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source: trunk/GSASIIconstrGUI.py @ 3703

Last change on this file since 3703 was 3703, checked in by vondreele, 7 years ago
refactoring of GetSSfxuinel
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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2018-10-24 21:30:34 +0000 (Wed, 24 Oct 2018) $
5	# $Author: vondreele $
6	# $Revision: 3703 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 3703 2018-10-24 21:30:34Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIconstrGUI: Constraint GUI routines
12	------------------------------------------
13
14	Used to define constraints and rigid bodies.
15
16	'''
17	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: 3703 $")
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	return G2mv.CheckConstraints('',constDictList,fixedList)
529
530	def CheckAddedConstraint(newcons):
531	'''Check a new constraint that has just been input.
532	If there is an error display a message and discard the last entry
533
534	Since the varylist is not available, no warning messages
535	should be generated here
536
537	:returns: True if constraint should be added
538	'''
539
540	allcons1 = FindAllCons(data)
541	allcons = allcons1[:]
542	allcons += newcons
543	if not len(allcons): return True
544	errmsg,warnmsg = CheckConstraints(allcons)
545	if errmsg:
546	G2frame.ErrorDialog('Constraint Error',
547	'Error with newly added constraint:\n'+errmsg+
548	'\nIgnoring newly added constraint',parent=G2frame)
549	# reset error status
550	errmsg,warnmsg = CheckConstraints(allcons1)
551	if errmsg:
552	print (errmsg)
553	print (G2mv.VarRemapShow([],True))
554	return False
555	elif warnmsg:
556	print ('Unexpected contraint warning:\n'+warnmsg)
557	return True
558
559	def CheckChangedConstraint():
560	'''Check all constraints after an edit has been made.
561	If there is an error display a message and reject the change.
562
563	Since the varylist is not available, no warning messages
564	should be generated.
565
566	:returns: True if the edit should be retained
567	'''
568	allcons = FindAllCons(data)
569	if not len(allcons): return True
570	errmsg,warnmsg = CheckConstraints(allcons)
571	if errmsg:
572	G2frame.ErrorDialog('Constraint Error',
573	'Error after editing constraint:\n'+errmsg+
574	'\nDiscarding last constraint edit',parent=G2frame)
575	# reset error status
576	errmsg,warnmsg = CheckConstraints(allcons)
577	if errmsg:
578	print (errmsg)
579	print (G2mv.VarRemapShow([],True))
580	return False
581	elif warnmsg:
582	print ('Unexpected contraint warning:\n'+warnmsg)
583	return True
584
585	def PageSelection(page):
586	'Decode page reference'
587	if page[1] == "phs":
588	vartype = "phase"
589	varList = G2obj.removeNonRefined(phaseList) # remove any non-refinable prms from list
590	constrDictEnt = 'Phase'
591	elif page[1] == "hap":
592	vartype = "Histogram*Phase"
593	varList = G2obj.removeNonRefined(hapList) # remove any non-refinable prms from list
594	constrDictEnt = 'HAP'
595	elif page[1] == "hst":
596	vartype = "Histogram"
597	varList = G2obj.removeNonRefined(histList) # remove any non-refinable prms from list
598	constrDictEnt = 'Hist'
599	elif page[1] == "glb":
600	vartype = "Global"
601	varList = G2obj.removeNonRefined(globalList) # remove any non-refinable prms from list
602
603	constrDictEnt = 'Global'
604	elif page[1] == "sym":
605	return None,None,None
606	else:
607	raise Exception('Should not happen!')
608	return vartype,varList,constrDictEnt
609
610	def OnAddHold(event):
611	'''Create a new Hold constraint
612
613	Hold constraints allows the user to select one variable (the list of available
614	variables depends on which tab is currently active).
615	'''
616	page = G2frame.Page
617	vartype,varList,constrDictEnt = PageSelection(page)
618	if vartype is None: return
619	varList = G2obj.SortVariables(varList)
620	title1 = "Hold "+vartype+" variable"
621	if not varList:
622	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
623	parent=G2frame)
624	return
625	l2 = l1 = 1
626	for i in varList:
627	l1 = max(l1,len(i))
628	loc,desc = G2obj.VarDescr(i)
629	l2 = max(l2,len(loc))
630	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
631	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
632	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
633	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
634	dlg = G2G.G2MultiChoiceDialog(G2frame,
635	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
636	dlg.CenterOnParent()
637	if dlg.ShowModal() == wx.ID_OK:
638	for sel in dlg.GetSelections():
639	Varb = varList[sel]
640	VarObj = G2obj.G2VarObj(Varb)
641	newcons = [[[0.0,VarObj],None,None,'h']]
642	if CheckAddedConstraint(newcons):
643	data[constrDictEnt] += newcons
644	dlg.Destroy()
645	wx.CallAfter(OnPageChanged,None)
646
647	def OnAddEquivalence(event):
648	'''add an Equivalence constraint'''
649	page = G2frame.Page
650	vartype,varList,constrDictEnt = PageSelection(page)
651	if vartype is None: return
652	title1 = "Setup equivalent "+vartype+" variables"
653	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
654	if not varList:
655	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
656	parent=G2frame)
657	return
658	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
659	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
660
661	def OnAddAtomEquiv(event):
662	''' Add equivalences between all parameters on atoms '''
663	page = G2frame.Page
664	vartype,varList,constrDictEnt = PageSelection(page)
665	if vartype is None: return
666	title1 = "Setup equivalent atom variables"
667	title2 = "Select additional atoms(s) to be equivalent with "
668	if not varList:
669	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
670	parent=G2frame)
671	return
672	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
673	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
674
675	def OnAddRiding(event):
676	''' Add riding equivalences between all parameters on atoms '''
677	page = G2frame.Page
678	vartype,varList,constrDictEnt = PageSelection(page)
679	if vartype is None: return
680	title1 = "Setup riding atoms "
681	title2 = "Select additional atoms(s) to ride on "
682	if not varList:
683	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
684	parent=G2frame)
685	return
686	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
687	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
688
689	def OnAddFunction(event):
690	'''add a Function (new variable) constraint'''
691	page = G2frame.Page
692	vartype,varList,constrDictEnt = PageSelection(page)
693	if vartype is None: return
694	title1 = "Setup new variable based on "+vartype+" variables"
695	title2 = "Include additional "+vartype+" variable(s) to be included with "
696	if not varList:
697	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
698	parent=G2frame)
699	return
700	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
701	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
702
703	def OnAddConstraint(event):
704	'''add a constraint equation to the constraints list'''
705	page = G2frame.Page
706	vartype,varList,constrDictEnt = PageSelection(page)
707	if vartype is None: return
708	title1 = "Setup constraint on "+vartype+" variables"
709	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
710	if not varList:
711	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
712	parent=G2frame)
713	return
714	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
715	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
716
717	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
718	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
719	and OnAddConstraint. Then create and check the constraint.
720	'''
721	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
722	if constType == 'equivalence':
723	omitVars = G2mv.GetDependentVars()
724	else:
725	omitVars = []
726	varList = G2obj.SortVariables([i for i in varList if i not in omitVars])
727	l2 = l1 = 1
728	for i in varList:
729	l1 = max(l1,len(i))
730	loc,desc = G2obj.VarDescr(i)
731	l2 = max(l2,len(loc))
732	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
733	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
734	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
735	title1,varListlbl,monoFont=True,size=(625,400))
736	dlg.CenterOnParent()
737	if dlg.ShowModal() == wx.ID_OK:
738	if constType == 'equivalence':
739	omitVars = G2mv.GetDependentVars() + G2mv.GetIndependentVars()
740	sel = dlg.GetSelection()
741	FrstVarb = varList[sel]
742	VarObj = G2obj.G2VarObj(FrstVarb)
743	moreVarb = G2obj.SortVariables(FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
744	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
745	if len(newcons) > 0:
746	if CheckAddedConstraint(newcons):
747	data[constrDictEnt] += newcons
748	dlg.Destroy()
749	wx.CallAfter(OnPageChanged,None)
750
751	def FindNeighbors(phase,FrstName,AtNames):
752	General = phase['General']
753	cx,ct,cs,cia = General['AtomPtrs']
754	Atoms = phase['Atoms']
755	atNames = [atom[ct-1] for atom in Atoms]
756	Cell = General['Cell'][1:7]
757	Amat,Bmat = G2lat.cell2AB(Cell)
758	atTypes = General['AtomTypes']
759	Radii = np.array(General['BondRadii'])
760	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
761	Orig = atNames.index(FrstName.split()[1])
762	OType = Atoms[Orig][ct]
763	XYZ = G2mth.getAtomXYZ(Atoms,cx)
764	Neigh = []
765	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
766	dist = np.sqrt(np.sum(Dx**2,axis=1))
767	sumR = AtInfo[OType]+0.5 #H-atoms only!
