.Add((20,20),1)
96
97	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
98	panel.SetSizer(mainSizer)
99	panel.Fit()
100	self.Fit()
101	self.CenterOnParent()
102
103	def DisableOK(self,setting):
104	if setting:
105	self.OkBtn.Enable()
106	else:
107	self.OkBtn.Disable()
108
109	def OnCheckBox(self,event):
110	self.newvar[1] = self.refine.GetValue()
111
112	def OnOk(self,event):
113	parent = self.GetParent()
114	parent.Raise()
115	self.EndModal(wx.ID_OK)
116
117	def OnCancel(self,event):
118	parent = self.GetParent()
119	parent.Raise()
120	self.EndModal(wx.ID_CANCEL)
121
122	def GetData(self):
123	return self.data
124
125	################################################################################
126	##### Constraints
127	################################################################################
128
129	def UpdateConstraints(G2frame,data):
130	'''Called when Constraints tree item is selected.
131	Displays the constraints in the data window
132	'''
133	if not data:
134	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
135	if 'Global' not in data: #patch
136	data['Global'] = []
137	# DEBUG code ########################################
138	#import GSASIIconstrGUI
139	#reload(GSASIIconstrGUI)
140	#reload(G2obj)
141	#reload(G2stIO)
142	#import GSASIIstrMain
143	#reload(GSASIIstrMain)
144	#reload(G2mv)
145	#reload(G2gd)
146	###################################################
147	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
148	if not len(Phases) or not len(Histograms):
149	dlg = wx.MessageDialog(G2frame,'You need both phases and histograms to see Constraints',
150	'No phases or histograms')
151	dlg.CenterOnParent()
152	dlg.ShowModal()
153	dlg.Destroy()
154	return
155	G2obj.IndexAllIds(Histograms,Phases)
156	##################################################################################
157	# patch: convert old-style (str) variables in constraints to G2VarObj objects
158	for key,value in data.items():
159	if key.startswith('_'): continue
160	j = 0
161	for cons in value:
162	#print cons # DEBUG
163	for i in range(len(cons[:-3])):
164	if type(cons[i][1]) is str:
165	cons[i][1] = G2obj.G2VarObj(cons[i][1])
166	j += 1
167	if j:
168	print (str(key) + ': '+str(j)+' variable(s) as strings converted to objects')
169	##################################################################################
170	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
171	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
172	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
173	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
174	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','waveType','Vol','isMag',]
175	globalList = list(rbDict.keys())
176	globalList.sort()
177	try:
178	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
179	except KeyError:
180	G2frame.ErrorDialog('Constraint Error','Constraints cannot be set until a cycle of least squares'+
181	' has been run.\nWe suggest you refine a scale factor.')
182	return
183
184	# create a list of the phase variables
185	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
186	phaseList = []
187	for item in phaseDict:
188	if item.split(':')[2] not in badPhaseParms:
189	phaseList.append(item)
190	phaseList.sort()
191	phaseAtNames = {}
192	phaseAtTypes = {}
193	TypeList = []
194	for item in phaseList:
195	Split = item.split(':')
196	if Split[2][:2] in ['AU','Af','dA','AM']:
197	Id = int(Split[0])
198	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
199	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
200	if phaseAtTypes[item] not in TypeList:
201	TypeList.append(phaseAtTypes[item])
202	else:
203	phaseAtNames[item] = ''
204	phaseAtTypes[item] = ''
205
206	# create a list of the hist*phase variables
207	seqList = G2frame.testSeqRefineMode()
208	if seqList: # for sequential refinement, only process 1st histgram in list
209	histDict = {seqList[0]:Histograms[seqList[0]]}
210	else:
211	histDict = Histograms
212	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False,resetRefList=False)
213	hapList = sorted([i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)])
214	if seqList: # convert histogram # to wildcard
215	wildList = [] # list of variables with "*" for histogram number
216	for i in hapList:
217	s = i.split(':')
218	if s[1] == "": continue
219	s[1] = '*'
220	sj = ':'.join(s)
221	if sj not in wildList: wildList.append(sj)
222	hapList = wildList
223	histVary,histDict,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
224	histList = list(histDict.keys())
225	histList.sort()
226	if seqList: # convert histogram # to wildcard
227	wildList = [] # list of variables with "*" for histogram number
228	for i in histList:
229	s = i.split(':')
230	if s[1] == "": continue
231	s[1] = '*'
232	sj = ':'.join(s)
233	if sj not in wildList: wildList.append(sj)
234	histList = wildList
235	Indx = {}
236	G2frame.Page = [0,'phs']
237
238	def FindEquivVarb(name,nameList):
239	'Creates a list of variables appropriate to constrain with name'
240	outList = []
241	#phlist = []
242	items = name.split(':')
243	namelist = [items[2],]
244	if 'dA' in name:
245	namelist = ['dAx','dAy','dAz']
246	elif 'AU' in name:
247	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
248	elif 'AM' in name:
249	namelist = ['AMx','AMy','AMz']
250	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
251	namelist = ['A0','A1','A2','A3','A4','A5']
252	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
253	namelist = ['D11','D22','D33','D12','D13','D23']
254	elif 'Tm' in name:
255	namelist = ['Tmin','Tmax']
256	elif 'RB' in name:
257	rbfx = 'RB'+items[2][2]
258	if 'T' in name and 'Tr' not in name:
259	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
260	if 'L' in name:
261	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
262	if 'S' in name:
263	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
264	if 'U' in name:
265	namelist = [rbfx+'U',]
266
267	for item in nameList:
268	keys = item.split(':')
269	#if keys[0] not in phlist:
270	# phlist.append(keys[0])
271	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
272	keys[1] = '*'
273	mitem = ':'.join(keys)
274	if mitem == name: continue
275	if mitem not in outList: outList.append(mitem)
276	elif keys[2] in namelist and item != name:
277	outList.append(item)
278	return outList
279
280	def SelectVarbs(page,FrstVarb,varList,legend,constType):
281	'''Select variables used in constraints after one variable has
282	been selected. This routine determines the appropriate variables to be
283	used based on the one that has been selected and asks for more to be added.
284
285	It then creates the constraint and adds it to the constraints list.
286
287	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
288	OnAddHold)
289
290	:param list page: defines calling page -- type of variables to be used
291	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
292	:param list varList: list of other appropriate variables to select from
293	:param str legend: header for selection dialog
294	:param str constType: type of constraint to be generated
295	:returns: a constraint, as defined in
296	:ref:`GSASIIobj <Constraint_definitions_table>`
297	'''
298	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
299	meaning = G2obj.getDescr(FrstVarb.name)
300	if not meaning:
301	meaning = "(no definition found!)"
302	l = str(FrstVarb).split(':')
303	# make lists of phases & histograms to iterate over
304	phaselist = [l[0]]
305	if l[0]:
306	phaselbl = ['phase #'+l[0]]
307	if len(Phases) > 1:
308	phaselist += ['all']
309	phaselbl += ['all phases']
310	else:
311	phaselbl = ['']
312	histlist = [l[1]]
313	if l[1] == '*':
314	pass
315	elif l[1]:
316	histlbl = ['histogram #'+l[1]]
317	if len(Histograms) > 1:
318	histlist += ['all']
319	histlbl += ['all histograms']
320	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
321	i = 0
322	for hist in Histograms:
323	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
324	if i > 1:
325	histlist += ['all='+typ]
326	histlbl += ['all '+typ+' histograms']
327	else:
328	histlbl = ['']
329	# make a list of equivalent parameter names
330	nameList = [FrstVarb.name]
331	for var in varList:
332	nam = var.split(":")[2]
333	if nam not in nameList: nameList += [nam]
334	# add "wild-card" names to the list of variables
335	if l[1] == '*':
336	pass
337	elif page[1] == 'phs':
338	if 'RB' in FrstVarb.name:
339	pass
340	elif FrstVarb.atom is None:
341	for nam in nameList:
342	for ph,plbl in zip(phaselist,phaselbl):
343	if plbl: plbl = 'For ' + plbl
344	var = ph+"::"+nam
345	if var == str(FrstVarb) or var in varList: continue
346	varList += [var]
347	choices.append([var,plbl,meaning])
348	else:
349	for nam in nameList:
350	for ph,plbl in zip(phaselist,phaselbl):
351	if plbl: plbl = ' in ' + plbl
352	for atype in ['']+TypeList:
353	if atype:
354	albl = "For "+atype+" atoms"
355	akey = "all="+atype
356	else:
357	albl = "For all atoms"
358	akey = "all"
359	var = ph+"::"+nam+":"+akey
360	if var == str(FrstVarb) or var in varList: continue
361	varList += [var]
362	choices.append([var,albl+plbl,meaning])
363	elif page[1] == 'hap':
364	if FrstVarb.name == "Scale":
365	meaning = "Phase fraction"
366	for nam in nameList:
367	for ph,plbl in zip(phaselist,phaselbl):
368	if plbl: plbl = 'For ' + plbl
369	for hst,hlbl in zip(histlist,histlbl):
370	if hlbl:
371	if plbl:
372	hlbl = ' in ' + hlbl
373	else:
374	hlbl = 'For ' + hlbl
375	var = ph+":"+hst+":"+nam
376	if var == str(FrstVarb) or var in varList: continue
377	varList += [var]
378	choices.append([var,plbl+hlbl,meaning])
379	elif page[1] == 'hst':
380	if FrstVarb.name == "Scale":
381	meaning = "Scale factor"
382	for nam in nameList:
383	for hst,hlbl in zip(histlist,histlbl):
384	if hlbl:
385	hlbl = 'For ' + hlbl
386	var = ":"+hst+":"+nam
387	if var == str(FrstVarb) or var in varList: continue
388	varList += [var]
389	choices.append([var,hlbl,meaning])
390	elif page[1] == 'glb' or page[1] == 'sym':
391	pass
392	else:
393	raise Exception('Unknown constraint page '+ page[1])
394	if len(choices):
395	l1 = l2 = 1
396	for i1,i2,i3 in choices:
397	l1 = max(l1,len(i1))
398	l2 = max(l2,len(i2))
399	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
400	atchoices = [fmt.format(*i1) for i1 in choices] # reformat list as str with columns
401	dlg = G2G.G2MultiChoiceDialog(
402	G2frame,legend,
403	'Constrain '+str(FrstVarb)+' with...',atchoices,
404	toggle=False,size=(625,400),monoFont=True)
405	dlg.CenterOnParent()
406	res = dlg.ShowModal()
407	Selections = dlg.GetSelections()[:]
408	dlg.Destroy()
409	if res != wx.ID_OK: return []
410	if len(Selections) == 0:
411	dlg = wx.MessageDialog(
412	G2frame,
413	'No variables were selected to include with '+str(FrstVarb),
414	'No variables')
415	dlg.CenterOnParent()
416	dlg.ShowModal()
417	dlg.Destroy()
418	return []
419	else:
