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source: trunk/GSASIIconstrGUI.py @ 3788

Last change on this file since 3788 was 3788, checked in by toby, 4 years ago
generate cell parm constraints for magnetic cells; fix errors in display of symmetry-generated constraints
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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2019-01-18 00:46:16 +0000 (Fri, 18 Jan 2019) $
5	# $Author: toby $
6	# $Revision: 3788 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 3788 2019-01-18 00:46:16Z toby $
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: 3788 $")
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
134	def FindEquivVarb(name,nameList):
135	'Creates a list of variables appropriate to constrain with name'
136	outList = []
137	#phlist = []
138	items = name.split(':')
139	namelist = [items[2],]
140	if 'dA' in name:
141	namelist = ['dAx','dAy','dAz']
142	elif 'AU' in name:
143	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
144	elif 'AM' in name:
145	namelist = ['AMx','AMy','AMz']
146	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
147	namelist = ['A0','A1','A2','A3','A4','A5']
148	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
149	namelist = ['D11','D22','D33','D12','D13','D23']
150	elif 'Tm' in name:
151	namelist = ['Tmin','Tmax']
152	elif 'RB' in name:
153	rbfx = 'RB'+items[2][2]
154	if 'T' in name and 'Tr' not in name:
155	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
156	if 'L' in name:
157	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
158	if 'S' in name:
159	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
160	if 'U' in name:
161	namelist = [rbfx+'U',]
162
163	for item in nameList:
164	keys = item.split(':')
165	#if keys[0] not in phlist:
166	# phlist.append(keys[0])
167	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
168	keys[1] = '*'
169	mitem = ':'.join(keys)
170	if mitem == name: continue
171	if mitem not in outList: outList.append(mitem)
172	elif keys[2] in namelist and item != name:
173	outList.append(item)
174	return outList
175
176	def SelectVarbs(page,FrstVarb,varList,legend,constType):
177	'''Select variables used in constraints after one variable has
178	been selected. This routine determines the appropriate variables to be
179	used based on the one that has been selected and asks for more to be added.
180
181	It then creates the constraint and adds it to the constraints list.
182
183	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
184	OnAddHold)
185
186	:param list page: defines calling page -- type of variables to be used
187	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
188	:param list varList: list of other appropriate variables to select from
189	:param str legend: header for selection dialog
190	:param str constType: type of constraint to be generated
191	:returns: a constraint, as defined in
192	:ref:`GSASIIobj <Constraint_definitions_table>`
193	'''
194	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
195	meaning = G2obj.getDescr(FrstVarb.name)
196	if not meaning:
197	meaning = "(no definition found!)"
198	l = str(FrstVarb).split(':')
199	# make lists of phases & histograms to iterate over
200	phaselist = [l[0]]
201	if l[0]:
202	phaselbl = ['phase #'+l[0]]
203	if len(Phases) > 1:
204	phaselist += ['all']
205	phaselbl += ['all phases']
206	else:
207	phaselbl = ['']
208	histlist = [l[1]]
209	if l[1] == '*':
210	pass
211	elif l[1]:
212	histlbl = ['histogram #'+l[1]]
213	if len(Histograms) > 1:
214	histlist += ['all']
215	histlbl += ['all histograms']
216	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
217	i = 0
218	for hist in Histograms:
219	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
220	if i > 1:
221	histlist += ['all='+typ]
222	histlbl += ['all '+typ+' histograms']
223	else:
224	histlbl = ['']
225	# make a list of equivalent parameter names
226	nameList = [FrstVarb.name]
227	for var in varList:
228	nam = var.split(":")[2]
229	if nam not in nameList: nameList += [nam]
230	# add "wild-card" names to the list of variables
231	if l[1] == '*':
232	pass
233	elif page[1] == 'phs':
234	if 'RB' in FrstVarb.name:
235	pass
236	elif FrstVarb.atom is None:
237	for nam in nameList:
238	for ph,plbl in zip(phaselist,phaselbl):
239	if plbl: plbl = 'For ' + plbl
240	var = ph+"::"+nam
241	if var == str(FrstVarb) or var in varList: continue
242	varList += [var]
243	choices.append([var,plbl,meaning])
244	else:
245	for nam in nameList:
246	for ph,plbl in zip(phaselist,phaselbl):
247	if plbl: plbl = ' in ' + plbl
248	for atype in ['']+TypeList:
249	if atype:
250	albl = "For "+atype+" atoms"
251	akey = "all="+atype
252	else:
253	albl = "For all atoms"
254	akey = "all"
255	var = ph+"::"+nam+":"+akey