768	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
769	for j in IndB[0]:
770	if j != Orig:
771	Neigh.append(AtNames[j])
772	return Neigh
773
774	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
775	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
776	check the constraints. Riding for H atoms only.
777	'''
778	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
779	for item in varList:
780	atName = G2obj.VarDescr(item)[0]
781	if atName in Atoms:
782	Atoms[atName].append(item)
783	AtNames = list(Atoms.keys())
784	AtNames.sort()
785	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
786	title1,AtNames,monoFont=True,size=(625,400))
787	dlg.CenterOnParent()
788	FrstAtom = ''
789	if dlg.ShowModal() == wx.ID_OK:
790	sel = dlg.GetSelection()
791	FrstAtom = AtNames[sel]
792	if 'riding' in constType:
793	phaseName = (FrstAtom.split(' in ')[1]).strip()
794	phase = Phases[phaseName]
795	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
796	else:
797	AtNames.remove(FrstAtom)
798	dlg.Destroy()
799	if FrstAtom == '':
800	print ('no atom selected')
801	return
802	dlg = G2G.G2MultiChoiceDialog(
803	G2frame,title2+FrstAtom,
804	'Constrain '+str(FrstAtom)+' with...',AtNames,
805	toggle=False,size=(625,400),monoFont=True)
806	if dlg.ShowModal() == wx.ID_OK:
807	Selections = dlg.GetSelections()[:]
808	else:
809	print ('no target atom selected')
810	dlg.Destroy()
811	return
812	dlg.Destroy()
813	for name in Atoms[FrstAtom]:
814	newcons = []
815	constr = []
816	if 'riding' in constType:
817	if 'AUiso' in name:
818	constr = [[1.0,G2obj.G2VarObj(name)]]
819	elif 'AU11' in name:
820	pass
821	elif 'AU' not in name:
822	constr = [[1.0,G2obj.G2VarObj(name)]]
823	else:
824	constr = [[1.0,G2obj.G2VarObj(name)]]
825	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
826	for sel in Selections:
827	name2 = Atoms[AtNames[sel]][0]
828	pid = name2.split(':',1)[0] #get phase id for 2nd atom
829	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
830	if 'riding' in constType:
831	pref = pid+pref
832	if 'AUiso' in pref:
833	parts = pref.split('AUiso')
834	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
835	elif 'AU' not in pref:
836	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
837	else:
838	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
839	if not constr:
840	continue
841	if 'frac' in pref and 'riding' not in constType:
842	newcons = [constr+[1.0,None,'c']]
843	else:
844	newcons = [constr+[None,None,'e']]
845	if len(newcons) > 0:
846	if CheckAddedConstraint(newcons):
847	data[constrDictEnt] += newcons
848	wx.CallAfter(OnPageChanged,None)
849
850	def MakeConstraintsSizer(name,pageDisplay):
851	'''Creates a sizer displaying all of the constraints entered of
852	the specified type.
853
854	:param str name: the type of constraints to be displayed ('HAP',
855	'Hist', 'Phase', 'Global', 'Sym-Generated')
856	:param wx.Panel pageDisplay: parent panel for sizer
857	:returns: wx.Sizer created by method
858	'''
859	if name == 'Sym-Generated': #show symmetry generated constraints
860	Sizer1 = wx.BoxSizer(wx.VERTICAL)
861	Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
862	'Equivalences generated based on cell/space group input'))
863	Sizer1.Add((-1,5))
864	Sizer = wx.FlexGridSizer(0,2,0,0)
865	Sizer1.Add(Sizer)
866	for sym in G2mv.GetSymEquiv():
867	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
868	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
869	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
870	Sizer.Add((-1,-1))
871	Sizer.Add((-1,2))
872	return Sizer1
873	constSizer = wx.FlexGridSizer(0,6,0,0)
874	maxlen = 50 # characters before wrapping a constraint
875	for Id,item in enumerate(data[name]):
876	refineflag = False
877	helptext = ""
878	eqString = ['',]
879	problemItem = False
880	for term in item[:-3]:
881	if str(term[1]) in G2mv.problemVars:
882	problemItem = True
883	if item[-1] == 'h': # Hold on variable
884	constSizer.Add((-1,-1),0) # blank space for edit button
885	typeString = 'FIXED'
886	var = str(item[0][1])
887	varMean = G2obj.fmtVarDescr(var)
888	eqString[-1] = var +' '
889	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
890	elif isinstance(item[-1],str): # not true on original-style (2011?) constraints
891	constEdit = wx.Button(pageDisplay,wx.ID_ANY,'Edit',style=wx.BU_EXACTFIT)
892	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
893	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
894	Indx[constEdit.GetId()] = [Id,name]
895	if item[-1] == 'f':
896	helptext = "A new variable"
897	if item[-3]:
898	helptext += " named "+str(item[-3])
899	helptext += " is created from a linear combination of the following variables:\n"
900	for term in item[:-3]:
901	var = str(term[1])
902	if len(eqString[-1]) > maxlen:
903	eqString.append(' ')
904	m = term[0]
905	if eqString[-1] != '':
906	if m >= 0:
907	eqString[-1] += ' + '
908	else:
909	eqString[-1] += ' - '
910	m = abs(m)
911	eqString[-1] += '%.3f*%s '%(m,var)
912	varMean = G2obj.fmtVarDescr(var)
913	helptext += "\n" + var + " ("+ varMean + ")"
914	if '_Explain' in data:
915	if data['_Explain'].get(item[-3]):
916	helptext += '\n\n'
917	helptext += data['_Explain'][item[-3]]
918	# typeString = 'NEWVAR'
919	# if item[-3]:
920	# eqString[-1] += ' = '+item[-3]
921	# else:
922	# eqString[-1] += ' = New Variable'
923	if item[-3]:
924	typeString = item[-3] + ' = '
925	else:
926	typeString = 'New Variable = '
927	#print 'refine',item[-2]
928	refineflag = True
929	elif item[-1] == 'c':
930	helptext = "The following variables constrained to equal a constant:"
931	for term in item[:-3]:
932	var = str(term[1])
933	if len(eqString[-1]) > maxlen:
934	eqString.append(' ')
935	if eqString[-1] != '':
936	if term[0] > 0:
937	eqString[-1] += ' + '
938	else:
939	eqString[-1] += ' - '
940	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
941	varMean = G2obj.fmtVarDescr(var)
942	helptext += "\n" + var + " ("+ varMean + ")"
943	typeString = 'CONST'
944	eqString[-1] += ' = '+str(item[-3])
945	elif item[-1] == 'e':
946	helptext = "The following variables are set to be equivalent, noting multipliers:"
947	normval = item[:-3][1][0]
948	for i,term in enumerate(item[:-3]):
949	var = str(term[1])
950	if term[0] == 0: term[0] = 1.0
951	if len(eqString[-1]) > maxlen:
952	eqString.append(' ')
953	if i == 0: # move independent variable to end
954	indepterm = term
955	continue
956	elif eqString[-1] != '':
957	eqString[-1] += ' = '
958	if normval/term[0] == 1:
959	eqString[-1] += '%s'% var
960	else:
961	eqString[-1] += '%.3f*%s'%(normval/term[0],var)
962	varMean = G2obj.fmtVarDescr(var)
963	helptext += "\n" + var + " ("+ varMean + ")"
964	if normval/indepterm[0] == 1:
965	eqString[-1] += ' = %s'% str(indepterm[1])
966	else:
967	eqString[-1] += ' = %.3f*%s'%(normval/indepterm[0],str(indepterm[1]))
968	typeString = 'EQUIV'
969	else:
970	print ('Unexpected constraint'+item)
971
972	else:
973	print ('Removing old-style constraints')
974	data[name] = []
975	return constSizer
976	constDel = wx.Button(pageDisplay,wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
977	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
978	Indx[constDel.GetId()] = [Id,name]
979	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
980	if helptext:
981	ch = G2G.HelpButton(pageDisplay,helptext)
982	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
983	else:
984	constSizer.Add((-1,-1))
985	if refineflag:
986	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
987	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
988	else:
989	constSizer.Add((-1,-1))
990	constSizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,typeString),
991	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
992	if problemItem: eqString[-1] += ' -- Conflict: see console'
993	if len(eqString) > 1:
994	Eq = wx.BoxSizer(wx.VERTICAL)
995	for s in eqString:
996	line = wx.StaticText(pageDisplay,wx.ID_ANY,s)
997	if problemItem: line.SetBackgroundColour(wx.YELLOW)
998	Eq.Add(line,0,wx.ALIGN_CENTER_VERTICAL)
999	Eq.Add((-1,4))
1000	else:
1001	Eq = wx.StaticText(pageDisplay,wx.ID_ANY,eqString[0])
1002	if problemItem: Eq.SetBackgroundColour(wx.YELLOW)
1003	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
1004	return constSizer
1005
1006	def OnConstDel(event):
1007	'Delete a constraint'
1008	Obj = event.GetEventObject()
1009	Id,name = Indx[Obj.GetId()]
1010	del data[name][Id]
1011	allcons = FindAllCons(data) #should I call CheckChangedConstraint() instead?