420	dlg = wx.MessageDialog(
421	G2frame,
422	'There are no appropriate variables to include with '+str(FrstVarb),
423	'No variables')
424	dlg.CenterOnParent()
425	dlg.ShowModal()
426	dlg.Destroy()
427	return []
428	# now process the variables provided by the user
429	varbs = [str(FrstVarb),] # list of selected variables
430	for sel in Selections:
431	var = varList[sel]
432	# phase(s) included
433	l = var.split(':')
434	if l[0] == "all":
435	phlist = [str(Phases[phase]['pId']) for phase in Phases]
436	else:
437	phlist = [l[0]]
438	# histogram(s) included
439	if l[1] == "all":
440	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
441	elif '=' in l[1]:
442	htyp = l[1].split('=')[1]
443	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
444	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
445	else:
446	hstlist = [l[1]]
447	if len(l) == 3:
448	for ph in phlist:
449	for hst in hstlist:
450	var = ph + ":" + hst + ":" + l[2]
451	if var in varbs: continue
452	varbs.append(var)
453	else: # constraints with atoms or rigid bodies
454	if len(l) == 5: # rigid body parameter
455	var = ':'.join(l)
456	if var in varbs: continue
457	varbs.append(var)
458	elif l[3] == "all":
459	for ph in phlist:
460	key = G2obj.LookupPhaseName(ph)[0]
461	for hst in hstlist: # should be blank
462	for iatm,at in enumerate(Phases[key]['Atoms']):
463	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
464	if var in varbs: continue
465	varbs.append(var)
466	elif '=' in l[3]:
467	for ph in phlist:
468	key = G2obj.LookupPhaseName(ph)[0]
469	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
470	for hst in hstlist: # should be blank
471	atyp = l[3].split('=')[1]
472	for iatm,at in enumerate(Phases[key]['Atoms']):
473	if at[ct] != atyp: continue
474	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
475	if var in varbs: continue
476	varbs.append(var)
477	else:
478	for ph in phlist:
479	key = G2obj.LookupPhaseName(ph)[0]
480	for hst in hstlist: # should be blank
481	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
482	if var in varbs: continue
483	varbs.append(var)
484	if len(varbs) >= 1 or 'constraint' in constType:
485	constr = [[1.0,FrstVarb]]
486	for item in varbs[1:]:
487	constr += [[1.0,G2obj.G2VarObj(item)]]
488	if 'equivalence' in constType:
489	return [constr+[None,None,'e']]
490	elif 'function' in constType:
491	return [constr+[None,False,'f']]
492	elif 'constraint' in constType:
493	return [constr+[1.0,None,'c']]
494	else:
495	raise Exception('Unknown constraint type: '+str(constType))
496	else:
497	dlg = wx.MessageDialog(
498	G2frame,
499	'There are no selected variables to include with '+str(FrstVarb),
500	'No variables')
501	dlg.CenterOnParent()
502	dlg.ShowModal()
503	dlg.Destroy()
504	return []
505
506	def FindAllCons(data):
507	''' Find all constraints
508	'''
509	allcons = []
510	for key in data:
511	if key.startswith('_'): continue
512	allcons += data[key]
513	return allcons
514
515	def CheckConstraints(constraintSet):
516	'''Check for errors in a set of constraints. Constraints based on symmetry (etc.)
517	are generated by running :func:`GSASIIstrIO.GetPhaseData`.
518	'''
519	G2mv.InitVars()
520	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(constraintSet)
521	# generate symmetry constraints to check for conflicts
522	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
523	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
524	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
525	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
526	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
527	Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
528	msg = G2mv.EvaluateMultipliers(constDictList,phaseDict)
529	if msg: return 'Unable to interpret multiplier(s): '+msg
530	return G2mv.CheckConstraints('',constDictList,fixedList)
531
532	def CheckAddedConstraint(newcons):
533	'''Check a new constraint that has just been input.
534	If there is an error display a message and discard the last entry
535
536	Since the varylist is not available, no warning messages
537	should be generated here
538
539	:returns: True if constraint should be added
540	'''
541
542	allcons1 = FindAllCons(data)
543	allcons = allcons1[:]
544	allcons += newcons
545	if not len(allcons): return True
546	errmsg,warnmsg = CheckConstraints(allcons)
547	if errmsg:
548	G2frame.ErrorDialog('Constraint Error',
549	'Error with newly added constraint:\n'+errmsg+
550	'\nIgnoring newly added constraint',parent=G2frame)
551	# Note no multiplier formulas in GUI, skipping EvaluateMultipliers
552	# reset error status
553	errmsg,warnmsg = CheckConstraints(allcons1)
554	if errmsg:
555	print (errmsg)
556	print (G2mv.VarRemapShow([],True))
557	return False
558	elif warnmsg:
559	print ('Unexpected contraint warning:\n'+warnmsg)
560	return True
561
562	def CheckChangedConstraint():
563	'''Check all constraints after an edit has been made.
564	If there is an error display a message and reject the change.
565
566	Since the varylist is not available, no warning messages
567	should be generated.
568
569	:returns: True if the edit should be retained
570	'''
571	allcons = FindAllCons(data)
572	if not len(allcons): return True
573	# Note no multiplier formulas in GUI, skipping EvaluateMultipliers
574	errmsg,warnmsg = CheckConstraints(allcons)
575	if errmsg:
576	G2frame.ErrorDialog('Constraint Error',
577	'Error after editing constraint:\n'+errmsg+
578	'\nDiscarding last constraint edit',parent=G2frame)
579	# reset error status
580	errmsg,warnmsg = CheckConstraints(allcons)
581	if errmsg:
582	print (errmsg)
583	print (G2mv.VarRemapShow([],True))
584	return False
585	elif warnmsg:
586	print ('Unexpected contraint warning:\n'+warnmsg)
587	return True
588
589	def PageSelection(page):
590	'Decode page reference'
591	if page[1] == "phs":
592	vartype = "phase"
593	varList = G2obj.removeNonRefined(phaseList) # remove any non-refinable prms from list
594	constrDictEnt = 'Phase'
595	elif page[1] == "hap":
596	vartype = "Histogram*Phase"
597	varList = G2obj.removeNonRefined(hapList) # remove any non-refinable prms from list
598	constrDictEnt = 'HAP'
599	elif page[1] == "hst":
600	vartype = "Histogram"
601	varList = G2obj.removeNonRefined(histList) # remove any non-refinable prms from list
602	constrDictEnt = 'Hist'
603	elif page[1] == "glb":
604	vartype = "Global"
605	varList = G2obj.removeNonRefined(globalList) # remove any non-refinable prms from list
606
607	constrDictEnt = 'Global'
608	elif page[1] == "sym":
609	return None,None,None
610	else:
611	raise Exception('Should not happen!')
612	return vartype,varList,constrDictEnt
613
614	def OnAddHold(event):
615	'''Create a new Hold constraint
616
617	Hold constraints allows the user to select one variable (the list of available
618	variables depends on which tab is currently active).
619	'''
620	page = G2frame.Page
621	vartype,varList,constrDictEnt = PageSelection(page)
622	if vartype is None: return
623	varList = G2obj.SortVariables(varList)
624	title1 = "Hold "+vartype+" variable"
625	if not varList:
626	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
627	parent=G2frame)
628	return
629	l2 = l1 = 1
630	for i in varList:
631	l1 = max(l1,len(i))
632	loc,desc = G2obj.VarDescr(i)
633	l2 = max(l2,len(loc))
634	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
635	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
636	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
637	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
638	dlg = G2G.G2MultiChoiceDialog(G2frame,
639	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
640	dlg.CenterOnParent()
641	if dlg.ShowModal() == wx.ID_OK:
642	for sel in dlg.GetSelections():
643	Varb = varList[sel]
644	VarObj = G2obj.G2VarObj(Varb)
645	newcons = [[[0.0,VarObj],None,None,'h']]
646	if CheckAddedConstraint(newcons):
647	data[constrDictEnt] += newcons
648	dlg.Destroy()
649	wx.CallAfter(OnPageChanged,None)
650
651	def OnAddEquivalence(event):
652	'''add an Equivalence constraint'''
653	page = G2frame.Page
654	vartype,varList,constrDictEnt = PageSelection(page)
655	if vartype is None: return
656	title1 = "Create equivalence constraint between "+vartype+" variables"
657	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
658	if not varList:
659	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
660	parent=G2frame)
661	return
662	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
663	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
664
665	def OnAddAtomEquiv(event):
666	''' Add equivalences between all parameters on atoms '''
667	page = G2frame.Page
668	vartype,varList,constrDictEnt = PageSelection(page)
669	if vartype is None: return
670	title1 = "Setup equivalent atom variables"
671	title2 = "Select additional atoms(s) to be equivalent with "
672	if not varList:
673	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
674	parent=G2frame)
675	return
676	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
677	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
678
679	def OnAddRiding(event):
680	''' Add riding equivalences between all parameters on atoms '''
681	page = G2frame.Page
682	vartype,varList,constrDictEnt = PageSelection(page)
683	if vartype is None: return
684	title1 = "Setup riding atoms "
685	title2 = "Select additional atoms(s) to ride on "
686	if not varList:
687	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
688	parent=G2frame)
689	return
690	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
691	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
692
693	def OnAddFunction(event):
694	'''add a Function (new variable) constraint'''
695	page = G2frame.Page
696	vartype,varList,constrDictEnt = PageSelection(page)
697	if vartype is None: return
698	title1 = "Setup new variable based on "+vartype+" variables"
699	title2 = "Include additional "+vartype+" variable(s) to be included with "
700	if not varList:
701	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
702	parent=G2frame)
703	return
704	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
705	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
706
707	def OnAddConstraint(event):
708	'''add a constraint equation to the constraints list'''
709	page = G2frame.Page
710	vartype,varList,constrDictEnt = PageSelection(page)
711	if vartype is None: return
712	title1 = "Creating constraint on "+vartype+" variables"
713	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
714	if not varList:
715	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
716	parent=G2frame)
717	return
718	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
719	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
720
721	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
722	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
723	and OnAddConstraint. Then create and check the constraint.