256	if var == str(FrstVarb) or var in varList: continue
257	varList += [var]
258	choices.append([var,albl+plbl,meaning])
259	elif page[1] == 'hap':
260	if FrstVarb.name == "Scale":
261	meaning = "Phase fraction"
262	for nam in nameList:
263	for ph,plbl in zip(phaselist,phaselbl):
264	if plbl: plbl = 'For ' + plbl
265	for hst,hlbl in zip(histlist,histlbl):
266	if hlbl:
267	if plbl:
268	hlbl = ' in ' + hlbl
269	else:
270	hlbl = 'For ' + hlbl
271	var = ph+":"+hst+":"+nam
272	if var == str(FrstVarb) or var in varList: continue
273	varList += [var]
274	choices.append([var,plbl+hlbl,meaning])
275	elif page[1] == 'hst':
276	if FrstVarb.name == "Scale":
277	meaning = "Scale factor"
278	for nam in nameList:
279	for hst,hlbl in zip(histlist,histlbl):
280	if hlbl:
281	hlbl = 'For ' + hlbl
282	var = ":"+hst+":"+nam
283	if var == str(FrstVarb) or var in varList: continue
284	varList += [var]
285	choices.append([var,hlbl,meaning])
286	elif page[1] == 'glb' or page[1] == 'sym':
287	pass
288	else:
289	raise Exception('Unknown constraint page '+ page[1])
290	if len(choices):
291	l1 = l2 = 1
292	for i1,i2,i3 in choices:
293	l1 = max(l1,len(i1))
294	l2 = max(l2,len(i2))
295	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
296	atchoices = [fmt.format(*i1) for i1 in choices] # reformat list as str with columns
297	dlg = G2G.G2MultiChoiceDialog(
298	G2frame,legend,
299	'Constrain '+str(FrstVarb)+' with...',atchoices,
300	toggle=False,size=(625,400),monoFont=True)
301	dlg.CenterOnParent()
302	res = dlg.ShowModal()
303	Selections = dlg.GetSelections()[:]
304	dlg.Destroy()
305	if res != wx.ID_OK: return []
306	if len(Selections) == 0:
307	dlg = wx.MessageDialog(
308	G2frame,
309	'No variables were selected to include with '+str(FrstVarb),
310	'No variables')
311	dlg.CenterOnParent()
312	dlg.ShowModal()
313	dlg.Destroy()
314	return []
315	else:
316	dlg = wx.MessageDialog(
317	G2frame,
318	'There are no appropriate variables to include with '+str(FrstVarb),
319	'No variables')
320	dlg.CenterOnParent()
321	dlg.ShowModal()
322	dlg.Destroy()
323	return []
324	# now process the variables provided by the user
325	varbs = [str(FrstVarb),] # list of selected variables
326	for sel in Selections:
327	var = varList[sel]
328	# phase(s) included
329	l = var.split(':')
330	if l[0] == "all":
331	phlist = [str(Phases[phase]['pId']) for phase in Phases]
332	else:
333	phlist = [l[0]]
334	# histogram(s) included
335	if l[1] == "all":
336	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
337	elif '=' in l[1]:
338	htyp = l[1].split('=')[1]
339	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
340	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
341	else:
342	hstlist = [l[1]]
343	if len(l) == 3:
344	for ph in phlist:
345	for hst in hstlist:
346	var = ph + ":" + hst + ":" + l[2]
347	if var in varbs: continue
348	varbs.append(var)
349	else: # constraints with atoms or rigid bodies
350	if len(l) == 5: # rigid body parameter
351	var = ':'.join(l)
352	if var in varbs: continue
353	varbs.append(var)
354	elif l[3] == "all":
355	for ph in phlist:
356	key = G2obj.LookupPhaseName(ph)[0]
357	for hst in hstlist: # should be blank
358	for iatm,at in enumerate(Phases[key]['Atoms']):
359	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
360	if var in varbs: continue
361	varbs.append(var)
362	elif '=' in l[3]:
363	for ph in phlist:
364	key = G2obj.LookupPhaseName(ph)[0]
365	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
366	for hst in hstlist: # should be blank
367	atyp = l[3].split('=')[1]
368	for iatm,at in enumerate(Phases[key]['Atoms']):
369	if at[ct] != atyp: continue
370	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
371	if var in varbs: continue
372	varbs.append(var)
373	else:
374	for ph in phlist:
375	key = G2obj.LookupPhaseName(ph)[0]
376	for hst in hstlist: # should be blank
377	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
378	if var in varbs: continue
379	varbs.append(var)
380	if len(varbs) >= 1 or 'constraint' in constType:
381	constr = [[1.0,FrstVarb]]
382	for item in varbs[1:]:
383	constr += [[1.0,G2obj.G2VarObj(item)]]
384	if 'equivalence' in constType:
385	return [constr+[None,None,'e']]
386	elif 'function' in constType:
387	return [constr+[None,False,'f']]
388	elif 'constraint' in constType:
389	return [constr+[1.0,None,'c']]
390	else:
391	raise Exception('Unknown constraint type: '+str(constType))
392	else:
393	dlg = wx.MessageDialog(
394	G2frame,
395	'There are no selected variables to include with '+str(FrstVarb),
396	'No variables')
397	dlg.CenterOnParent()
398	dlg.ShowModal()
399	dlg.Destroy()
400	return []
401
402	def ConstraintsLoad(data,newcons=[]):
403	'''Load all constraints. Constraints based on symmetry (etc.)