1012	if not len(allcons): return
1013	CheckConstraints(allcons)
1014	wx.CallAfter(OnPageChanged,None)
1015
1016	def OnConstEdit(event):
1017	'''Called to edit an individual contraint in response to a
1018	click on its Edit button
1019	'''
1020	Obj = event.GetEventObject()
1021	Id,name = Indx[Obj.GetId()]
1022	if data[name][Id][-1] == 'f':
1023	items = data[name][Id][:-3]
1024	constType = 'New Variable'
1025	if data[name][Id][-3]:
1026	varname = data[name][Id][-3]
1027	else:
1028	varname = ""
1029	lbl = 'Enter value for each term in constraint; sum = new variable'
1030	dlg = ConstraintDialog(G2frame,constType,lbl,items,
1031	varname=varname,varyflag=data[name][Id][-2])
1032	elif data[name][Id][-1] == 'c':
1033	items = data[name][Id][:-3]+[
1034	[data[name][Id][-3],'fixed value =']]
1035	constType = 'Constraint'
1036	lbl = 'Edit value for each term in constant constraint sum'
1037	dlg = ConstraintDialog(G2frame,constType,lbl,items)
1038	elif data[name][Id][-1] == 'e':
1039	items = data[name][Id][:-3]
1040	constType = 'Equivalence'
1041	lbl = 'The following terms are set to be equal:'
1042	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
1043	else:
1044	return
1045	try:
1046	prev = data[name][Id][:]
1047	if dlg.ShowModal() == wx.ID_OK:
1048	result = dlg.GetData()
1049	for i in range(len(data[name][Id][:-3])):
1050	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
1051	data[name][Id][i] = list(data[name][Id][i])
1052	data[name][Id][i][0] = result[i][0]
1053	if data[name][Id][-1] == 'c':
1054	data[name][Id][-3] = str(result[-1][0])
1055	elif data[name][Id][-1] == 'f':
1056	# process the variable name to put in global form (::var)
1057	varname = str(dlg.newvar[0]).strip().replace(' ','_')
1058	if varname.startswith('::'):
1059	varname = varname[2:]
1060	varname = varname.replace(':',';')
1061	if varname:
1062	data[name][Id][-3] = varname
1063	else:
1064	data[name][Id][-3] = ''
1065	data[name][Id][-2] = dlg.newvar[1]
1066	if not CheckChangedConstraint():
1067	data[name][Id] = prev
1068	except:
1069	import traceback
1070	print (traceback.format_exc())
1071	finally:
1072	dlg.Destroy()
1073	wx.CallAfter(OnPageChanged,None)
1074
1075	def UpdateConstraintPanel(panel,typ):
1076	'''Update the contents of the selected Constraint
1077	notebook tab. Called in :func:`OnPageChanged`
1078	'''
1079	if panel.GetSizer(): panel.GetSizer().Clear(True)
1080	Siz = wx.BoxSizer(wx.VERTICAL)
1081	Siz.Add((5,5),0)
1082	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
1083	panel.SetSizer(Siz,True)
1084	Size = Siz.GetMinSize()
1085	Size[0] += 40
1086	Size[1] = max(Size[1],450) + 20
1087	panel.SetSize(Size)
1088	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1089	panel.Show()
1090
1091	def OnPageChanged(event):
1092	'''Called when a tab is pressed or when a "select tab" menu button is
1093	used (see RaisePage), or to refresh the current tab contents (event=None)
1094	'''
1095	if event: #page change event!
1096	page = event.GetSelection()
1097	else: # called directly, get current page
1098	page = G2frame.constr.GetSelection()
1099	G2frame.constr.ChangeSelection(page)
1100	text = G2frame.constr.GetPageText(page)
1101	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1102	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1103	if text == 'Histogram/Phase':
1104	enableEditCons = [False]+4*[True]
1105	G2frame.Page = [page,'hap']
1106	UpdateConstraintPanel(HAPConstr,'HAP')
1107	elif text == 'Histogram':
1108	enableEditCons = [False]+4*[True]
1109	G2frame.Page = [page,'hst']
1110	UpdateConstraintPanel(HistConstr,'Hist')
1111	elif text == 'Phase':
1112	enableEditCons = 5*[True]
1113	G2frame.Page = [page,'phs']
1114	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1115	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
1116	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1117	if GSASIIpath.GetConfigValue('debug'):
1118	print ('DBG_wx error: PhaseConstr not cleanly deleted after Refine')
1119	return
1120	UpdateConstraintPanel(PhaseConstr,'Phase')
1121	elif text == 'Global':
1122	enableEditCons = [False]+4*[True]
1123	G2frame.Page = [page,'glb']
1124	UpdateConstraintPanel(GlobalConstr,'Global')
1125	else:
1126	enableEditCons = 5*[False]
1127	G2frame.Page = [page,'sym']
1128	UpdateConstraintPanel(SymConstr,'Sym-Generated')
1129	# remove menu items when not allowed
1130	for obj,flag in zip(G2frame.dataWindow.ConstraintEdit.GetMenuItems(),enableEditCons):
1131	obj.Enable(flag)
1132	G2frame.dataWindow.SetDataSize()
1133
1134	def RaisePage(event):
1135	'Respond to a "select tab" menu button'
1136	try:
1137	i = (G2G.wxID_CONSPHASE,
1138	G2G.wxID_CONSHAP,
1139	G2G.wxID_CONSHIST,
1140	G2G.wxID_CONSGLOBAL,
1141	G2G.wxID_CONSSYM,
1142	).index(event.GetId())
1143	G2frame.constr.SetSelection(i)
1144	wx.CallAfter(OnPageChanged,None)
1145	except ValueError:
1146	print('Unexpected event in RaisePage')
1147
1148	def SetStatusLine(text):
1149	G2frame.GetStatusBar().SetStatusText(text,1)
1150
1151	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1152	SetStatusLine('')
1153
1154	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2G.wxID_CONSTRAINTADD)
1155	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1156	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1157	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1158	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1159	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1160	# tab commands
1161	for id in (G2G.wxID_CONSPHASE,
1162	G2G.wxID_CONSHAP,
1163	G2G.wxID_CONSHIST,
1164	G2G.wxID_CONSGLOBAL,
1165	G2G.wxID_CONSSYM,
1166	):
1167	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1168
1169	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1170	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1171	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1172	# note that order of pages is hard-coded in RaisePage
1173	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1174	G2frame.constr.AddPage(PhaseConstr,'Phase')
1175	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1176	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1177	HistConstr = wx.ScrolledWindow(G2frame.constr)
1178	G2frame.constr.AddPage(HistConstr,'Histogram')
1179	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1180	G2frame.constr.AddPage(GlobalConstr,'Global')
1181	SymConstr = wx.ScrolledWindow(G2frame.constr)
1182	G2frame.constr.AddPage(SymConstr,'Sym-Generated')
1183	wx.CallAfter(OnPageChanged,None)
1184	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1185	# validate all the constrants -- should not see any errors here normally
1186	allcons = FindAllCons(data)
1187	if not len(allcons): return
1188	errmsg,warnmsg = CheckConstraints(allcons)
1189	if errmsg:
1190	G2frame.ErrorDialog('Constraint Error',
1191	'Error in constraints:\n'+errmsg+'\nCheck console output for more information',
1192	parent=G2frame)
1193	print (errmsg)
1194	print (G2mv.VarRemapShow([],True))
1195	elif warnmsg:
1196	print ('Unexpected contraint warning:\n'+warnmsg)
1197
1198	################################################################################
1199	# check scale & phase fractions, create constraint if needed
1200	################################################################################
1201	def CheckAllScalePhaseFractions(G2frame):
1202	'''Check if scale factor and all phase fractions are refined without a constraint
1203	for all used histograms, if so, offer the user a chance to create a constraint
1204	on the sum of phase fractions
1205	'''
1206	histograms, phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1207	for i,hist in enumerate(histograms):
1208	CheckScalePhaseFractions(G2frame,hist,histograms,phases)
1209
1210	def CheckScalePhaseFractions(G2frame,hist,histograms,phases):
1211	'''Check if scale factor and all phase fractions are refined without a constraint
1212	for histogram hist, if so, offer the user a chance to create a constraint
1213	on the sum of phase fractions
1214	'''
1215	if G2frame.testSeqRefineMode():
1216	histStr = '*'
1217	else:
1218	histStr = str(histograms[hist]['hId'])
1219	# Is this powder?