724	'''
725	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
726	if constType == 'equivalence':
727	omitVars = G2mv.GetDependentVars()
728	else:
729	omitVars = []
730	varList = G2obj.SortVariables([i for i in varList if i not in omitVars])
731	l2 = l1 = 1
732	for i in varList:
733	l1 = max(l1,len(i))
734	loc,desc = G2obj.VarDescr(i)
735	l2 = max(l2,len(loc))
736	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
737	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
738	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
739	title1,varListlbl,monoFont=True,size=(625,400))
740	dlg.CenterOnParent()
741	if dlg.ShowModal() == wx.ID_OK:
742	if constType == 'equivalence':
743	omitVars = G2mv.GetDependentVars() + G2mv.GetIndependentVars()
744	sel = dlg.GetSelection()
745	FrstVarb = varList[sel]
746	VarObj = G2obj.G2VarObj(FrstVarb)
747	moreVarb = G2obj.SortVariables(FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
748	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
749	if len(newcons) > 0:
750	if CheckAddedConstraint(newcons):
751	data[constrDictEnt] += newcons
752	dlg.Destroy()
753	wx.CallAfter(OnPageChanged,None)
754
755	def FindNeighbors(phase,FrstName,AtNames):
756	General = phase['General']
757	cx,ct,cs,cia = General['AtomPtrs']
758	Atoms = phase['Atoms']
759	atNames = [atom[ct-1] for atom in Atoms]
760	Cell = General['Cell'][1:7]
761	Amat,Bmat = G2lat.cell2AB(Cell)
762	atTypes = General['AtomTypes']
763	Radii = np.array(General['BondRadii'])
764	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
765	Orig = atNames.index(FrstName.split()[1])
766	OType = Atoms[Orig][ct]
767	XYZ = G2mth.getAtomXYZ(Atoms,cx)
768	Neigh = []
769	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
770	dist = np.sqrt(np.sum(Dx**2,axis=1))
771	sumR = AtInfo[OType]+0.5 #H-atoms only!
772	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
773	for j in IndB[0]:
774	if j != Orig:
775	Neigh.append(AtNames[j])
776	return Neigh
777
778	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
779	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
780	check the constraints. Riding for H atoms only.
781	'''
782	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
783	for item in varList:
784	atName = G2obj.VarDescr(item)[0]
785	if atName in Atoms:
786	Atoms[atName].append(item)
787	AtNames = list(Atoms.keys())
788	AtNames.sort()
789	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
790	title1,AtNames,monoFont=True,size=(625,400))
791	dlg.CenterOnParent()
792	FrstAtom = ''
793	if dlg.ShowModal() == wx.ID_OK:
794	sel = dlg.GetSelection()
795	FrstAtom = AtNames[sel]
796	if 'riding' in constType:
797	phaseName = (FrstAtom.split(' in ')[1]).strip()
798	phase = Phases[phaseName]
799	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
800	else:
801	AtNames.remove(FrstAtom)
802	dlg.Destroy()
803	if FrstAtom == '':
804	print ('no atom selected')
805	return
806	dlg = G2G.G2MultiChoiceDialog(
807	G2frame,title2+FrstAtom,
808	'Constrain '+str(FrstAtom)+' with...',AtNames,
809	toggle=False,size=(625,400),monoFont=True)
810	if dlg.ShowModal() == wx.ID_OK:
811	Selections = dlg.GetSelections()[:]
812	else:
813	print ('no target atom selected')
814	dlg.Destroy()
815	return
816	dlg.Destroy()
817	for name in Atoms[FrstAtom]:
818	newcons = []
819	constr = []
820	if 'riding' in constType:
821	if 'AUiso' in name:
822	constr = [[1.0,G2obj.G2VarObj(name)]]
823	elif 'AU11' in name:
824	pass
825	elif 'AU' not in name:
826	constr = [[1.0,G2obj.G2VarObj(name)]]
827	else:
828	constr = [[1.0,G2obj.G2VarObj(name)]]
829	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
830	for sel in Selections:
831	name2 = Atoms[AtNames[sel]][0]
832	pid = name2.split(':',1)[0] #get phase id for 2nd atom
833	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
834	if 'riding' in constType:
835	pref = pid+pref
836	if 'AUiso' in pref:
837	parts = pref.split('AUiso')
838	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
839	elif 'AU' not in pref:
840	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
841	else:
842	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
843	if not constr:
844	continue
845	if 'frac' in pref and 'riding' not in constType:
846	newcons = [constr+[1.0,None,'c']]
847	else:
848	newcons = [constr+[None,None,'e']]
849	if len(newcons) > 0:
850	if CheckAddedConstraint(newcons):
851	data[constrDictEnt] += newcons
852	wx.CallAfter(OnPageChanged,None)
853
854	def MakeConstraintsSizer(name,pageDisplay):
855	'''Creates a sizer displaying all of the constraints entered of
856	the specified type.
857
858	:param str name: the type of constraints to be displayed ('HAP',
859	'Hist', 'Phase', 'Global', 'Sym-Generated')
860	:param wx.Panel pageDisplay: parent panel for sizer
861	:returns: wx.Sizer created by method
862	'''
863	if name == 'Sym-Generated': #show symmetry generated constraints
864	Sizer1 = wx.BoxSizer(wx.VERTICAL)
865	Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
866	'Equivalences generated based on cell/space group input'))
867	Sizer1.Add((-1,5))
868	Sizer = wx.FlexGridSizer(0,2,0,0)
869	Sizer1.Add(Sizer)
870	for sym in G2mv.GetSymEquiv():
871	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
872	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
873	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
874	Sizer.Add((-1,-1))
875	Sizer.Add((-1,2))
876	return Sizer1
877	constSizer = wx.FlexGridSizer(0,6,0,0)
878	maxlen = 50 # characters before wrapping a constraint
879	for Id,item in enumerate(data[name]):
880	refineflag = False
881	helptext = ""
882	eqString = ['',]
883	problemItem = False
884	for term in item[:-3]:
885	if str(term[1]) in G2mv.problemVars:
886	problemItem = True
887	if item[-1] == 'h': # Hold on variable
888	constSizer.Add((-1,-1),0) # blank space for edit button
889	typeString = 'FIXED'
890	var = str(item[0][1])
891	varMean = G2obj.fmtVarDescr(var)
892	eqString[-1] = var +' '
893	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
894	elif isinstance(item[-1],str): # not true on original-style (2011?) constraints
895	constEdit = wx.Button(pageDisplay,wx.ID_ANY,'Edit',style=wx.BU_EXACTFIT)
896	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
897	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
898	Indx[constEdit.GetId()] = [Id,name]
899	if item[-1] == 'f':
900	helptext = "A new variable"
901	if item[-3]:
902	helptext += " named "+str(item[-3])
903	helptext += " is created from a linear combination of the following variables:\n"
904	for term in item[:-3]:
905	var = str(term[1])
906	if len(eqString[-1]) > maxlen:
907	eqString.append(' ')
908	m = term[0]
909	if eqString[-1] != '':
910	if m >= 0:
911	eqString[-1] += ' + '
912	else:
913	eqString[-1] += ' - '
914	m = abs(m)
915	eqString[-1] += '%.3f*%s '%(m,var)
916	varMean = G2obj.fmtVarDescr(var)
917	helptext += "\n" + var + " ("+ varMean + ")"
918	if '_Explain' in data:
919	if data['_Explain'].get(item[-3]):
920	helptext += '\n\n'
921	helptext += data['_Explain'][item[-3]]
922	# typeString = 'NEWVAR'
923	# if item[-3]:
924	# eqString[-1] += ' = '+item[-3]
925	# else:
926	# eqString[-1] += ' = New Variable'
927	if item[-3]:
928	typeString = item[-3] + ' = '
929	else:
930	typeString = 'New Variable = '
931	#print 'refine',item[-2]
932	refineflag = True
933	elif item[-1] == 'c':
934	helptext = "The following variables constrained to equal a constant:"
935	for term in item[:-3]:
936	var = str(term[1])
937	if len(eqString[-1]) > maxlen:
938	eqString.append(' ')
939	if eqString[-1] != '':
940	if term[0] > 0:
941	eqString[-1] += ' + '
942	else:
943	eqString[-1] += ' - '
944	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
945	varMean = G2obj.fmtVarDescr(var)
946	helptext += "\n" + var + " ("+ varMean + ")"
947	typeString = 'CONST'
948	eqString[-1] += ' = '+str(item[-3])
949	elif item[-1] == 'e':
950	helptext = "The following variables are set to be equivalent, noting multipliers:"
951	normval = item[:-3][1][0]
952	for i,term in enumerate(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 i == 0: # move independent variable to end
958	indepterm = term
959	continue
960	elif eqString[-1] != '':
961	eqString[-1] += ' = '
962	if normval/term[0] == 1:
963	eqString[-1] += '%s'% var
964	else:
965	eqString[-1] += '%.3f*%s'%(normval/term[0],var)
966	varMean = G2obj.fmtVarDescr(var)
967	helptext += "\n" + var + " ("+ varMean + ")"
968	if normval/indepterm[0] == 1:
969	eqString[-1] += ' = %s'% str(indepterm[1])
970	else:
971	eqString[-1] += ' = %.3f*%s'%(normval/indepterm[0],str(indepterm[1]))
972	typeString = 'EQUIV'
973	else:
974	print ('Unexpected constraint'+item)
975
976	else:
977	print ('Removing old-style constraints')
978	data[name] = []
979	return constSizer
980	constDel = wx.Button(pageDisplay,wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
981	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
982	Indx[constDel.GetId()] = [Id,name]
983	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
984	if helptext:
985	ch = G2G.HelpButton(pageDisplay,helptext)
986	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
987	else:
988	constSizer.Add((-1,-1))
989	if refineflag:
990	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
991	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
992	else:
993	constSizer.Add((-1,-1))
994	constSizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,typeString),
995	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
996	if problemItem: eqString[-1] += ' -- Conflict: see console'
997	if len(eqString) > 1:
998	Eq = wx.BoxSizer(wx.VERTICAL)
999	for s in eqString:
1000	line = wx.StaticText(pageDisplay,wx.ID_ANY,s)
1001	if problemItem: line.SetBackgroundColour(wx.YELLOW)
1002	Eq.Add(line,0,wx.ALIGN_CENTER_VERTICAL)
1003	Eq.Add((-1,4))
1004	else:
1005	Eq = wx.StaticText(pageDisplay,wx.ID_ANY,eqString[0])
1006	if problemItem: Eq.SetBackgroundColour(wx.YELLOW)
1007	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
1008	return constSizer
1009
1010	def OnConstDel(event):
1011	'Delete a constraint'
1012	Obj = event.GetEventObject()
1013	Id,name = Indx[Obj.GetId()]
1014	del data[name][Id]
1015	allcons = FindAllCons(data) #should I call CheckChangedConstraint() instead?