404	are generated by running :func:`GSASIIstrIO.GetPhaseData`.
405	'''
406	G2mv.InitVars()
407	#Find all constraints
408	constraintSet = []
409	for key in data:
410	if key.startswith('_'): continue
411	constraintSet += data[key]
412	if newcons:
413	constraintSet = constraintSet + newcons
414	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(constraintSet)
415	# generate symmetry constraints to check for conflicts
416	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
417	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
418	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
419	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
420	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
421	Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
422	return constDictList,phaseDict,fixedList
423
424	def ConstraintsCheck(data,newcons=[]):
425	'''Load constraints & check them for errors. Since error checking
426	can cause changes in constraints in case of repairable conflicts
427	between equivalences, reload the constraints again after the check.
428	This could probably be done more effectively, but only reloading when
429	needed, but the reload should be quick.
430	'''
431	constDictList,phaseDict,fixedList = ConstraintsLoad(data,newcons)
432	msg = G2mv.EvaluateMultipliers(constDictList,phaseDict)
433	if msg:
434	return 'Unable to interpret multiplier(s): '+msg,''
435	res = G2mv.CheckConstraints('',constDictList,fixedList)
436	# reload constraints in case any were merged in MoveConfEquiv
437	ConstraintsLoad(data,newcons)
438	return res
439
440	def CheckAddedConstraint(newcons):
441	'''Check a new constraint that has just been input.
442	If there is an error display a message and discard the last entry
443
444	Since the varylist is not available, no warning messages
445	should be generated here
446
447	:returns: True if constraint should be added
448	'''
449
450	errmsg,warnmsg = ConstraintsCheck(data,newcons)
451	if errmsg:
452	G2frame.ErrorDialog('Constraint Error',
453	'Error with newly added constraint:\n'+errmsg+
454	'\nIgnoring newly added constraint',parent=G2frame)
455	# reset error status
456	errmsg,warnmsg = ConstraintsCheck(data)
457	if errmsg:
458	print (errmsg)
459	print (G2mv.VarRemapShow([],True))
460	return False
461	elif warnmsg:
462	print ('Unexpected contraint warning:\n'+warnmsg)
463	return True
464
465	def CheckChangedConstraint():
466	'''Check all constraints after an edit has been made.
467	If there is an error display a message and reject the change.
468
469	Since the varylist is not available, no warning messages
470	should be generated.
471
472	:returns: True if the edit should be retained
473	'''
474	errmsg,warnmsg = ConstraintsCheck(data)
475	if errmsg:
476	G2frame.ErrorDialog('Constraint Error',
477	'Error after editing constraint:\n'+errmsg+
478	'\nDiscarding last constraint edit',parent=G2frame)
479	# reset error status
480	errmsg,warnmsg = ConstraintsCheck(data)
481	if errmsg:
482	print (errmsg)
483	print (G2mv.VarRemapShow([],True))
484	return False
485	elif warnmsg:
486	print ('Unexpected contraint warning:\n'+warnmsg)
487	return True
488
489	def PageSelection(page):
490	'Decode page reference'
491	if page[1] == "phs":
492	vartype = "phase"
493	varList = G2obj.removeNonRefined(phaseList) # remove any non-refinable prms from list
494	constrDictEnt = 'Phase'
495	elif page[1] == "hap":
496	vartype = "Histogram*Phase"
497	varList = G2obj.removeNonRefined(hapList) # remove any non-refinable prms from list
498	constrDictEnt = 'HAP'
499	elif page[1] == "hst":
500	vartype = "Histogram"
501	varList = G2obj.removeNonRefined(histList) # remove any non-refinable prms from list
502	constrDictEnt = 'Hist'
503	elif page[1] == "glb":
504	vartype = "Global"
505	varList = G2obj.removeNonRefined(globalList) # remove any non-refinable prms from list
506
507	constrDictEnt = 'Global'
508	elif page[1] == "sym":
509	return None,None,None
510	else:
511	raise Exception('Should not happen!')
512	return vartype,varList,constrDictEnt
513
514	def OnAddHold(event):
515	'''Create a new Hold constraint
516
517	Hold constraints allows the user to select one variable (the list of available
518	variables depends on which tab is currently active).