1220	if not hist.startswith('PWDR '): return
1221	# do this only if the scale factor is varied
1222	if not histograms[hist]['Sample Parameters']['Scale'][1]: return
1223	# are all phase fractions varied in all used histograms?
1224	phaseCount = 0
1225	for p in phases:
1226	if hist not in phases[p]['Histograms']: continue
1227	if phases[p]['Histograms'][hist]['Use'] and not phases[p]['Histograms'][hist]['Scale'][1]:
1228	return
1229	else:
1230	phaseCount += 1
1231
1232	# all phase fractions and scale factor varied, now scan through constraints
1233	sub = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1234	Constraints = G2frame.GPXtree.GetItemPyData(sub)
1235	for c in Constraints.get('HAP',[]):
1236	if c[-1] != 'c': continue
1237	if not c[-3]: continue
1238	if len(c[:-3]) != phaseCount: continue
1239	# got a constraint equation with right number of terms, is it on phase fractions for
1240	# the correct histogram?
1241	if all([(i[1].name == 'Scale' and i[1].varname().split(':')[1] == histStr) for i in c[:-3]]):
1242	# got a constraint, this is OK
1243	return
1244	dlg = wx.MessageDialog(G2frame,'You are refining the scale factor and all phase fractions for histogram #'+
1245	histStr+'. This will produce an unstable refinement. '+
1246	'Do you want to constrain the sum of phase fractions?','Create constraint?',wx.OK\|wx.CANCEL)
1247	if dlg.ShowModal() != wx.ID_OK:
1248	dlg.Destroy()
1249	return
1250	dlg.Destroy()
1251
1252	constr = []
1253	for p in phases:
1254	if hist not in phases[p]['Histograms']: continue
1255	if not phases[p]['Histograms'][hist]['Use']: continue
1256	constr += [[1.0,G2obj.G2VarObj(':'.join((str(phases[p]['pId']),histStr,'Scale')))]]
1257	constr += [1.0,None,'c']
1258	Constraints['HAP'] += [constr]
1259
1260	################################################################################
1261	#### Make nuclear/magnetic phase transition constraints - called by OnTransform in G2phsGUI
1262	################################################################################
1263
1264	def TransConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1265	'''Add constraints for new magnetic phase created via transformation of old
1266	nuclear one
1267	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1268	'''
1269
1270	def SetUniqAj(pId,Aname,SGLaue):
1271	if SGLaue in ['4/m','4/mmm'] and iA in [0,1]:
1272	parm = '%d::%s'%(pId,'A0')
1273	elif SGLaue in ['m3','m3m'] and iA in [0,1,2]:
1274	parm = '%d::%s'%(pId,'A0')
1275	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3'] and iA in [0,1,3]:
1276	parm = '%d::%s'%(pId,'A0')
1277	elif SGLaue in ['3R', '3mR']:
1278	if ia in [0,1,2]:
1279	parm = '%d::%s'%(pId,'A0')
1280	else:
1281	parm = '%d::%s'%(pId,'A3')
1282	else:
1283	parm = '%d::%s'%(pId,Aname)
1284	return parm
1285
1286	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1287	UseList = newPhase['Histograms']
1288	detTrans = np.abs(nl.det(Trans))
1289	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1290
1291	opId = oldPhase['pId']
1292	npId = newPhase['pId']
1293	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1294	nAtoms = newPhase['Atoms']
1295	oSGData = oldPhase['General']['SGData']
1296	nSGData = newPhase['General']['SGData']
1297	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1298	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1299	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1300	if not item:
1301	return
1302	constraints = G2frame.GPXtree.GetItemPyData(item)
1303	parmDict = {}
1304	varyList = []
1305	xnames = ['dAx','dAy','dAz']
1306	# invTrans = nl.inv(Trans)
1307	# Us = ['AU11','AU22','AU33','AU12','AU13','AU23']
1308	# Uids = [[0,0,'AU11'],[1,1,'AU22'],[2,2,'AU33'],[0,1,'AU12'],[0,2,'AU13'],[1,2,'AU23']]
1309	for ia,code in enumerate(atCodes):
1310	atom = nAtoms[ia]
1311	if not ia and atom[cia] == 'A':
1312	wx.MessageDialog(G2frame,
1313	'Anisotropic thermal motion constraints are not developed at the present time',
1314	'Anisotropic thermal constraint?',style=wx.ICON_INFORMATION).ShowModal()
1315	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1316	CSX = G2spc.GetCSxinel(siteSym)
1317	# CSU = G2spc.GetCSuinel(siteSym)
1318	item = code.split('+')[0]
1319	iat,opr = item.split(':')
1320	Nop = abs(int(opr))%100-1
1321	if '-' in opr:
1322	Nop *= -1
1323	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1324	if Nop < 0: #inversion
1325	Opr *= -1
1326	XOpr = np.inner(Opr,Trans)
1327	for ix in list(set(CSX[0])):
1328	if not ix:
1329	continue
1330	name = xnames[ix-1]
1331	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1332	DepCons = []
1333	for iop,opval in enumerate(XOpr[ix-1]):
1334	if opval:
1335	DepCons.append([opval,G2obj.G2VarObj('%d::%s:%s'%(opId,xnames[iop],iat))])
1336	if len(DepCons) == 1:
1337	constraints['Phase'].append([DepCons[0],IndpCon,None,None,'e'])
1338	elif len(DepCons) > 1:
1339	for Dep in DepCons:
1340	Dep[0] *= -1
1341	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1342	for name in ['Afrac','AUiso']:
1343	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1344	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1345	constraints['Phase'].append([DepCons,IndpCon,None,None,'e'])
1346
1347	# DepConsDict = dict(zip(Us,[[],[],[],[],[],[]]))
1348	# for iu,Uid in enumerate(Uids):
1349	# UMT = np.zeros((3,3))
1350	# UMT[Uid[0],Uid[1]] = 1
1351	# nUMT = G2lat.prodMGMT(UMT,invTrans)
1352	# nUT = G2lat.UijtoU6(nUMT)
1353	# for iu,nU in enumerate(nUT):
1354	# if abs(nU) > 1.e-8:
1355	# parm = '%d::%s;%s'%(opId,Us[iu],iat)
1356	# DepConsDict[Uid[2]].append([abs(nU%1.),G2obj.G2VarObj(parm)])
1357	# nUcof = atom[iu:iu+6]
1358	# conStrings = []
1359	# for iU,Usi in enumerate(Us):
1360	# parm = '%d::%s;%d'%(npId,Usi,ia)
1361	# parmDict[parm] = nUcof[iU]
1362	# varyList.append(parm)
1363	# IndpCon = [1.0,G2obj.G2VarObj(parm)]
1364	# conStr = str([IndpCon,DepConsDict[Usi]])
1365	# if conStr in conStrings:
1366	# continue
1367	# conStrings.append(conStr)
1368	# if len(DepConsDict[Usi]) == 1:
1369	# if DepConsDict[Usi][0]:
1370	# constraints['Phase'].append([IndpCon,DepConsDict[Usi][0],None,None,'e'])
1371	# elif len(DepConsDict[Usi]) > 1:
1372	# for Dep in DepConsDict[Usi]:
1373	# Dep[0] *= -1
1374	# constraints['Phase'].append([IndpCon]+DepConsDict[Usi]+[0.0,None,'c'])
1375
1376	#how do I do Uij's for most Trans?