1016	if not len(allcons): return
1017	CheckConstraints(allcons)
1018	wx.CallAfter(OnPageChanged,None)
1019
1020	def OnConstEdit(event):
1021	'''Called to edit an individual contraint in response to a
1022	click on its Edit button
1023	'''
1024	Obj = event.GetEventObject()
1025	Id,name = Indx[Obj.GetId()]
1026	if data[name][Id][-1] == 'f':
1027	items = data[name][Id][:-3]
1028	constType = 'New Variable'
1029	if data[name][Id][-3]:
1030	varname = data[name][Id][-3]
1031	else:
1032	varname = ""
1033	lbl = 'Enter value for each term in constraint; sum = new variable'
1034	dlg = ConstraintDialog(G2frame,constType,lbl,items,
1035	varname=varname,varyflag=data[name][Id][-2])
1036	elif data[name][Id][-1] == 'c':
1037	items = data[name][Id][:-3]+[
1038	[data[name][Id][-3],'fixed value =']]
1039	constType = 'Constraint'
1040	lbl = 'Edit value for each term in constant constraint sum'
1041	dlg = ConstraintDialog(G2frame,constType,lbl,items)
1042	elif data[name][Id][-1] == 'e':
1043	items = data[name][Id][:-3]
1044	constType = 'Equivalence'
1045	lbl = 'The following terms are set to be equal:'
1046	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
1047	else:
1048	return
1049	try:
1050	prev = data[name][Id][:]
1051	if dlg.ShowModal() == wx.ID_OK:
1052	result = dlg.GetData()
1053	for i in range(len(data[name][Id][:-3])):
1054	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
1055	data[name][Id][i] = list(data[name][Id][i])
1056	data[name][Id][i][0] = result[i][0]
1057	if data[name][Id][-1] == 'c':
1058	data[name][Id][-3] = str(result[-1][0])
1059	elif data[name][Id][-1] == 'f':
1060	# process the variable name to put in global form (::var)
1061	varname = str(dlg.newvar[0]).strip().replace(' ','_')
1062	if varname.startswith('::'):
1063	varname = varname[2:]
1064	varname = varname.replace(':',';')
1065	if varname:
1066	data[name][Id][-3] = varname
1067	else:
1068	data[name][Id][-3] = ''
1069	data[name][Id][-2] = dlg.newvar[1]
1070	if not CheckChangedConstraint():
1071	data[name][Id] = prev
1072	except:
1073	import traceback
1074	print (traceback.format_exc())
1075	finally:
1076	dlg.Destroy()
1077	wx.CallAfter(OnPageChanged,None)
1078
1079	def UpdateConstraintPanel(panel,typ):
1080	'''Update the contents of the selected Constraint
1081	notebook tab. Called in :func:`OnPageChanged`
1082	'''
1083	if panel.GetSizer(): panel.GetSizer().Clear(True)
1084	Siz = wx.BoxSizer(wx.VERTICAL)
1085	Siz.Add((5,5),0)
1086	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
1087	panel.SetSizer(Siz,True)
1088	Size = Siz.GetMinSize()
1089	Size[0] += 40
1090	Size[1] = max(Size[1],450) + 20
1091	panel.SetSize(Size)
1092	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1093	panel.Show()
1094
1095	def OnPageChanged(event):
1096	'''Called when a tab is pressed or when a "select tab" menu button is
1097	used (see RaisePage), or to refresh the current tab contents (event=None)
1098	'''
1099	if event: #page change event!
1100	page = event.GetSelection()
1101	else: # called directly, get current page
1102	page = G2frame.constr.GetSelection()
1103	G2frame.constr.ChangeSelection(page)
1104	text = G2frame.constr.GetPageText(page)
1105	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1106	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1107	if text == 'Histogram/Phase':
1108	enableEditCons = [False]+4*[True]
1109	G2frame.Page = [page,'hap']
1110	UpdateConstraintPanel(HAPConstr,'HAP')
1111	elif text == 'Histogram':
1112	enableEditCons = [False]+4*[True]
1113	G2frame.Page = [page,'hst']
1114	UpdateConstraintPanel(HistConstr,'Hist')
1115	elif text == 'Phase':
1116	enableEditCons = 5*[True]
1117	G2frame.Page = [page,'phs']
1118	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1119	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
1120	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1121	if GSASIIpath.GetConfigValue('debug'):
1122	print ('DBG_wx error: PhaseConstr not cleanly deleted after Refine')
1123	return
1124	UpdateConstraintPanel(PhaseConstr,'Phase')
1125	elif text == 'Global':
1126	enableEditCons = [False]+4*[True]
1127	G2frame.Page = [page,'glb']
1128	UpdateConstraintPanel(GlobalConstr,'Global')
1129	else:
1130	enableEditCons = 5*[False]
1131	G2frame.Page = [page,'sym']
1132	UpdateConstraintPanel(SymConstr,'Sym-Generated')
1133	# remove menu items when not allowed
1134	for obj,flag in zip(G2frame.dataWindow.ConstraintEdit.GetMenuItems(),enableEditCons):
1135	obj.Enable(flag)
1136	G2frame.dataWindow.SetDataSize()
1137
1138	def RaisePage(event):
1139	'Respond to a "select tab" menu button'
1140	try:
1141	i = (G2G.wxID_CONSPHASE,
1142	G2G.wxID_CONSHAP,
1143	G2G.wxID_CONSHIST,
1144	G2G.wxID_CONSGLOBAL,
1145	G2G.wxID_CONSSYM,
1146	).index(event.GetId())
1147	G2frame.constr.SetSelection(i)
1148	wx.CallAfter(OnPageChanged,None)
1149	except ValueError:
1150	print('Unexpected event in RaisePage')
1151
1152	def SetStatusLine(text):
1153	G2frame.GetStatusBar().SetStatusText(text,1)
1154
1155	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1156	SetStatusLine('')
1157
1158	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2G.wxID_CONSTRAINTADD)
1159	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1160	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1161	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1162	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1163	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1164	# tab commands
1165	for id in (G2G.wxID_CONSPHASE,
1166	G2G.wxID_CONSHAP,
1167	G2G.wxID_CONSHIST,
1168	G2G.wxID_CONSGLOBAL,
1169	G2G.wxID_CONSSYM,
1170	):
1171	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1172
1173	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1174	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1175	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1176	# note that order of pages is hard-coded in RaisePage
1177	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1178	G2frame.constr.AddPage(PhaseConstr,'Phase')
1179	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1180	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1181	HistConstr = wx.ScrolledWindow(G2frame.constr)
1182	G2frame.constr.AddPage(HistConstr,'Histogram')
1183	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1184	G2frame.constr.AddPage(GlobalConstr,'Global')
1185	SymConstr = wx.ScrolledWindow(G2frame.constr)
1186	G2frame.constr.AddPage(SymConstr,'Sym-Generated')
1187	wx.CallAfter(OnPageChanged,None)
1188	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1189	# validate all the constrants -- should not see any errors here normally
1190	allcons = FindAllCons(data)
1191	if not len(allcons): return
1192	errmsg,warnmsg = CheckConstraints(allcons)
1193	if errmsg:
1194	G2frame.ErrorDialog('Constraint Error',
1195	'Error in constraints:\n'+errmsg+'\nCheck console output for more information',
1196	parent=G2frame)
1197	print (errmsg)
1198	print (G2mv.VarRemapShow([],True))
1199	elif warnmsg:
1200	print ('Unexpected contraint warning:\n'+warnmsg)
1201
1202	################################################################################
1203	# check scale & phase fractions, create constraint if needed
1204	################################################################################
1205	def CheckAllScalePhaseFractions(G2frame):
1206	'''Check if scale factor and all phase fractions are refined without a constraint
1207	for all used histograms, if so, offer the user a chance to create a constraint
1208	on the sum of phase fractions
1209	'''
1210	histograms, phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1211	for i,hist in enumerate(histograms):
1212	CheckScalePhaseFractions(G2frame,hist,histograms,phases)
1213
1214	def CheckScalePhaseFractions(G2frame,hist,histograms,phases):
1215	'''Check if scale factor and all phase fractions are refined without a constraint
1216	for histogram hist, if so, offer the user a chance to create a constraint
1217	on the sum of phase fractions
1218	'''
1219	if G2frame.testSeqRefineMode():
1220	histStr = '*'
1221	else:
1222	histStr = str(histograms[hist]['hId'])
1223	# Is this powder?
1224	if not hist.startswith('PWDR '): return
1225	# do this only if the scale factor is varied
1226	if not histograms[hist]['Sample Parameters']['Scale'][1]: return
1227	# are all phase fractions varied in all used histograms?
1228	phaseCount = 0
1229	for p in phases:
1230	if hist not in phases[p]['Histograms']: continue
1231	if phases[p]['Histograms'][hist]['Use'] and not phases[p]['Histograms'][hist]['Scale'][1]:
1232	return
1233	else:
1234	phaseCount += 1
1235
1236	# all phase fractions and scale factor varied, now scan through constraints
1237	sub = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1238	Constraints = G2frame.GPXtree.GetItemPyData(sub)
1239	for c in Constraints.get('HAP',[]):
1240	if c[-1] != 'c': continue
1241	if not c[-3]: continue
1242	if len(c[:-3]) != phaseCount: continue
1243	# got a constraint equation with right number of terms, is it on phase fractions for
1244	# the correct histogram?