519	'''
520	page = G2frame.Page
521	vartype,varList,constrDictEnt = PageSelection(page)
522	if vartype is None: return
523	varList = G2obj.SortVariables(varList)
524	title1 = "Hold "+vartype+" variable"
525	if not varList:
526	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
527	parent=G2frame)
528	return
529	l2 = l1 = 1
530	for i in varList:
531	l1 = max(l1,len(i))
532	loc,desc = G2obj.VarDescr(i)
533	l2 = max(l2,len(loc))
534	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
535	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
536	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
537	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
538	dlg = G2G.G2MultiChoiceDialog(G2frame,
539	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
540	dlg.CenterOnParent()
541	if dlg.ShowModal() == wx.ID_OK:
542	for sel in dlg.GetSelections():
543	Varb = varList[sel]
544	VarObj = G2obj.G2VarObj(Varb)
545	newcons = [[[0.0,VarObj],None,None,'h']]
546	if CheckAddedConstraint(newcons):
547	data[constrDictEnt] += newcons
548	dlg.Destroy()
549	wx.CallAfter(OnPageChanged,None)
550
551	def OnAddEquivalence(event):
552	'''add an Equivalence constraint'''
553	page = G2frame.Page
554	vartype,varList,constrDictEnt = PageSelection(page)
555	if vartype is None: return
556	title1 = "Create equivalence constraint between "+vartype+" variables"
557	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
558	if not varList:
559	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
560	parent=G2frame)
561	return
562	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
563	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
564
565	def OnAddAtomEquiv(event):
566	''' Add equivalences between all parameters on atoms '''
567	page = G2frame.Page
568	vartype,varList,constrDictEnt = PageSelection(page)
569	if vartype is None: return
570	title1 = "Setup equivalent atom variables"
571	title2 = "Select additional atoms(s) to be equivalent with "
572	if not varList:
573	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
574	parent=G2frame)
575	return
576	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
577	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
578
579	def OnAddRiding(event):
580	''' Add riding equivalences between all parameters on atoms '''
581	page = G2frame.Page
582	vartype,varList,constrDictEnt = PageSelection(page)
583	if vartype is None: return
584	title1 = "Setup riding atoms "
585	title2 = "Select additional atoms(s) to ride on "
586	if not varList:
587	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
588	parent=G2frame)
589	return
590	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
591	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
592
593	def OnAddFunction(event):
594	'''add a Function (new variable) constraint'''
595	page = G2frame.Page
596	vartype,varList,constrDictEnt = PageSelection(page)
597	if vartype is None: return
598	title1 = "Setup new variable based on "+vartype+" variables"
599	title2 = "Include additional "+vartype+" variable(s) to be included with "
600	if not varList:
601	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
602	parent=G2frame)
603	return
604	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
605	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
606
607	def OnAddConstraint(event):
608	'''add a constraint equation to the constraints list'''
609	page = G2frame.Page
610	vartype,varList,constrDictEnt = PageSelection(page)
611	if vartype is None: return
612	title1 = "Creating constraint on "+vartype+" variables"
613	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
614	if not varList:
615	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
616	parent=G2frame)
617	return
618	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
619	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
620
621	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
622	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
623	and OnAddConstraint. Then create and check the constraint.
624	'''
625	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
626	if constType == 'equivalence':
627	omitVars = G2mv.GetDependentVars()
628	else:
629	omitVars = []
630	varList = G2obj.SortVariables([i for i in varList if i not in omitVars])
631	l2 = l1 = 1
632	for i in varList:
633	l1 = max(l1,len(i))
634	loc,desc = G2obj.VarDescr(i)
635	l2 = max(l2,len(loc))
636	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
637	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
638	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
639	title1,varListlbl,monoFont=True,size=(625,400))
640	dlg.CenterOnParent()
641	if dlg.ShowModal() == wx.ID_OK:
642	if constType == 'equivalence':
643	omitVars = G2mv.GetDependentVars() + G2mv.GetIndependentVars()
644	sel = dlg.GetSelection()
645	FrstVarb = varList[sel]
646	VarObj = G2obj.G2VarObj(FrstVarb)
647	moreVarb = G2obj.SortVariables(FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
648	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
649	if len(newcons) > 0:
650	if CheckAddedConstraint(newcons):
651	data[constrDictEnt] += newcons
652	dlg.Destroy()
653	wx.CallAfter(OnPageChanged,None)
654
655	def FindNeighbors(phase,FrstName,AtNames):
656	General = phase['General']
657	cx,ct,cs,cia = General['AtomPtrs']
658	Atoms = phase['Atoms']
659	atNames = [atom[ct-1] for atom in Atoms]
660	Cell = General['Cell'][1:7]
661	Amat,Bmat = G2lat.cell2AB(Cell)
662	atTypes = General['AtomTypes']
663	Radii = np.array(General['BondRadii'])
664	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
665	Orig = atNames.index(FrstName.split()[1])
666	OType = Atoms[Orig][ct]
667	XYZ = G2mth.getAtomXYZ(Atoms,cx)
668	Neigh = []
669	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
670	dist = np.sqrt(np.sum(Dx**2,axis=1))
671	sumR = AtInfo[OType]+0.5 #H-atoms only!
672	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
673	for j in IndB[0]:
674	if j != Orig:
675	Neigh.append(AtNames[j])
676	return Neigh
677
678	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
679	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
680	check the constraints. Riding for H atoms only.