1377	As = ['A0','A1','A2','A3','A4','A5']
1378	Aids = [[0,0,'A0'],[1,1,'A1'],[2,2,'A2'],[0,1,'A3'],[0,2,'A4'],[1,2,'A5']]
1379	DepConsDict = dict(zip(As,[[],[],[],[],[],[]]))
1380	for iA,Aid in enumerate(Aids):
1381	GT = np.zeros((3,3))
1382	if abs(nAcof[iA]) > 1.e-8:
1383	GT[Aid[0],Aid[1]] = 1
1384	nGT = G2lat.prodMGMT(GT,Trans)
1385	nAT = G2lat.Gmat2A(nGT)
1386	for ia,nA in enumerate(nAT):
1387	if abs(nA) > 1.e-8 and abs(nAcof[ia]) > 1.e-8:
1388	parm = SetUniqAj(npId,As[ia],nSGData['SGLaue'])
1389	DepConsDict[Aid[2]].append([nA,G2obj.G2VarObj(parm)])
1390	conStrings = []
1391	for iA,Asi in enumerate(As):
1392	parm = SetUniqAj(opId,Asi,oSGData['SGLaue'])
1393	parmDict[parm] = oAcof[iA]
1394	varyList.append(parm)
1395	IndpCon = [1.0,G2obj.G2VarObj(parm)]
1396	conStr = str([IndpCon,DepConsDict[Asi]])
1397	if conStr in conStrings:
1398	continue
1399	conStrings.append(conStr)
1400	if len(DepConsDict[Asi]) == 1:
1401	if DepConsDict[Asi][0]:
1402	constraints['Phase'].append([IndpCon,DepConsDict[Asi][0],None,None,'e'])
1403	elif len(DepConsDict[Asi]) > 1:
1404	for Dep in DepConsDict[Asi]:
1405	Dep[0] *= -1
1406	constraints['Phase'].append([IndpCon]+DepConsDict[Asi]+[0.0,None,'c'])
1407	for hId,hist in enumerate(UseList): #HAP - seems OK
1408	ohapkey = '%d:%d:'%(opId,hId)
1409	nhapkey = '%d:%d:'%(npId,hId)
1410	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1411	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1412	constraints['HAP'].append([DepCons,IndpCon,None,None,'e'])
1413	for name in ['Size;i','Mustrain;i']:
1414	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1415	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1416	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1417
1418	################################################################################
1419	#### Rigid bodies
1420	################################################################################
1421
1422	def UpdateRigidBodies(G2frame,data):
1423	'''Called when Rigid bodies tree item is selected.
1424	Displays the rigid bodies in the data window
1425	'''
1426	if not data.get('RBIds') or not data:
1427	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1428	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1429
1430	global resList,rbId
1431	Indx = {}
1432	resList = []
1433	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1434
1435	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1436	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1437	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1438	VectorRBDisplay = wx.Panel(VectorRB)
1439	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1440	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1441	ResidueRBDisplay = wx.Panel(ResidueRB)
1442	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1443
1444	def OnPageChanged(event):
1445	global resList
1446	resList = []
1447	if event: #page change event!
1448	page = event.GetSelection()
1449	else:
1450	page = G2frame.rbBook.GetSelection()
1451	G2frame.rbBook.ChangeSelection(page)
1452	text = G2frame.rbBook.GetPageText(page)
1453	if text == 'Vector rigid bodies':
1454	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1455	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1456	G2frame.Page = [page,'vrb']
1457	UpdateVectorRB()
1458	elif text == 'Residue rigid bodies':
1459	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1460	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1461	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1462	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1463	G2frame.Page = [page,'rrb']
1464	UpdateResidueRB()
1465
1466	def getMacroFile(macName):
1467	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1468	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1469	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1470	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1471	try:
1472	if dlg.ShowModal() == wx.ID_OK:
1473	macfile = dlg.GetPath()
1474	macro = open(macfile,'Ur')
1475	head = macro.readline()
1476	if macName not in head:
1477	print (head)
1478	print ('** ERROR - wrong restraint macro file selected, try again **')
1479	macro = []
1480	else: # cancel was pressed
1481	macro = []
1482	finally:
1483	dlg.Destroy()
1484	return macro #advanced past 1st line
1485
1486	def getTextFile():
1487	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1488	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1489	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1490	wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1491	try:
1492	if dlg.ShowModal() == wx.ID_OK:
1493	txtfile = dlg.GetPath()
1494	ext = os.path.splitext(txtfile)[1]
1495	text = open(txtfile,'Ur')
1496	else: # cancel was pressed
1497	ext = ''
1498	text = []
1499	finally:
1500	dlg.Destroy()
1501	if 'ent' in ext:
1502	ext = '.pdb'
1503	return text,ext.lower()
1504
1505	def OnImportRigidBody(event):
1506	page = G2frame.rbBook.GetSelection()
1507	if 'Vector' in G2frame.rbBook.GetPageText(page):
1508	pass
1509	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1510	ImportResidueRB()
1511
1512	def AddVectorRB(event):
1513	AtInfo = data['Vector']['AtInfo']
1514	dlg = G2G.MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1515	if dlg.ShowModal() == wx.ID_OK:
1516	nAtoms,nTrans = dlg.GetValues()
1517	rbId = ran.randint(0,sys.maxsize)
1518	vecMag = [1.0 for i in range(nTrans)]
1519	vecRef = [False for i in range(nTrans)]
1520	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1521	rbTypes = ['C' for i in range(nAtoms)]
1522	Info = G2elem.GetAtomInfo('C')
1523	AtInfo['C'] = [Info['Drad'],Info['Color']]
1524	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1525	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1526	data['RBIds']['Vector'].append(rbId)
1527	dlg.Destroy()
1528	UpdateVectorRB()
1529
1530	def AddResidueRB(event):
1531	AtInfo = data['Residue']['AtInfo']
1532	macro = getMacroFile('rigid body')
1533	if not macro:
1534	return
1535	macStr = macro.readline()
1536	while macStr:
1537	items = macStr.split()
1538	if 'I' == items[0]:
1539	rbId = ran.randint(0,sys.maxsize)
1540	rbName = items[1]
1541	rbTypes = []
1542	rbXYZ = []
1543	rbSeq = []
1544	atNames = []
1545	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1546	for iAtm in range(nAtms):
1547	macStr = macro.readline().split()
1548	atName = macStr[0]
1549	atType = macStr[1]
1550	atNames.append(atName)
1551	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1552	rbTypes.append(atType)
1553	if atType not in AtInfo:
1554	Info = G2elem.GetAtomInfo(atType)
1555	AtInfo[atType] = [Info['Drad'],Info['Color']]
1556	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1557	for iSeq in range(nSeq):
1558	macStr = macro.readline().split()
1559	mSeq = int(macStr[0])
1560	for jSeq in range(mSeq):
1561	macStr = macro.readline().split()
1562	iBeg = int(macStr[0])-1
1563	iFin = int(macStr[1])-1
1564	angle = 0.0
1565	nMove = int(macStr[2])
1566	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1567	rbSeq.append([iBeg,iFin,angle,iMove])
1568	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1569	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1570	'SelSeq':[0,0],'useCount':0}
1571	data['RBIds']['Residue'].append(rbId)
1572	print ('Rigid body '+rbName+' added')
1573	macStr = macro.readline()
1574	macro.close()
1575	UpdateResidueRB()
1576
1577	def ImportResidueRB():
1578	AtInfo = data['Residue']['AtInfo']
1579	text,ext = getTextFile()
1580	if not text:
1581	return
1582	rbId = ran.randint(0,sys.maxsize)
1583	rbTypes = []
1584	rbXYZ = []
1585	atNames = []
1586	txtStr = text.readline()
1587	if 'xyz' in ext:
1588	txtStr = text.readline()
1589	txtStr = text.readline()
1590	elif 'mol2' in ext:
1591	while 'ATOM' not in txtStr:
1592	txtStr = text.readline()
1593	txtStr = text.readline()
1594	elif 'pdb' in ext:
1595	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1596	txtStr = text.readline()
1597	#print txtStr
1598	items = txtStr.split()
1599	while len(items):