1245	if all([(i[1].name == 'Scale' and i[1].varname().split(':')[1] == histStr) for i in c[:-3]]):
1246	# got a constraint, this is OK
1247	return
1248	dlg = wx.MessageDialog(G2frame,'You are refining the scale factor and all phase fractions for histogram #'+
1249	histStr+'. This will produce an unstable refinement. '+
1250	'Do you want to constrain the sum of phase fractions?','Create constraint?',wx.OK\|wx.CANCEL)
1251	if dlg.ShowModal() != wx.ID_OK:
1252	dlg.Destroy()
1253	return
1254	dlg.Destroy()
1255
1256	constr = []
1257	for p in phases:
1258	if hist not in phases[p]['Histograms']: continue
1259	if not phases[p]['Histograms'][hist]['Use']: continue
1260	constr += [[1.0,G2obj.G2VarObj(':'.join((str(phases[p]['pId']),histStr,'Scale')))]]
1261	constr += [1.0,None,'c']
1262	Constraints['HAP'] += [constr]
1263
1264	################################################################################
1265	#### Make nuclear/magnetic phase transition constraints - called by OnTransform in G2phsGUI
1266	################################################################################
1267
1268	def TransConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1269	'''Add constraints for new magnetic phase created via transformation of old
1270	nuclear one
1271	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1272	'''
1273
1274	def SetUniqAj(pId,iA,SGData):
1275	SGLaue = SGData['SGLaue']
1276	SGUniq = SGData['SGUniq']
1277	if SGLaue in ['m3','m3m']:
1278	if iA in [0,1,2]:
1279	parm = '%d::%s'%(pId,'A0')
1280	else:
1281	parm = None
1282	elif SGLaue in ['4/m','4/mmm']:
1283	if iA in [0,1]:
1284	parm = '%d::%s'%(pId,'A0')
1285	elif iA == 2:
1286	parm = '%d::%s'%(pId,'A2')
1287	else:
1288	parm = None
1289	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3']:
1290	if iA in [0,1,3]:
1291	parm = '%d::%s'%(pId,'A0')
1292	else:
1293	parm = None
1294	elif SGLaue in ['3R', '3mR']:
1295	if ia in [0,1,2]:
1296	parm = '%d::%s'%(pId,'A0')
1297	else:
1298	parm = '%d::%s'%(pId,'A3')
1299	elif SGLaue in ['mmm',]:
1300	if iA in [0,1,2]:
1301	parm = '%d::A%s'%(pId,iA)
1302	else:
1303	parm = None
1304	elif SGLaue == '2/m':
1305	if iA in [0,1,2]:
1306	parm = '%d::A%s'%(pId,iA)
1307	elif iA == 3 and SGUniq == 'c':
1308	parm = '%d::A%s'%(pId,iA)
1309	elif iA == 4 and SGUniq == 'b':
1310	parm = '%d::A%s'%(pId,iA)
1311	elif iA == 5 and SGUniq == 'a':
1312	parm = '%d::A%s'%(pId,iA)
1313	else:
1314	parm = None
1315	else:
1316	parm = '%d::A%s'%(pId,iA)
1317	return parm
1318
1319	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1320	UseList = newPhase['Histograms']
1321	detTrans = np.abs(nl.det(Trans))
1322	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1323
1324	opId = oldPhase['pId']
1325	npId = newPhase['pId']
1326	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1327	nAtoms = newPhase['Atoms']
1328	oSGData = oldPhase['General']['SGData']
1329	nSGData = newPhase['General']['SGData']
1330	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1331	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1332	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1333	if not item:
1334	return
1335	constraints = G2frame.GPXtree.GetItemPyData(item)
1336	parmDict = {}
1337	varyList = []
1338	xnames = ['dAx','dAy','dAz']
1339	# invTrans = nl.inv(Trans)
1340	# Us = ['AU11','AU22','AU33','AU12','AU13','AU23']
1341	# Uids = [[0,0,'AU11'],[1,1,'AU22'],[2,2,'AU33'],[0,1,'AU12'],[0,2,'AU13'],[1,2,'AU23']]
1342	for ia,code in enumerate(atCodes):
1343	atom = nAtoms[ia]
1344	if not ia and atom[cia] == 'A':
1345	wx.MessageDialog(G2frame,
1346	'Anisotropic thermal motion constraints are not developed at the present time',
1347	'Anisotropic thermal constraint?',style=wx.ICON_INFORMATION).ShowModal()
1348	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1349	CSX = G2spc.GetCSxinel(siteSym)
1350	# CSU = G2spc.GetCSuinel(siteSym)
1351	item = code.split('+')[0]
1352	iat,opr = item.split(':')
1353	Nop = abs(int(opr))%100-1
1354	if '-' in opr:
1355	Nop *= -1
1356	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1357	if Nop < 0: #inversion
1358	Opr *= -1
1359	XOpr = np.inner(Opr,Trans)
1360	for ix in list(set(CSX[0])):
1361	if not ix:
1362	continue
1363	name = xnames[ix-1]
1364	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1365	DepCons = []
1366	for iop,opval in enumerate(XOpr[ix-1]):
1367	if opval:
1368	DepCons.append([opval,G2obj.G2VarObj('%d::%s:%s'%(opId,xnames[iop],iat))])
1369	if len(DepCons) == 1:
1370	constraints['Phase'].append([DepCons[0],IndpCon,None,None,'e'])
1371	elif len(DepCons) > 1:
1372	for Dep in DepCons:
1373	Dep[0] *= -1
1374	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1375	for name in ['Afrac','AUiso']:
1376	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1377	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1378	constraints['Phase'].append([DepCons,IndpCon,None,None,'e'])
1379
1380	# DepConsDict = dict(zip(Us,[[],[],[],[],[],[]]))
1381	# for iu,Uid in enumerate(Uids):
1382	# UMT = np.zeros((3,3))
1383	# UMT[Uid[0],Uid[1]] = 1
1384	# nUMT = G2lat.prodMGMT(UMT,invTrans)
1385	# nUT = G2lat.UijtoU6(nUMT)
1386	# for iu,nU in enumerate(nUT):
1387	# if abs(nU) > 1.e-8:
1388	# parm = '%d::%s;%s'%(opId,Us[iu],iat)
1389	# DepConsDict[Uid[2]].append([abs(nU%1.),G2obj.G2VarObj(parm)])
1390	# nUcof = atom[iu:iu+6]
1391	# conStrings = []
1392	# for iU,Usi in enumerate(Us):
1393	# parm = '%d::%s;%d'%(npId,Usi,ia)
1394	# parmDict[parm] = nUcof[iU]
1395	# varyList.append(parm)
1396	# IndpCon = [1.0,G2obj.G2VarObj(parm)]
1397	# conStr = str([IndpCon,DepConsDict[Usi]])
1398	# if conStr in conStrings:
1399	# continue
1400	# conStrings.append(conStr)
1401	# if len(DepConsDict[Usi]) == 1:
1402	# if DepConsDict[Usi][0]:
1403	# constraints['Phase'].append([IndpCon,DepConsDict[Usi][0],None,None,'e'])
1404	# elif len(DepConsDict[Usi]) > 1:
1405	# for Dep in DepConsDict[Usi]:
1406	# Dep[0] *= -1
1407	# constraints['Phase'].append([IndpCon]+DepConsDict[Usi]+[0.0,None,'c'])
1408
1409	#how do I do Uij's for most Trans?
1410
1411	#unfortunately, this doesn't always work!
1412	# As = ['A0','A1','A2','A3','A4','A5']
1413	# Aids = [[0,0,'A0'],[1,1,'A1'],[2,2,'A2'],[0,1,'A3'],[0,2,'A4'],[1,2,'A5']]
1414	# DepConsDict = dict(zip(As,[[],[],[],[],[],[]]))
1415	# T = Trans
1416	##Symbolic code:
1417	# '''
1418	# T00*2a0 T01*2a1 T02*2a2 T00T01a3 T00T02a4 T01T02a5
1419	# T10*2a0 T11*2a1 T12*2a2 T10T11a3 T10T12a4 T11T12a5
1420	# T20*2a0 T21*2a1 T22*2a2 T20T21a3 T20T22a4 T21T22a5
1421	# 2T00T10a0 2T01T11a1 2T02T12a2 (T00T11 + T01T10)a3 (T00T12 + T02T10)a4 (T01T12 + T02T11)a5
1422	# 2T00T20a0 2T01T21a1 2T02T22a2 (T00T21 + T01T20)a3 (T00T22 + T02T20)a4 (T01T22 + T02T21)a5
1423	# 2T10T20a0 2T11T21a1 2T12T22a2 (T10T21 + T11T20)a3 (T10T22 + T12T20)a4 (T11T22 + T12T21)a5
1424	# '''
1425	# conMat = [
1426	# [T[0,0]2,T[0,1]2,T[0,2]*2,T[0,0]T[0,1],T[0,0]T[0,2],T[0,1]T[0,2]],
1427	# [T[1,0]2,T[1,1]2,T[1,2]*2,T[1,0]T[1,1],T[1,0]T[1,2],T[1,1]T[1,2]],
1428	# [T[2,0]2,T[2,1]2,T[2,2]*2,T[2,0]T[2,1],T[2,0]T[2,2],T[2,1]T[2,2]],
1429	# [2.T[0,0]T[1,0],2.T[0,1]T[1,1],2.T[0,2]T[1,2],T[0,0]T[1,1]+T[0,1]T[1,0],T[0,0]T[1,2]+T[0,2]T[1,0],T[0,1]T[1,2]+T[0,2]T[1,1]],
1430	# [2.T[0,0]T[2,0],2.T[0,1]T[2,1],2.T[0,2]T[2,2],T[0,0]T[2,1]+T[0,1]T[2,0],T[0,0]T[2,2]+T[0,2]T[2,0],T[0,1]T[2,2]+T[0,2]T[2,1]],
1431	# [2.T[1,0]T[2,0],2.T[1,1]T[2,1],2.T[1,2]T[2,2],T[1,0]T[2,1]+T[1,1]T[2,0],T[1,0]T[2,2]+T[1,2]T[2,0],T[1,1]T[2,2]+T[1,2]T[2,1]]]
1432	#
1433	# for iA,Aid in enumerate(Aids):
1434	# if abs(nAcof[iA]) > 1.e-8:
1435	# for ia in [0,1,2,3,4,5]:
1436	# cA = conMat[ia][iA]
1437	# if abs(cA) > 1.e-8:
1438	# parm = SetUniqAj(npId,ia,nSGData)
1439	# DepConsDict[Aid[2]].append([cA,G2obj.G2VarObj(parm)])
1440	# conStrings = []
1441	# for iA,Asi in enumerate(As):
1442	# parm = SetUniqAj(opId,iA,oSGData)
1443	# parmDict[parm] = oAcof[iA]
1444	# varyList.append(parm)
1445	# IndpCon = [1.0,G2obj.G2VarObj(parm)]
1446	# conStr = str([IndpCon,DepConsDict[Asi]])
1447	# if conStr in conStrings:
1448	# continue
1449	# conStrings.append(conStr)
1450	# if len(DepConsDict[Asi]) == 1:
1451	# if DepConsDict[Asi][0]:
1452	# constraints['Phase'].append([IndpCon,DepConsDict[Asi][0],None,None,'e'])
1453	# elif len(DepConsDict[Asi]) > 1:
1454	# for Dep in DepConsDict[Asi]:
1455	# Dep[0] *= -1
1456	# constraints['Phase'].append([IndpCon]+DepConsDict[Asi]+[0.0,None,'c'])
1457
1458	for hId,hist in enumerate(UseList): #HAP - seems OK
1459	ohapkey = '%d:%d:'%(opId,hId)
1460	nhapkey = '%d:%d:'%(npId,hId)
1461	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1462	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1463	constraints['HAP'].append([DepCons,IndpCon,None,None,'e'])
1464	for name in ['Size;i','Mustrain;i']:
1465	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1466	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1467	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1468
1469	################################################################################
1470	#### Rigid bodies
1471	################################################################################
1472
1473	def UpdateRigidBodies(G2frame,data):
1474	'''Called when Rigid bodies tree item is selected.