681	'''
682	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
683	for item in varList:
684	atName = G2obj.VarDescr(item)[0]
685	if atName in Atoms:
686	Atoms[atName].append(item)
687	AtNames = list(Atoms.keys())
688	AtNames.sort()
689	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
690	title1,AtNames,monoFont=True,size=(625,400))
691	dlg.CenterOnParent()
692	FrstAtom = ''
693	if dlg.ShowModal() == wx.ID_OK:
694	sel = dlg.GetSelection()
695	FrstAtom = AtNames[sel]
696	if 'riding' in constType:
697	phaseName = (FrstAtom.split(' in ')[1]).strip()
698	phase = Phases[phaseName]
699	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
700	else:
701	AtNames.remove(FrstAtom)
702	dlg.Destroy()
703	if FrstAtom == '':
704	print ('no atom selected')
705	return
706	dlg = G2G.G2MultiChoiceDialog(
707	G2frame,title2+FrstAtom,
708	'Constrain '+str(FrstAtom)+' with...',AtNames,
709	toggle=False,size=(625,400),monoFont=True)
710	if dlg.ShowModal() == wx.ID_OK:
711	Selections = dlg.GetSelections()[:]
712	else:
713	print ('no target atom selected')
714	dlg.Destroy()
715	return
716	dlg.Destroy()
717	for name in Atoms[FrstAtom]:
718	newcons = []
719	constr = []
720	if 'riding' in constType:
721	if 'AUiso' in name:
722	constr = [[1.0,G2obj.G2VarObj(name)]]
723	elif 'AU11' in name:
724	pass
725	elif 'AU' not in name:
726	constr = [[1.0,G2obj.G2VarObj(name)]]
727	else:
728	constr = [[1.0,G2obj.G2VarObj(name)]]
729	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
730	for sel in Selections:
731	name2 = Atoms[AtNames[sel]][0]
732	pid = name2.split(':',1)[0] #get phase id for 2nd atom
733	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
734	if 'riding' in constType:
735	pref = pid+pref
736	if 'AUiso' in pref:
737	parts = pref.split('AUiso')
738	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
739	elif 'AU' not in pref:
740	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
741	else:
742	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
743	if not constr:
744	continue
745	if 'frac' in pref and 'riding' not in constType:
746	newcons = [constr+[1.0,None,'c']]
747	else:
748	newcons = [constr+[None,None,'e']]
749	if len(newcons) > 0:
750	if CheckAddedConstraint(newcons):
751	data[constrDictEnt] += newcons
752	wx.CallAfter(OnPageChanged,None)
753
754	def MakeConstraintsSizer(name,pageDisplay):
755	'''Creates a sizer displaying all of the constraints entered of
756	the specified type.
757
758	:param str name: the type of constraints to be displayed ('HAP',
759	'Hist', 'Phase', 'Global', 'Sym-Generated')
760	:param wx.Panel pageDisplay: parent panel for sizer
761	:returns: wx.Sizer created by method
762	'''
763	if name == 'Sym-Generated': #show symmetry generated constraints
764	Sizer1 = wx.BoxSizer(wx.VERTICAL)
765	Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
766	'Equivalences generated based on cell/space group input'))
767	Sizer1.Add((-1,5))
768	Sizer = wx.FlexGridSizer(0,2,0,0)
769	Sizer1.Add(Sizer)
770	for sym in G2mv.GetSymEquiv():
771	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
772	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
773	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
774	Sizer.Add((-1,-1))
775	Sizer.Add((-1,2))
776	return Sizer1
777	constSizer = wx.FlexGridSizer(0,6,0,0)
778	maxlen = 50 # characters before wrapping a constraint
779	for Id,item in enumerate(data[name]):
780	refineflag = False
781	helptext = ""
782	eqString = ['',]
783	problemItem = False
784	for term in item[:-3]:
785	if str(term[1]) in G2mv.problemVars:
786	problemItem = True
787	if item[-1] == 'h': # Hold on variable
788	constSizer.Add((-1,-1),0) # blank space for edit button
789	typeString = 'FIXED'
790	var = str(item[0][1])
791	varMean = G2obj.fmtVarDescr(var)
792	eqString[-1] = var +' '
793	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
794	elif item[-1] == 'f' or item[-1] == 'e' or item[-1] == 'c': # not true on original-style (2011?) constraints
795	constEdit = wx.Button(pageDisplay,wx.ID_ANY,'Edit',style=wx.BU_EXACTFIT)
796	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
797	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
798	Indx[constEdit.GetId()] = [Id,name]
799	if item[-1] == 'f':
800	helptext = "A new variable"
801	if item[-3]:
802	helptext += " named "+str(item[-3])
803	helptext += " is created from a linear combination of the following variables:\n"
804	for term in item[:-3]:
805	var = str(term[1])
806	if len(eqString[-1]) > maxlen:
807	eqString.append(' ')
808	m = term[0]
809	if eqString[-1] != '':
810	if m >= 0:
811	eqString[-1] += ' + '
812	else:
813	eqString[-1] += ' - '
814	m = abs(m)
815	eqString[-1] += '{:g}*{:} '.format(m,var)
816	varMean = G2obj.fmtVarDescr(var)