1600	if 'txt' in ext:
1601	atName = items[0]
1602	atType = items[1]
1603	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1604	elif 'xyz' in ext:
1605	atType = items[0]
1606	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1607	atName = atType+str(len(rbXYZ))
1608	elif 'mol2' in ext:
1609	atType = items[1]
1610	atName = items[1]+items[0]
1611	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1612	elif 'pdb' in ext:
1613	atType = items[-1]
1614	atName = items[2]
1615	xyz = txtStr[30:55].split()
1616	rbXYZ.append([float(x) for x in xyz])
1617	atNames.append(atName)
1618	rbTypes.append(atType)
1619	if atType not in AtInfo:
1620	Info = G2elem.GetAtomInfo(atType)
1621	AtInfo[atType] = [Info['Drad'],Info['Color']]
1622	txtStr = text.readline()
1623	if 'mol2' in ext and 'BOND' in txtStr:
1624	break
1625	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1626	break
1627	items = txtStr.split()
1628	if len(atNames) < 3:
1629	G2G.G2MessageBox(G2frame,'Not enough atoms in rigid body; must be 3 or more')
1630	else:
1631	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1632	Xxyz = rbXYZ[1]
1633	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1634	Yxyz = rbXYZ[2]
1635	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1636	Mat = G2mth.getRBTransMat(X,Y)
1637	rbXYZ = np.inner(Mat,rbXYZ).T
1638	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1639	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1640	data['RBIds']['Residue'].append(rbId)
1641	print ('Rigid body UNKRB added')
1642	text.close()
1643	UpdateResidueRB(rbId)
1644
1645	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1646	Radii = []
1647	for Atype in atTypes:
1648	Radii.append(AtInfo[Atype][0])
1649	Radii = np.array(Radii)
1650	Neigh = []
1651	Dx = XYZ-XYZ[Orig]
1652	dist = np.sqrt(np.sum(Dx**2,axis=1))
1653	sumR = Radii[Orig]+Radii
1654	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1655	for j in IndB[0]:
1656	if j != Orig and atTypes[j] != 'H':
1657	Neigh.append(atNames[j])
1658	return Neigh
1659
1660	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1661	NeighDict = {}
1662	for iat,xyz in enumerate(atNames):
1663	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1664	return NeighDict
1665
1666	def FindRiding(Orig,Pivot,NeighDict):
1667	riding = [Orig,Pivot]
1668	iAdd = 1
1669	new = True
1670	while new:
1671	newAtms = NeighDict[riding[iAdd]]
1672	for At in newAtms:
1673	new = False
1674	if At not in riding:
1675	riding.append(At)
1676	new = True
1677	iAdd += 1
1678	if iAdd < len(riding):
1679	new = True
1680	return riding[2:]
1681
1682	def OnDefineTorsSeq(event):
1683	global rbId
1684	rbData = data['Residue'][rbId]
1685	if not len(rbData):
1686	return
1687	atNames = rbData['atNames']
1688	AtInfo = data['Residue']['AtInfo']
1689	atTypes = rbData['rbTypes']
1690	XYZ = rbData['rbXYZ']
1691	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1692	TargList = []
1693	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1694	if dlg.ShowModal() == wx.ID_OK:
1695	Orig = dlg.GetSelection()
1696	TargList = neighDict[atNames[Orig]]
1697	dlg.Destroy()
1698	if not len(TargList):
1699	return
1700	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1701	if dlg.ShowModal() == wx.ID_OK:
1702	Piv = atNames.index(TargList[dlg.GetSelection()])
1703	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1704	Riding = []
1705	for atm in riding:
1706	Riding.append(atNames.index(atm))
1707	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1708	dlg.Destroy()
1709	UpdateResidueRB(rbId)
1710
1711	def UpdateVectorRB(Scroll=0):
1712	AtInfo = data['Vector']['AtInfo']
1713	refChoice = {}
1714	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1715	if GSASIIpath.GetConfigValue('debug'):
1716	print ('DBG_wx error: Rigid Body/Status not cleanly deleted after Refine')
1717	return
1718	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1719	def rbNameSizer(rbId,rbData):
1720
1721	def OnRBName(event):
1722	event.Skip()
1723	Obj = event.GetEventObject()
1724	rbData['RBname'] = Obj.GetValue()
1725
1726	def OnDelRB(event):
1727	Obj = event.GetEventObject()
1728	rbId = Indx[Obj.GetId()]
1729	if rbId in data['Vector']:
1730	del data['Vector'][rbId]
1731	data['RBIds']['Vector'].remove(rbId)
1732	rbData['useCount'] -= 1
1733	wx.CallAfter(UpdateVectorRB)
1734
1735	def OnPlotRB(event):
1736	Obj = event.GetEventObject()
1737	Obj.SetValue(False)
1738	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1739
1740	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1741	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1742	0,wx.ALIGN_CENTER_VERTICAL)
1743	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1744	Indx[RBname.GetId()] = rbId
1745	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1746	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1747	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1748	nameSizer.Add((5,0),)
1749	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1750	Indx[plotRB.GetId()] = rbId
1751	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1752	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1753	nameSizer.Add((5,0),)
1754	if not rbData['useCount']:
1755	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1756	Indx[delRB.GetId()] = rbId
1757	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1758	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1759	return nameSizer
1760
1761	def rbRefAtmSizer(rbId,rbData):
1762
1763	def OnRefSel(event):
1764	Obj = event.GetEventObject()
1765	iref = Indx[Obj.GetId()]
1766	sel = Obj.GetValue()
1767	rbData['rbRef'][iref] = atNames.index(sel)
1768	FillRefChoice(rbId,rbData)
1769
1770	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1771	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1772	rbRef = rbData.get('rbRef',[0,1,2,False])
1773	rbData['rbRef'] = rbRef
1774	if rbData['useCount']:
1775	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1776	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1777	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1778	else:
1779	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1780	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1781	for i in range(3):
1782	choices = [atNames[j] for j in refChoice[rbId][i]]
1783	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1784	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1785	refSel.SetValue(atNames[rbRef[i]])
1786	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1787	Indx[refSel.GetId()] = i
1788	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1789	return refAtmSizer
1790
1791	def rbVectMag(rbId,imag,rbData):
1792
1793	def OnRBVectorMag(event):
1794	event.Skip()
1795	Obj = event.GetEventObject()
1796	rbId,imag = Indx[Obj.GetId()]
1797	try:
1798	val = float(Obj.GetValue())
1799	if val <= 0.:
1800	raise ValueError
1801	rbData['VectMag'][imag] = val
1802	except ValueError:
1803	pass
1804	Obj.SetValue('%8.4f'%(val))
1805	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1806	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1807
1808	def OnRBVectorRef(event):
1809	Obj = event.GetEventObject()
1810	rbId,imag = Indx[Obj.GetId()]
1811	rbData['VectRef'][imag] = Obj.GetValue()
1812
1813	magSizer = wx.BoxSizer(wx.HORIZONTAL)
1814	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1815	0,wx.ALIGN_CENTER_VERTICAL)
1816	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1817	Indx[magValue.GetId()] = [rbId,imag]
1818	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1819	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1820	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1821	magSizer.Add((5,0),)
1822	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1823	magref.SetValue(rbData['VectRef'][imag])
1824	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1825	Indx[magref.GetId()] = [rbId,imag]
1826	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1827	return magSizer
1828
1829	def rbVectors(rbId,imag,mag,XYZ,rbData):
1830
1831	def TypeSelect(event):