1475	Displays the rigid bodies in the data window
1476	'''
1477	if not data.get('RBIds') or not data:
1478	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1479	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1480
1481	global resList,rbId
1482	Indx = {}
1483	resList = []
1484	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1485
1486	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1487	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1488	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1489	VectorRBDisplay = wx.Panel(VectorRB)
1490	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1491	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1492	ResidueRBDisplay = wx.Panel(ResidueRB)
1493	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1494
1495	def OnPageChanged(event):
1496	global resList
1497	resList = []
1498	if event: #page change event!
1499	page = event.GetSelection()
1500	else:
1501	page = G2frame.rbBook.GetSelection()
1502	G2frame.rbBook.ChangeSelection(page)
1503	text = G2frame.rbBook.GetPageText(page)
1504	if text == 'Vector rigid bodies':
1505	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1506	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1507	G2frame.Page = [page,'vrb']
1508	UpdateVectorRB()
1509	elif text == 'Residue rigid bodies':
1510	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1511	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1512	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1513	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1514	G2frame.Page = [page,'rrb']
1515	UpdateResidueRB()
1516
1517	def getMacroFile(macName):
1518	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1519	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1520	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1521	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1522	try:
1523	if dlg.ShowModal() == wx.ID_OK:
1524	macfile = dlg.GetPath()
1525	macro = open(macfile,'Ur')
1526	head = macro.readline()
1527	if macName not in head:
1528	print (head)
1529	print ('** ERROR - wrong restraint macro file selected, try again **')
1530	macro = []
1531	else: # cancel was pressed
1532	macro = []
1533	finally:
1534	dlg.Destroy()
1535	return macro #advanced past 1st line
1536
1537	def getTextFile():
1538	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1539	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1540	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1541	wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1542	try:
1543	if dlg.ShowModal() == wx.ID_OK:
1544	txtfile = dlg.GetPath()
1545	ext = os.path.splitext(txtfile)[1]
1546	text = open(txtfile,'Ur')
1547	else: # cancel was pressed
1548	ext = ''
1549	text = []
1550	finally:
1551	dlg.Destroy()
1552	if 'ent' in ext:
1553	ext = '.pdb'
1554	return text,ext.lower()
1555
1556	def OnImportRigidBody(event):
1557	page = G2frame.rbBook.GetSelection()
1558	if 'Vector' in G2frame.rbBook.GetPageText(page):
1559	pass
1560	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1561	ImportResidueRB()
1562
1563	def AddVectorRB(event):
1564	AtInfo = data['Vector']['AtInfo']
1565	dlg = G2G.MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1566	if dlg.ShowModal() == wx.ID_OK:
1567	nAtoms,nTrans = dlg.GetValues()
1568	rbId = ran.randint(0,sys.maxsize)
1569	vecMag = [1.0 for i in range(nTrans)]
1570	vecRef = [False for i in range(nTrans)]
1571	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1572	rbTypes = ['C' for i in range(nAtoms)]
1573	Info = G2elem.GetAtomInfo('C')
1574	AtInfo['C'] = [Info['Drad'],Info['Color']]
1575	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1576	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1577	data['RBIds']['Vector'].append(rbId)
1578	dlg.Destroy()
1579	UpdateVectorRB()
1580
1581	def AddResidueRB(event):
1582	AtInfo = data['Residue']['AtInfo']
1583	macro = getMacroFile('rigid body')
1584	if not macro:
1585	return
1586	macStr = macro.readline()
1587	while macStr:
1588	items = macStr.split()
1589	if 'I' == items[0]:
1590	rbId = ran.randint(0,sys.maxsize)
1591	rbName = items[1]
1592	rbTypes = []
1593	rbXYZ = []
1594	rbSeq = []
1595	atNames = []
1596	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1597	for iAtm in range(nAtms):
1598	macStr = macro.readline().split()
1599	atName = macStr[0]
1600	atType = macStr[1]
1601	atNames.append(atName)
1602	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1603	rbTypes.append(atType)
1604	if atType not in AtInfo:
1605	Info = G2elem.GetAtomInfo(atType)
1606	AtInfo[atType] = [Info['Drad'],Info['Color']]
1607	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1608	for iSeq in range(nSeq):
1609	macStr = macro.readline().split()
1610	mSeq = int(macStr[0])
1611	for jSeq in range(mSeq):
1612	macStr = macro.readline().split()
1613	iBeg = int(macStr[0])-1
1614	iFin = int(macStr[1])-1
1615	angle = 0.0
1616	nMove = int(macStr[2])
1617	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1618	rbSeq.append([iBeg,iFin,angle,iMove])
1619	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1620	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1621	'SelSeq':[0,0],'useCount':0}
1622	data['RBIds']['Residue'].append(rbId)
1623	print ('Rigid body '+rbName+' added')
1624	macStr = macro.readline()
1625	macro.close()
1626	UpdateResidueRB()
1627
1628	def ImportResidueRB():
1629	AtInfo = data['Residue']['AtInfo']
1630	text,ext = getTextFile()
1631	if not text:
1632	return
1633	rbId = ran.randint(0,sys.maxsize)
1634	rbTypes = []
1635	rbXYZ = []
1636	atNames = []
1637	txtStr = text.readline()
1638	if 'xyz' in ext:
1639	txtStr = text.readline()
1640	txtStr = text.readline()
1641	elif 'mol2' in ext:
1642	while 'ATOM' not in txtStr:
1643	txtStr = text.readline()
1644	txtStr = text.readline()
1645	elif 'pdb' in ext:
1646	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1647	txtStr = text.readline()
1648	#print txtStr
1649	items = txtStr.split()
1650	while len(items):
1651	if 'txt' in ext:
1652	atName = items[0]
1653	atType = items[1]
1654	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1655	elif 'xyz' in ext:
1656	atType = items[0]
1657	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1658	atName = atType+str(len(rbXYZ))
1659	elif 'mol2' in ext:
1660	atType = items[1]
1661	atName = items[1]+items[0]
1662	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1663	elif 'pdb' in ext:
1664	atType = items[-1]
1665	atName = items[2]
1666	xyz = txtStr[30:55].split()
1667	rbXYZ.append([float(x) for x in xyz])
1668	atNames.append(atName)
1669	rbTypes.append(atType)
1670	if atType not in AtInfo:
1671	Info = G2elem.GetAtomInfo(atType)
1672	AtInfo[atType] = [Info['Drad'],Info['Color']]
1673	txtStr = text.readline()
1674	if 'mol2' in ext and 'BOND' in txtStr:
1675	break
1676	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1677	break
1678	items = txtStr.split()
1679	if len(atNames) < 3:
1680	G2G.G2MessageBox(G2frame,'Not enough atoms in rigid body; must be 3 or more')
1681	else:
1682	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1683	Xxyz = rbXYZ[1]
1684	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1685	Yxyz = rbXYZ[2]
1686	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1687	Mat = G2mth.getRBTransMat(X,Y)
1688	rbXYZ = np.inner(Mat,rbXYZ).T
1689	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1690	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1691	data['RBIds']['Residue'].append(rbId)
1692	print ('Rigid body UNKRB added')
1693	text.close()
1694	UpdateResidueRB(rbId)
1695
1696	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1697	Radii = []
1698	for Atype in atTypes:
1699	Radii.append(AtInfo[Atype][0])
1700	Radii = np.array(Radii)
1701	Neigh = []
1702	Dx = XYZ-XYZ[Orig]
1703	dist = np.sqrt(np.sum(Dx**2,axis=1))
1704	sumR = Radii[Orig]+Radii
1705	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1706	for j in IndB[0]:
1707	if j != Orig and atTypes[j] != 'H':
1708	Neigh.append(atNames[j])
1709	return Neigh
1710
1711	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1712	NeighDict = {}
1713	for iat,xyz in enumerate(atNames):
1714	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1715	return NeighDict
1716
1717	def FindRiding(Orig,Pivot,NeighDict):
1718	riding = [Orig,Pivot]
1719	iAdd = 1
1720	new = True
1721	while new:
1722	newAtms = NeighDict[riding[iAdd]]
1723	for At in newAtms:
1724	new = False
1725	if At not in riding:
1726	riding.append(At)
1727	new = True
1728	iAdd += 1
1729	if iAdd < len(riding):
1730	new = True
1731	return riding[2:]
1732
1733	def OnDefineTorsSeq(event):
1734	global rbId
1735	rbData = data['Residue'][rbId]
1736	if not len(rbData):
1737	return
1738	atNames = rbData['atNames']
1739	AtInfo = data['Residue']['AtInfo']
1740	atTypes = rbData['rbTypes']
1741	XYZ = rbData['rbXYZ']
1742	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1743	TargList = []
1744	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1745	if dlg.ShowModal() == wx.ID_OK:
1746	Orig = dlg.GetSelection()
1747	TargList = neighDict[atNames[Orig]]
1748	dlg.Destroy()
1749	if not len(TargList):
1750	return
1751	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1752	if dlg.ShowModal() == wx.ID_OK:
1753	Piv = atNames.index(TargList[dlg.GetSelection()])
1754	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1755	Riding = []
1756	for atm in riding:
1757	Riding.append(atNames.index(atm))
1758	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1759	dlg.Destroy()
1760	UpdateResidueRB(rbId)
1761
1762	def UpdateVectorRB(Scroll=0):
1763	AtInfo = data['Vector']['AtInfo']
1764	refChoice = {}
1765	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1766	if GSASIIpath.GetConfigValue('debug'):
1767	print ('DBG_wx error: Rigid Body/Status not cleanly deleted after Refine')
1768	return
1769	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1770	def rbNameSizer(rbId,rbData):