817	helptext += "\n" + var + " ("+ varMean + ")"
818	if '_Explain' in data:
819	if data['_Explain'].get(item[-3]):
820	helptext += '\n\n'
821	helptext += data['_Explain'][item[-3]]
822	# typeString = 'NEWVAR'
823	# if item[-3]:
824	# eqString[-1] += ' = '+item[-3]
825	# else:
826	# eqString[-1] += ' = New Variable'
827	if item[-3]:
828	typeString = item[-3] + ' = '
829	else:
830	typeString = 'New Variable = '
831	#print 'refine',item[-2]
832	refineflag = True
833	elif item[-1] == 'c':
834	helptext = "The following variables constrained to equal a constant:"
835	for term in item[:-3]:
836	var = str(term[1])
837	if len(eqString[-1]) > maxlen:
838	eqString.append(' ')
839	m = term[0]
840	if eqString[-1] != '':
841	if term[0] > 0:
842	eqString[-1] += ' + '
843	else:
844	eqString[-1] += ' - '
845	m = -term[0]
846	eqString[-1] += '{:g}*{:} '.format(m,var)
847	varMean = G2obj.fmtVarDescr(var)
848	helptext += "\n" + var + " ("+ varMean + ")"
849	typeString = 'CONST'
850	eqString[-1] += ' = '+str(item[-3])
851	elif item[-1] == 'e':
852	helptext = "The following variables are set to be equivalent, noting multipliers:"
853	normval = item[:-3][1][0]
854	for i,term in enumerate(item[:-3]):
855	var = str(term[1])
856	if term[0] == 0: term[0] = 1.0
857	if len(eqString[-1]) > maxlen:
858	eqString.append(' ')
859	if i == 0: # move independent variable to end
860	indepterm = term
861	continue
862	elif eqString[-1] != '':
863	eqString[-1] += ' = '
864	if normval/term[0] == 1:
865	eqString[-1] += '{:}'.format(var)
866	else:
867	eqString[-1] += '{:g}*{:} '.format(normval/term[0],var)
868	varMean = G2obj.fmtVarDescr(var)
869	helptext += "\n" + var + " ("+ varMean + ")"
870	if normval/indepterm[0] == 1:
871	eqString[-1] += ' = {:} '.format(indepterm[1])
872	else:
873	eqString[-1] += ' = {:g}*{:} '.format(normval/indepterm[0],str(indepterm[1]))
874	typeString = 'EQUIV'
875	else:
876	print ('Unexpected constraint'+item)
877
878	else:
879	print ('Removing old-style constraints')
880	data[name] = []
881	return constSizer
882	constDel = wx.Button(pageDisplay,wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
883	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
884	Indx[constDel.GetId()] = [Id,name]
885	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
886	if helptext:
887	ch = G2G.HelpButton(pageDisplay,helptext)
888	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
889	else:
890	constSizer.Add((-1,-1))
891	if refineflag:
892	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
893	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
894	else:
895	constSizer.Add((-1,-1))
896	constSizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,typeString),
897	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
898	if problemItem: eqString[-1] += ' -- Conflict: see console'
899	if len(eqString) > 1:
900	Eq = wx.BoxSizer(wx.VERTICAL)
901	for s in eqString:
902	line = wx.StaticText(pageDisplay,wx.ID_ANY,s)
903	if problemItem: line.SetBackgroundColour(wx.YELLOW)
904	Eq.Add(line,0,wx.ALIGN_CENTER_VERTICAL)
905	Eq.Add((-1,4))
906	else:
907	Eq = wx.StaticText(pageDisplay,wx.ID_ANY,eqString[0])
908	if problemItem: Eq.SetBackgroundColour(wx.YELLOW)
909	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
910	return constSizer
911
912	def OnConstDel(event):
913	'Delete a constraint'
914	Obj = event.GetEventObject()
915	Id,name = Indx[Obj.GetId()]
916	del data[name][Id]
917	ConstraintsLoad(data)
918	wx.CallAfter(OnPageChanged,None)
919
920	def OnConstEdit(event):
921	'''Called to edit an individual contraint in response to a
922	click on its Edit button
923	'''
924	Obj = event.GetEventObject()
925	Id,name = Indx[Obj.GetId()]
926	if data[name][Id][-1] == 'f':
927	items = data[name][Id][:-3]
928	constType = 'New Variable'
929	if data[name][Id][-3]:
930	varname = data[name][Id][-3]
931	else:
932	varname = ""
933	lbl = 'Enter value for each term in constraint; sum = new variable'
934	dlg = ConstraintDialog(G2frame,constType,lbl,items,
935	varname=varname,varyflag=data[name][Id][-2])
936	elif data[name][Id][-1] == 'c':
937	items = data[name][Id][:-3]+[
938	[data[name][Id][-3],'fixed value =']]
939	constType = 'Constraint'
940	lbl = 'Edit value for each term in constant constraint sum'
941	dlg = ConstraintDialog(G2frame,constType,lbl,items)
942	elif data[name][Id][-1] == 'e':
943	items = data[name][Id][:-3]
944	constType = 'Equivalence'
945	lbl = 'The following terms are set to be equal:'
946	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
947	else:
948	return
949	try:
950	prev = data[name][Id][:]
951	if dlg.ShowModal() == wx.ID_OK:
952	result = dlg.GetData()
953	for i in range(len(data[name][Id][:-3])):