1832	AtInfo = data['Vector']['AtInfo']
1833	r,c = event.GetRow(),event.GetCol()
1834	if vecGrid.GetColLabelValue(c) == 'Type':
1835	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1836	if PE.ShowModal() == wx.ID_OK:
1837	if PE.Elem != 'None':
1838	El = PE.Elem.strip().lower().capitalize()
1839	if El not in AtInfo:
1840	Info = G2elem.GetAtomInfo(El)
1841	AtInfo[El] = [Info['Drad'],Info['Color']]
1842	rbData['rbTypes'][r] = El
1843	vecGrid.SetCellValue(r,c,El)
1844	PE.Destroy()
1845	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1846
1847	def ChangeCell(event):
1848	r,c = event.GetRow(),event.GetCol()
1849	if r >= 0 and (0 <= c < 3):
1850	try:
1851	val = float(vecGrid.GetCellValue(r,c))
1852	rbData['rbVect'][imag][r][c] = val
1853	except ValueError:
1854	pass
1855	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1856	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1857
1858	vecSizer = wx.BoxSizer()
1859	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1860	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1861	table = []
1862	rowLabels = []
1863	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1864	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1865	rowLabels.append(str(ivec))
1866	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1867	vecGrid = G2G.GSGrid(VectorRBDisplay)
1868	vecGrid.SetTable(vecTable, True)
1869	if 'phoenix' in wx.version():
1870	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
1871	else:
1872	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1873	if not imag:
1874	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1875	attr = wx.grid.GridCellAttr()
1876	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1877	for c in range(3):
1878	vecGrid.SetColAttr(c, attr)
1879	for row in range(vecTable.GetNumberRows()):
1880	if imag:
1881	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1882	for col in [4,5,6]:
1883	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1884	# vecGrid.SetScrollRate(0,0)
1885	vecGrid.AutoSizeColumns(False)
1886	vecSizer.Add(vecGrid)
1887	return vecSizer
1888
1889	def FillRefChoice(rbId,rbData):
1890	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1891
1892	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1893	for i in range(3):
1894	choiceIds.remove(rbRef[i])
1895	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1896	for i in range(3):
1897	refChoice[rbId][i].append(rbRef[i])
1898	refChoice[rbId][i].sort()
1899
1900	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
1901	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1902	for rbId in data['RBIds']['Vector']:
1903	if rbId != 'AtInfo':
1904	rbData = data['Vector'][rbId]
1905	FillRefChoice(rbId,rbData)
1906	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1907	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1908	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1909	for imag,mag in enumerate(rbData['VectMag']):
1910	XYZ += mag*rbData['rbVect'][imag]
1911	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1912	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1913	VectorRBSizer.Add((5,5),0)
1914	data['Vector'][rbId]['rbXYZ'] = XYZ
1915	VectorRBSizer.Layout()
1916	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1917	Size = VectorRBSizer.GetMinSize()
1918	Size[0] += 40
1919	Size[1] = max(Size[1],450) + 20
1920	VectorRBDisplay.SetSize(Size)
1921	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1922	VectorRB.Scroll(0,Scroll)
1923
1924	def UpdateResidueRB(rbId=0):
1925	AtInfo = data['Residue']['AtInfo']
1926	refChoice = {}
1927	RefObjs = []
1928
1929	def rbNameSizer(rbId,rbData):
1930
1931	def OnRBName(event):
1932	Obj = event.GetEventObject()
1933	rbData['RBname'] = Obj.GetValue()
1934	wx.CallAfter(UpdateResidueRB,rbId)
1935
1936	def OnDelRB(event):
1937	Obj = event.GetEventObject()
1938	rbId = Indx[Obj.GetId()]
1939	if rbId in data['Residue']:
1940	del data['Residue'][rbId]
1941	data['RBIds']['Residue'].remove(rbId)
1942	wx.CallAfter(UpdateResidueRB)
1943
1944	def OnStripH(event):
1945	Obj = event.GetEventObject()
1946	rbId = Indx[Obj.GetId()]
1947	if rbId in data['Residue']:
1948	newNames = []
1949	newTypes = []
1950	newXYZ = []
1951	for i,atype in enumerate(rbData['rbTypes']):
1952	if atype != 'H':
1953	newNames.append(rbData['atNames'][i])
1954	newTypes.append(rbData['rbTypes'][i])
1955	newXYZ.append(rbData['rbXYZ'][i])
1956	rbData['atNames'] = newNames
1957	rbData['rbTypes'] = newTypes
1958	rbData['rbXYZ'] = newXYZ
1959	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1960	wx.CallAfter(UpdateResidueRB,rbId)
1961
1962	def OnPlotRB(event):
1963	Obj = event.GetEventObject()
1964	Obj.SetValue(False)
1965	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1966
1967	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1968	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
1969	0,wx.ALIGN_CENTER_VERTICAL)
1970	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
1971	Indx[RBname.GetId()] = rbId
1972	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1973	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1974	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1975	nameSizer.Add((5,0),)
1976	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
1977	Indx[plotRB.GetId()] = rbId
1978	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1979	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1980	nameSizer.Add((5,0),)
1981	if not rbData['useCount']:
1982	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
1983	Indx[delRB.GetId()] = rbId
1984	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1985	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1986	if 'H' in rbData['rbTypes']:
1987	stripH = wx.CheckBox(ResidueRBDisplay,-1,'Strip H-atoms?')
1988	Indx[stripH.GetId()] = rbId
1989	stripH.Bind(wx.EVT_CHECKBOX,OnStripH)
1990	nameSizer.Add(stripH,0,wx.ALIGN_CENTER_VERTICAL)
1991	return nameSizer
1992
1993	def rbResidues(rbId,rbData):
1994
1995	def TypeSelect(event):
1996	AtInfo = data['Residue']['AtInfo']
1997	r,c = event.GetRow(),event.GetCol()
1998	if vecGrid.GetColLabelValue(c) == 'Type':
1999	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
2000	if PE.ShowModal() == wx.ID_OK:
2001	if PE.Elem != 'None':
2002	El = PE.Elem.strip().lower().capitalize()
2003	if El not in AtInfo:
2004	Info = G2elem.GetAtomInfo(El)
2005	AtInfo[El] = [Info['Drad']['Color']]
2006	rbData['rbTypes'][r] = El
2007	vecGrid.SetCellValue(r,c,El)
2008	PE.Destroy()
2009
2010	def ChangeCell(event):
2011	r,c = event.GetRow(),event.GetCol()
2012	if r >= 0 and (0 <= c < 3):
2013	try:
2014	val = float(vecGrid.GetCellValue(r,c))
2015	rbData['rbXYZ'][r][c] = val
2016	except ValueError:
2017	pass
2018
2019	def RowSelect(event):
2020	r,c = event.GetRow(),event.GetCol()
2021	if c < 0: #only row clicks
2022	for vecgrid in resList:
2023	vecgrid.ClearSelection()
2024	vecGrid.SelectRow(r,True)
2025
2026	def OnRefSel(event):
2027
2028	Obj = event.GetEventObject()
2029	iref,res,jref = Indx[Obj.GetId()]
2030	sel = Obj.GetValue()
2031	ind = atNames.index(sel)
2032	if rbData['rbTypes'][ind] == 'H':
2033	G2G.G2MessageBox(G2frame,'You should not select an H-atom for rigid body orientation')
2034	rbData['rbRef'][iref] = ind
2035	FillRefChoice(rbId,rbData)
2036	for i,ref in enumerate(RefObjs[jref]):
2037	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
2038	ref.SetValue(atNames[rbData['rbRef'][i]])
2039	rbXYZ = rbData['rbXYZ']
2040	if not iref: #origin change
2041	rbXYZ -= rbXYZ[ind]
2042	#TODO - transform all atom XYZ by axis choices
2043	Xxyz = rbXYZ[rbData['rbRef'][1]]
2044	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
2045	Yxyz = rbXYZ[rbData['rbRef'][2]]
2046	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
2047	Mat = G2mth.getRBTransMat(X,Y)
2048	rbXYZ = np.inner(Mat,rbXYZ).T
2049	rbData['rbXYZ'] = rbXYZ
2050	res.ClearSelection()
2051	resTable = res.GetTable()
2052	for r in range(res.GetNumberRows()):
2053	row = resTable.GetRowValues(r)