1771
1772	def OnRBName(event):
1773	event.Skip()
1774	Obj = event.GetEventObject()
1775	rbData['RBname'] = Obj.GetValue()
1776
1777	def OnDelRB(event):
1778	Obj = event.GetEventObject()
1779	rbId = Indx[Obj.GetId()]
1780	if rbId in data['Vector']:
1781	del data['Vector'][rbId]
1782	data['RBIds']['Vector'].remove(rbId)
1783	rbData['useCount'] -= 1
1784	wx.CallAfter(UpdateVectorRB)
1785
1786	def OnPlotRB(event):
1787	Obj = event.GetEventObject()
1788	Obj.SetValue(False)
1789	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1790
1791	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1792	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1793	0,wx.ALIGN_CENTER_VERTICAL)
1794	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1795	Indx[RBname.GetId()] = rbId
1796	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1797	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1798	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1799	nameSizer.Add((5,0),)
1800	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1801	Indx[plotRB.GetId()] = rbId
1802	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1803	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1804	nameSizer.Add((5,0),)
1805	if not rbData['useCount']:
1806	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1807	Indx[delRB.GetId()] = rbId
1808	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1809	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1810	return nameSizer
1811
1812	def rbRefAtmSizer(rbId,rbData):
1813
1814	def OnRefSel(event):
1815	Obj = event.GetEventObject()
1816	iref = Indx[Obj.GetId()]
1817	sel = Obj.GetValue()
1818	rbData['rbRef'][iref] = atNames.index(sel)
1819	FillRefChoice(rbId,rbData)
1820
1821	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1822	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1823	rbRef = rbData.get('rbRef',[0,1,2,False])
1824	rbData['rbRef'] = rbRef
1825	if rbData['useCount']:
1826	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1827	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1828	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1829	else:
1830	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1831	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1832	for i in range(3):
1833	choices = [atNames[j] for j in refChoice[rbId][i]]
1834	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1835	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1836	refSel.SetValue(atNames[rbRef[i]])
1837	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1838	Indx[refSel.GetId()] = i
1839	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1840	return refAtmSizer
1841
1842	def rbVectMag(rbId,imag,rbData):
1843
1844	def OnRBVectorMag(event):
1845	event.Skip()
1846	Obj = event.GetEventObject()
1847	rbId,imag = Indx[Obj.GetId()]
1848	try:
1849	val = float(Obj.GetValue())
1850	if val <= 0.:
1851	raise ValueError
1852	rbData['VectMag'][imag] = val
1853	except ValueError:
1854	pass
1855	Obj.SetValue('%8.4f'%(val))
1856	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1857	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1858
1859	def OnRBVectorRef(event):
1860	Obj = event.GetEventObject()
1861	rbId,imag = Indx[Obj.GetId()]
1862	rbData['VectRef'][imag] = Obj.GetValue()
1863
1864	magSizer = wx.BoxSizer(wx.HORIZONTAL)
1865	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1866	0,wx.ALIGN_CENTER_VERTICAL)
1867	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1868	Indx[magValue.GetId()] = [rbId,imag]
1869	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1870	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1871	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1872	magSizer.Add((5,0),)
1873	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1874	magref.SetValue(rbData['VectRef'][imag])
1875	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1876	Indx[magref.GetId()] = [rbId,imag]
1877	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1878	return magSizer
1879
1880	def rbVectors(rbId,imag,mag,XYZ,rbData):
1881
1882	def TypeSelect(event):
1883	AtInfo = data['Vector']['AtInfo']
1884	r,c = event.GetRow(),event.GetCol()
1885	if vecGrid.GetColLabelValue(c) == 'Type':
1886	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1887	if PE.ShowModal() == wx.ID_OK:
1888	if PE.Elem != 'None':
1889	El = PE.Elem.strip().lower().capitalize()
1890	if El not in AtInfo:
1891	Info = G2elem.GetAtomInfo(El)
1892	AtInfo[El] = [Info['Drad'],Info['Color']]
1893	rbData['rbTypes'][r] = El
1894	vecGrid.SetCellValue(r,c,El)
1895	PE.Destroy()
1896	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1897
1898	def ChangeCell(event):
1899	r,c = event.GetRow(),event.GetCol()
1900	if r >= 0 and (0 <= c < 3):
1901	try:
1902	val = float(vecGrid.GetCellValue(r,c))
1903	rbData['rbVect'][imag][r][c] = val
1904	except ValueError:
1905	pass
1906	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1907	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1908
1909	vecSizer = wx.BoxSizer()
1910	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1911	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1912	table = []
1913	rowLabels = []
1914	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1915	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1916	rowLabels.append(str(ivec))
1917	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1918	vecGrid = G2G.GSGrid(VectorRBDisplay)
1919	vecGrid.SetTable(vecTable, True)
1920	if 'phoenix' in wx.version():
1921	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
1922	else:
1923	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1924	if not imag:
1925	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1926	attr = wx.grid.GridCellAttr()
1927	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1928	for c in range(3):
1929	vecGrid.SetColAttr(c, attr)
1930	for row in range(vecTable.GetNumberRows()):
1931	if imag:
1932	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1933	for col in [4,5,6]:
1934	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1935	# vecGrid.SetScrollRate(0,0)
1936	vecGrid.AutoSizeColumns(False)
1937	vecSizer.Add(vecGrid)
1938	return vecSizer
1939
1940	def FillRefChoice(rbId,rbData):
1941	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1942
1943	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1944	for i in range(3):
1945	choiceIds.remove(rbRef[i])
1946	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1947	for i in range(3):
1948	refChoice[rbId][i].append(rbRef[i])
1949	refChoice[rbId][i].sort()
1950
1951	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
1952	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1953	for rbId in data['RBIds']['Vector']:
1954	if rbId != 'AtInfo':
1955	rbData = data['Vector'][rbId]
1956	FillRefChoice(rbId,rbData)
1957	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1958	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1959	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1960	for imag,mag in enumerate(rbData['VectMag']):
1961	XYZ += mag*rbData['rbVect'][imag]
1962	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1963	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1964	VectorRBSizer.Add((5,5),0)
1965	data['Vector'][rbId]['rbXYZ'] = XYZ
1966	VectorRBSizer.Layout()
1967	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1968	Size = VectorRBSizer.GetMinSize()
1969	Size[0] += 40
1970	Size[1] = max(Size[1],450) + 20
1971	VectorRBDisplay.SetSize(Size)
1972	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1973	VectorRB.Scroll(0,Scroll)
1974
1975	def UpdateResidueRB(rbId=0):
1976	AtInfo = data['Residue']['AtInfo']
1977	refChoice = {}
1978	RefObjs = []
1979
1980	def rbNameSizer(rbId,rbData):
1981
1982	def OnRBName(event):
1983	Obj = event.GetEventObject()
1984	rbData['RBname'] = Obj.GetValue()
1985	wx.CallAfter(UpdateResidueRB,rbId)
1986
1987	def OnDelRB(event):
1988	Obj = event.GetEventObject()
1989	rbId = Indx[Obj.GetId()]
1990	if rbId in data['Residue']:
1991	del data['Residue'][rbId]
1992	data['RBIds']['Residue'].remove(rbId)
1993	wx.CallAfter(UpdateResidueRB)
1994
1995	def OnStripH(event):
1996	Obj = event.GetEventObject()
1997	rbId = Indx[Obj.GetId()]
1998	if rbId in data['Residue']:
1999	newNames = []
2000	newTypes = []
2001	newXYZ = []
2002	for i,atype in enumerate(rbData['rbTypes']):
2003	if atype != 'H':
2004	newNames.append(rbData['atNames'][i])
2005	newTypes.append(rbData['rbTypes'][i])
2006	newXYZ.append(rbData['rbXYZ'][i])
2007	rbData['atNames'] = newNames
2008	rbData['rbTypes'] = newTypes
2009	rbData['rbXYZ'] = newXYZ
2010	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2011	wx.CallAfter(UpdateResidueRB,rbId)
2012
2013	def OnPlotRB(event):
2014	Obj = event.GetEventObject()
2015	Obj.SetValue(False)
2016	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2017
2018	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
2019	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
2020	0,wx.ALIGN_CENTER_VERTICAL)
2021	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
2022	Indx[RBname.GetId()] = rbId
2023	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
2024	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
2025	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
2026	nameSizer.Add((5,0),)
2027	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
2028	Indx[plotRB.GetId()] = rbId
2029	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
2030	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
2031	nameSizer.Add((5,0),)
2032	if not rbData['useCount']:
2033	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
2034	Indx[delRB.GetId()] = rbId
2035	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
2036	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
2037	if 'H' in rbData['rbTypes']:
2038	stripH = wx.CheckBox(ResidueRBDisplay,-1,'Strip H-atoms?')