954	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
955	data[name][Id][i] = list(data[name][Id][i])
956	data[name][Id][i][0] = result[i][0]
957	if data[name][Id][-1] == 'c':
958	data[name][Id][-3] = str(result[-1][0])
959	elif data[name][Id][-1] == 'f':
960	# process the variable name to put in global form (::var)
961	varname = str(dlg.newvar[0]).strip().replace(' ','_')
962	if varname.startswith('::'):
963	varname = varname[2:]
964	varname = varname.replace(':',';')
965	if varname:
966	data[name][Id][-3] = varname
967	else:
968	data[name][Id][-3] = ''
969	data[name][Id][-2] = dlg.newvar[1]
970	if not CheckChangedConstraint():
971	data[name][Id] = prev
972	except:
973	import traceback
974	print (traceback.format_exc())
975	finally:
976	dlg.Destroy()
977	wx.CallAfter(OnPageChanged,None)
978
979	def UpdateConstraintPanel(panel,typ):
980	'''Update the contents of the selected Constraint
981	notebook tab. Called in :func:`OnPageChanged`
982	'''
983	if panel.GetSizer(): panel.GetSizer().Clear(True)
984	Siz = wx.BoxSizer(wx.VERTICAL)
985	Siz.Add((5,5),0)
986	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
987	panel.SetSizer(Siz,True)
988	Size = Siz.GetMinSize()
989	Size[0] += 40
990	Size[1] = max(Size[1],450) + 20
991	panel.SetSize(Size)
992	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
993	panel.Show()
994
995	def OnPageChanged(event):
996	'''Called when a tab is pressed or when a "select tab" menu button is
997	used (see RaisePage), or to refresh the current tab contents (event=None)
998	'''
999	if event: #page change event!
1000	page = event.GetSelection()
1001	else: # called directly, get current page
1002	page = G2frame.constr.GetSelection()
1003	G2frame.constr.ChangeSelection(page)
1004	text = G2frame.constr.GetPageText(page)
1005	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1006	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1007	if text == 'Histogram/Phase':
1008	enableEditCons = [False]+4*[True]
1009	G2frame.Page = [page,'hap']
1010	UpdateConstraintPanel(HAPConstr,'HAP')
1011	elif text == 'Histogram':
1012	enableEditCons = [False]+4*[True]
1013	G2frame.Page = [page,'hst']
1014	UpdateConstraintPanel(HistConstr,'Hist')
1015	elif text == 'Phase':
1016	enableEditCons = 5*[True]
1017	G2frame.Page = [page,'phs']
1018	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1019	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
1020	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1021	if GSASIIpath.GetConfigValue('debug'):
1022	print ('DBG_wx error: PhaseConstr not cleanly deleted after Refine')
1023	return
1024	UpdateConstraintPanel(PhaseConstr,'Phase')
1025	elif text == 'Global':
1026	enableEditCons = [False]+4*[True]
1027	G2frame.Page = [page,'glb']
1028	UpdateConstraintPanel(GlobalConstr,'Global')
1029	else:
1030	enableEditCons = 5*[False]
1031	G2frame.Page = [page,'sym']
1032	UpdateConstraintPanel(SymConstr,'Sym-Generated')
1033	# remove menu items when not allowed
1034	for obj,flag in zip(G2frame.dataWindow.ConstraintEdit.GetMenuItems(),enableEditCons):
1035	obj.Enable(flag)
1036	G2frame.dataWindow.SetDataSize()
1037
1038	def RaisePage(event):
1039	'Respond to a "select tab" menu button'
1040	try:
1041	i = (G2G.wxID_CONSPHASE,
1042	G2G.wxID_CONSHAP,
1043	G2G.wxID_CONSHIST,
1044	G2G.wxID_CONSGLOBAL,
1045	G2G.wxID_CONSSYM,
1046	).index(event.GetId())
1047	G2frame.constr.SetSelection(i)
1048	wx.CallAfter(OnPageChanged,None)
1049	except ValueError:
1050	print('Unexpected event in RaisePage')
1051
1052	def SetStatusLine(text):
1053	G2frame.GetStatusBar().SetStatusText(text,1)
1054
1055	# UpdateConstraints execution starts here
1056	if not data:
1057	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
1058	if 'Global' not in data: #patch
1059	data['Global'] = []
1060	# DEBUG code ########################################
1061	#import GSASIIconstrGUI
1062	#reload(GSASIIconstrGUI)
1063	#reload(G2obj)
1064	#reload(G2stIO)
1065	#import GSASIIstrMain
1066	#reload(GSASIIstrMain)
1067	#reload(G2mv)
1068	#reload(G2gd)
1069	###################################################
1070	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1071	if not len(Phases) or not len(Histograms):
1072	dlg = wx.MessageDialog(G2frame,'You need both phases and histograms to see Constraints',
1073	'No phases or histograms')
1074	dlg.CenterOnParent()
1075	dlg.ShowModal()
1076	dlg.Destroy()
1077	return
1078	G2obj.IndexAllIds(Histograms,Phases)
1079	##################################################################################
1080	# patch: convert old-style (str) variables in constraints to G2VarObj objects
1081	for key,value in data.items():
1082	if key.startswith('_'): continue
1083	j = 0