2054	row[2:4] = rbXYZ[r]
2055	resTable.SetRowValues(r,row)
2056	res.ForceRefresh()
2057	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2058
2059	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
2060	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
2061	table = []
2062	rowLabels = []
2063	for ivec,xyz in enumerate(rbData['rbXYZ']):
2064	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
2065	rowLabels.append(str(ivec))
2066	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2067	vecGrid = G2G.GSGrid(ResidueRBDisplay)
2068	Indx[vecGrid.GetId()] = rbId
2069	resList.append(vecGrid)
2070	vecGrid.SetTable(vecTable, True)
2071	if 'phoenix' in wx.version():
2072	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
2073	else:
2074	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
2075	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
2076	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
2077	attr = wx.grid.GridCellAttr()
2078	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
2079	for c in range(3):
2080	vecGrid.SetColAttr(c, attr)
2081	for row in range(vecTable.GetNumberRows()):
2082	for col in range(5):
2083	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
2084	vecGrid.AutoSizeColumns(False)
2085	vecSizer = wx.BoxSizer()
2086	vecSizer.Add(vecGrid)
2087
2088	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
2089	atNames = rbData['atNames']
2090	rbRef = rbData['rbRef']
2091	if rbData['rbRef'][3] or rbData['useCount']:
2092	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2093	'Orientation reference non-H atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
2094	atNames[rbRef[1]],atNames[rbRef[2]])),0)
2095	else:
2096	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2097	'Orientation reference non-H atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
2098	refObj = [0,0,0]
2099	for i in range(3):
2100	choices = [atNames[j] for j in refChoice[rbId][i]]
2101	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
2102	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2103	refSel.SetValue(atNames[rbRef[i]])
2104	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
2105	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
2106	refObj[i] = refSel
2107	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
2108	RefObjs.append(refObj)
2109
2110	mainSizer = wx.BoxSizer(wx.VERTICAL)
2111	mainSizer.Add(refAtmSizer)
2112	mainSizer.Add(vecSizer)
2113	return mainSizer
2114
2115	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
2116
2117	def ChangeAngle(event):
2118	event.Skip()
2119	Obj = event.GetEventObject()
2120	rbId,Seq = Indx[Obj.GetId()][:2]
2121	val = Seq[2]
2122	try:
2123	val = float(Obj.GetValue())
2124	Seq[2] = val
2125	except ValueError:
2126	pass
2127	Obj.SetValue('%8.2f'%(val))
2128	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
2129
2130	def OnRadBtn(event):
2131	Obj = event.GetEventObject()
2132	Seq,iSeq,angId = Indx[Obj.GetId()]
2133	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
2134	angSlide.SetValue(int(100*Seq[2]))
2135
2136	def OnDelBtn(event):
2137	Obj = event.GetEventObject()
2138	rbId,Seq = Indx[Obj.GetId()]
2139	data['Residue'][rbId]['rbSeq'].remove(Seq)
2140	wx.CallAfter(UpdateResidueRB,rbId)
2141
2142	seqSizer = wx.FlexGridSizer(0,5,2,2)
2143	seqSizer.AddGrowableCol(3,0)
2144	iBeg,iFin,angle,iMove = Seq
2145	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2146	if not iSeq:
2147	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2148	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2149	else:
2150	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2151	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2152	seqSizer.Add(radBt)
2153	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2154	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2155	seqSizer.Add(delBt)
2156	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2157	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2158	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2159	Indx[delBt.GetId()] = [rbId,Seq]
2160	Indx[ang.GetId()] = [rbId,Seq,ang]
2161	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2162	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2163	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2164	atms = ''
2165	for i in iMove:
2166	atms += ' %s,'%(atNames[i])
2167	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2168	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2169	return seqSizer
2170
2171	def SlideSizer():
2172
2173	def OnSlider(event):
2174	Obj = event.GetEventObject()
2175	rbData = Indx[Obj.GetId()]
2176	iSeq,angId = rbData['SelSeq']
2177	val = float(Obj.GetValue())/100.
2178	rbData['rbSeq'][iSeq][2] = val
2179	Indx[angId][2].SetValue('%8.2f'%(val))
2180	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2181
2182	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2183	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2184	iSeq,angId = rbData['SelSeq']
2185	angSlide = wx.Slider(ResidueRBDisplay,-1,
2186	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2187	style=wx.SL_HORIZONTAL)
2188	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2189	Indx[angSlide.GetId()] = rbData
2190	slideSizer.Add(angSlide,0)
2191	return slideSizer,angSlide
2192
2193	def FillRefChoice(rbId,rbData):
2194	choiceIds = [i for i in range(len(rbData['atNames']))]
2195	for seq in rbData['rbSeq']:
2196	for i in seq[3]:
2197	try:
2198	choiceIds.remove(i)
2199	except ValueError:
2200	pass
2201	rbRef = rbData['rbRef']
2202	for i in range(3):
2203	try:
2204	choiceIds.remove(rbRef[i])
2205	except ValueError:
2206	pass
2207	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2208	for i in range(3):
2209	refChoice[rbId][i].append(rbRef[i])
2210	refChoice[rbId][i].sort()
2211
2212	def OnSelect(event):
2213	rbname = rbchoice[select.GetSelection()]
2214	rbId = RBnames[rbname]
2215	wx.CallLater(100,UpdateResidueRB,rbId)
2216
2217	GS = ResidueRBDisplay.GetSizer()
2218	if GS:
2219	try: #get around a c++ error in wx 4.0; doing is again seems to be OK
2220	GS.Clear(True)
2221	except:
2222	GS.Clear(True)
2223
2224	RBnames = {}
2225	for rbid in data['RBIds']['Residue']:
2226	RBnames.update({data['Residue'][rbid]['RBname']:rbid,})
2227	if not RBnames:
2228	return
2229	rbchoice = list(RBnames.keys())
2230	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2231	if len(RBnames) > 1:
2232	selSizer = wx.BoxSizer(wx.HORIZONTAL)
2233	selSizer.Add(wx.StaticText(ResidueRBDisplay,label=' Select residue to view:'),0)
2234	rbchoice.sort()
2235	select = wx.ComboBox(ResidueRBDisplay,choices=rbchoice)
2236	select.Bind(wx.EVT_COMBOBOX,OnSelect)
2237	selSizer.Add(select,0)
2238	ResidueRBSizer.Add(selSizer,0)
2239	if not rbId:
2240	rbId = RBnames[rbchoice[0]]
2241	rbData = data['Residue'][rbId]
2242	FillRefChoice(rbId,rbData)
2243	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2244	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2245	ResidueRBSizer.Add((5,5),0)
2246	if rbData['rbSeq']:
2247	slideSizer,angSlide = SlideSizer()
2248	if len(rbData['rbSeq']):
2249	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2250	'Sel Del Bond Angle Riding atoms'),
2251	0,wx.ALIGN_CENTER_VERTICAL)
2252	for iSeq,Seq in enumerate(rbData['rbSeq']):
2253	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2254	if rbData['rbSeq']:
2255	ResidueRBSizer.Add(slideSizer,)
2256
2257	ResidueRBSizer.Add((5,25),)
2258	ResidueRBSizer.Layout()
2259	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2260	ResidueRBDisplay.SetAutoLayout(True)
2261	Size = ResidueRBSizer.GetMinSize()
2262	ResidueRBDisplay.SetSize(Size)
2263	ResidueRBDisplay.Show()
2264
2265	def SetStatusLine(text):
2266	G2frame.GetStatusBar().SetStatusText(text,1)
2267
2268	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2269	SetStatusLine('')
2270	UpdateVectorRB()
2271	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2272	wx.CallAfter(OnPageChanged,None)

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