2039	Indx[stripH.GetId()] = rbId
2040	stripH.Bind(wx.EVT_CHECKBOX,OnStripH)
2041	nameSizer.Add(stripH,0,wx.ALIGN_CENTER_VERTICAL)
2042	return nameSizer
2043
2044	def rbResidues(rbId,rbData):
2045
2046	def TypeSelect(event):
2047	AtInfo = data['Residue']['AtInfo']
2048	r,c = event.GetRow(),event.GetCol()
2049	if vecGrid.GetColLabelValue(c) == 'Type':
2050	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
2051	if PE.ShowModal() == wx.ID_OK:
2052	if PE.Elem != 'None':
2053	El = PE.Elem.strip().lower().capitalize()
2054	if El not in AtInfo:
2055	Info = G2elem.GetAtomInfo(El)
2056	AtInfo[El] = [Info['Drad']['Color']]
2057	rbData['rbTypes'][r] = El
2058	vecGrid.SetCellValue(r,c,El)
2059	PE.Destroy()
2060
2061	def ChangeCell(event):
2062	r,c = event.GetRow(),event.GetCol()
2063	if r >= 0 and (0 <= c < 3):
2064	try:
2065	val = float(vecGrid.GetCellValue(r,c))
2066	rbData['rbXYZ'][r][c] = val
2067	except ValueError:
2068	pass
2069
2070	def RowSelect(event):
2071	r,c = event.GetRow(),event.GetCol()
2072	if c < 0: #only row clicks
2073	for vecgrid in resList:
2074	vecgrid.ClearSelection()
2075	vecGrid.SelectRow(r,True)
2076
2077	def OnRefSel(event):
2078
2079	Obj = event.GetEventObject()
2080	iref,res,jref = Indx[Obj.GetId()]
2081	sel = Obj.GetValue()
2082	ind = atNames.index(sel)
2083	if rbData['rbTypes'][ind] == 'H':
2084	G2G.G2MessageBox(G2frame,'You should not select an H-atom for rigid body orientation')
2085	rbData['rbRef'][iref] = ind
2086	FillRefChoice(rbId,rbData)
2087	for i,ref in enumerate(RefObjs[jref]):
2088	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
2089	ref.SetValue(atNames[rbData['rbRef'][i]])
2090	rbXYZ = rbData['rbXYZ']
2091	if not iref: #origin change
2092	rbXYZ -= rbXYZ[ind]
2093	#TODO - transform all atom XYZ by axis choices
2094	Xxyz = rbXYZ[rbData['rbRef'][1]]
2095	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
2096	Yxyz = rbXYZ[rbData['rbRef'][2]]
2097	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
2098	Mat = G2mth.getRBTransMat(X,Y)
2099	rbXYZ = np.inner(Mat,rbXYZ).T
2100	rbData['rbXYZ'] = rbXYZ
2101	res.ClearSelection()
2102	resTable = res.GetTable()
2103	for r in range(res.GetNumberRows()):
2104	row = resTable.GetRowValues(r)
2105	row[2:4] = rbXYZ[r]
2106	resTable.SetRowValues(r,row)
2107	res.ForceRefresh()
2108	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2109
2110	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
2111	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
2112	table = []
2113	rowLabels = []
2114	for ivec,xyz in enumerate(rbData['rbXYZ']):
2115	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
2116	rowLabels.append(str(ivec))
2117	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2118	vecGrid = G2G.GSGrid(ResidueRBDisplay)
2119	Indx[vecGrid.GetId()] = rbId
2120	resList.append(vecGrid)
2121	vecGrid.SetTable(vecTable, True)
2122	if 'phoenix' in wx.version():
2123	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
2124	else:
2125	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
2126	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
2127	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
2128	attr = wx.grid.GridCellAttr()
2129	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
2130	for c in range(3):
2131	vecGrid.SetColAttr(c, attr)
2132	for row in range(vecTable.GetNumberRows()):
2133	for col in range(5):
2134	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
2135	vecGrid.AutoSizeColumns(False)
2136	vecSizer = wx.BoxSizer()
2137	vecSizer.Add(vecGrid)
2138
2139	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
2140	atNames = rbData['atNames']
2141	rbRef = rbData['rbRef']
2142	if rbData['rbRef'][3] or rbData['useCount']:
2143	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2144	'Orientation reference non-H atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
2145	atNames[rbRef[1]],atNames[rbRef[2]])),0)
2146	else:
2147	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2148	'Orientation reference non-H atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
2149	refObj = [0,0,0]
2150	for i in range(3):
2151	choices = [atNames[j] for j in refChoice[rbId][i]]
2152	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
2153	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2154	refSel.SetValue(atNames[rbRef[i]])
2155	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
2156	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
2157	refObj[i] = refSel
2158	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
2159	RefObjs.append(refObj)
2160
2161	mainSizer = wx.BoxSizer(wx.VERTICAL)
2162	mainSizer.Add(refAtmSizer)
2163	mainSizer.Add(vecSizer)
2164	return mainSizer
2165
2166	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
2167
2168	def ChangeAngle(event):
2169	event.Skip()
2170	Obj = event.GetEventObject()
2171	rbId,Seq = Indx[Obj.GetId()][:2]
2172	val = Seq[2]
2173	try:
2174	val = float(Obj.GetValue())
2175	Seq[2] = val
2176	except ValueError:
2177	pass
2178	Obj.SetValue('%8.2f'%(val))
2179	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
2180
2181	def OnRadBtn(event):
2182	Obj = event.GetEventObject()
2183	Seq,iSeq,angId = Indx[Obj.GetId()]
2184	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
2185	angSlide.SetValue(int(100*Seq[2]))
2186
2187	def OnDelBtn(event):
2188	Obj = event.GetEventObject()
2189	rbId,Seq = Indx[Obj.GetId()]
2190	data['Residue'][rbId]['rbSeq'].remove(Seq)
2191	wx.CallAfter(UpdateResidueRB,rbId)
2192
2193	seqSizer = wx.FlexGridSizer(0,5,2,2)
2194	seqSizer.AddGrowableCol(3,0)
2195	iBeg,iFin,angle,iMove = Seq
2196	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2197	if not iSeq:
2198	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2199	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2200	else:
2201	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2202	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2203	seqSizer.Add(radBt)
2204	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2205	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2206	seqSizer.Add(delBt)
2207	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2208	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2209	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2210	Indx[delBt.GetId()] = [rbId,Seq]
2211	Indx[ang.GetId()] = [rbId,Seq,ang]
2212	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2213	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2214	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2215	atms = ''
2216	for i in iMove:
2217	atms += ' %s,'%(atNames[i])
2218	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2219	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2220	return seqSizer
2221
2222	def SlideSizer():
2223
2224	def OnSlider(event):
2225	Obj = event.GetEventObject()
2226	rbData = Indx[Obj.GetId()]
2227	iSeq,angId = rbData['SelSeq']
2228	val = float(Obj.GetValue())/100.
2229	rbData['rbSeq'][iSeq][2] = val
2230	Indx[angId][2].SetValue('%8.2f'%(val))
2231	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2232
2233	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2234	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2235	iSeq,angId = rbData['SelSeq']
2236	angSlide = wx.Slider(ResidueRBDisplay,-1,
2237	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2238	style=wx.SL_HORIZONTAL)
2239	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2240	Indx[angSlide.GetId()] = rbData
2241	slideSizer.Add(angSlide,0)
2242	return slideSizer,angSlide
2243
2244	def FillRefChoice(rbId,rbData):
2245	choiceIds = [i for i in range(len(rbData['atNames']))]
2246	for seq in rbData['rbSeq']:
2247	for i in seq[3]:
2248	try:
2249	choiceIds.remove(i)
2250	except ValueError:
2251	pass
2252	rbRef = rbData['rbRef']
2253	for i in range(3):
2254	try:
2255	choiceIds.remove(rbRef[i])
2256	except ValueError:
2257	pass
2258	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2259	for i in range(3):
2260	refChoice[rbId][i].append(rbRef[i])
2261	refChoice[rbId][i].sort()
2262
2263	def OnSelect(event):
2264	rbname = rbchoice[select.GetSelection()]
2265	rbId = RBnames[rbname]
2266	wx.CallLater(100,UpdateResidueRB,rbId)
2267
2268	GS = ResidueRBDisplay.GetSizer()
2269	if GS:
2270	try: #get around a c++ error in wx 4.0; doing is again seems to be OK
2271	GS.Clear(True)
2272	except:
2273	GS.Clear(True)
2274
2275	RBnames = {}
2276	for rbid in data['RBIds']['Residue']:
2277	RBnames.update({data['Residue'][rbid]['RBname']:rbid,})
2278	if not RBnames:
2279	return
2280	rbchoice = list(RBnames.keys())
2281	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2282	if len(RBnames) > 1:
2283	selSizer = wx.BoxSizer(wx.HORIZONTAL)
2284	selSizer.Add(wx.StaticText(ResidueRBDisplay,label=' Select residue to view:'),0)
2285	rbchoice.sort()
2286	select = wx.ComboBox(ResidueRBDisplay,choices=rbchoice)
2287	select.Bind(wx.EVT_COMBOBOX,OnSelect)
2288	selSizer.Add(select,0)
2289	ResidueRBSizer.Add(selSizer,0)
2290	if not rbId:
2291	rbId = RBnames[rbchoice[0]]
2292	rbData = data['Residue'][rbId]
2293	FillRefChoice(rbId,rbData)
2294	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2295	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2296	ResidueRBSizer.Add((5,5),0)
2297	if rbData['rbSeq']:
2298	slideSizer,angSlide = SlideSizer()
2299	if len(rbData['rbSeq']):
2300	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2301	'Sel Del Bond Angle Riding atoms'),
2302	0,wx.ALIGN_CENTER_VERTICAL)
2303	for iSeq,Seq in enumerate(rbData['rbSeq']):
2304	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2305	if rbData['rbSeq']:
2306	ResidueRBSizer.Add(slideSizer,)
2307
2308	ResidueRBSizer.Add((5,25),)
2309	ResidueRBSizer.Layout()
2310	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2311	ResidueRBDisplay.SetAutoLayout(True)
2312	Size = ResidueRBSizer.GetMinSize()
2313	ResidueRBDisplay.SetSize(Size)
2314	ResidueRBDisplay.Show()
2315
2316	def SetStatusLine(text):
2317	G2frame.GetStatusBar().SetStatusText(text,1)
2318
2319	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2320	SetStatusLine('')
2321	UpdateVectorRB()
2322	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2323	wx.CallAfter(OnPageChanged,None)

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