1084	for cons in value:
1085	#print cons # DEBUG
1086	for i in range(len(cons[:-3])):
1087	if type(cons[i][1]) is str:
1088	cons[i][1] = G2obj.G2VarObj(cons[i][1])
1089	j += 1
1090	if j:
1091	print (str(key) + ': '+str(j)+' variable(s) as strings converted to objects')
1092	##################################################################################
1093	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
1094	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1095	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
1096	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
1097	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','AwaveType','FwaveType','PwaveType','MwaveType','Vol','isMag',]
1098	globalList = list(rbDict.keys())
1099	globalList.sort()
1100	try:
1101	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
1102	except KeyError:
1103	G2frame.ErrorDialog('Constraint Error','Constraints cannot be set until a cycle of least squares'+
1104	' has been run.\nWe suggest you refine a scale factor.')
1105	return
1106
1107	# create a list of the phase variables
1108	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
1109	phaseList = []
1110	for item in phaseDict:
1111	if item.split(':')[2] not in badPhaseParms:
1112	phaseList.append(item)
1113	phaseList.sort()
1114	phaseAtNames = {}
1115	phaseAtTypes = {}
1116	TypeList = []
1117	for item in phaseList:
1118	Split = item.split(':')
1119	if Split[2][:2] in ['AU','Af','dA','AM']:
1120	Id = int(Split[0])
1121	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
1122	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
1123	if phaseAtTypes[item] not in TypeList:
1124	TypeList.append(phaseAtTypes[item])
1125	else:
1126	phaseAtNames[item] = ''
1127	phaseAtTypes[item] = ''
1128
1129	# create a list of the hist*phase variables
1130	seqList = G2frame.testSeqRefineMode()
1131	if seqList: # for sequential refinement, only process 1st histgram in list
1132	histDict = {seqList[0]:Histograms[seqList[0]]}
1133	else:
1134	histDict = Histograms
1135	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False,resetRefList=False)
1136	hapList = sorted([i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)])
1137	if seqList: # convert histogram # to wildcard
1138	wildList = [] # list of variables with "*" for histogram number
1139	for i in hapList:
1140	s = i.split(':')
1141	if s[1] == "": continue
1142	s[1] = '*'
1143	sj = ':'.join(s)
1144	if sj not in wildList: wildList.append(sj)
1145	hapList = wildList
1146	histVary,histDict,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
1147	histList = list(histDict.keys())
1148	histList.sort()
1149	if seqList: # convert histogram # to wildcard
1150	wildList = [] # list of variables with "*" for histogram number
1151	for i in histList:
1152	s = i.split(':')
1153	if s[1] == "": continue
1154	s[1] = '*'
1155	sj = ':'.join(s)
1156	if sj not in wildList: wildList.append(sj)
1157	histList = wildList
1158	Indx = {}
1159	G2frame.Page = [0,'phs']
1160
1161	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1162	SetStatusLine('')
1163
1164	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2G.wxID_CONSTRAINTADD)
1165	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1166	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1167	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1168	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1169	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1170	# tab commands
1171	for id in (G2G.wxID_CONSPHASE,
1172	G2G.wxID_CONSHAP,
1173	G2G.wxID_CONSHIST,
1174	G2G.wxID_CONSGLOBAL,
1175	G2G.wxID_CONSSYM,
1176	):
1177	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1178
1179	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1180	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1181	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1182	# note that order of pages is hard-coded in RaisePage
1183	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1184	G2frame.constr.AddPage(PhaseConstr,'Phase')
1185	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1186	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1187	HistConstr = wx.ScrolledWindow(G2frame.constr)
1188	G2frame.constr.AddPage(HistConstr,'Histogram')
1189	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1190	G2frame.constr.AddPage(GlobalConstr,'Global')
1191	SymConstr = wx.ScrolledWindow(G2frame.constr)
1192	G2frame.constr.AddPage(SymConstr,'Sym-Generated')
1193	wx.CallAfter(OnPageChanged,None)
1194	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1195	# validate all the constrants -- should not see any errors here normally
1196	errmsg,warnmsg = ConstraintsCheck(data)
1197	if errmsg:
1198	G2frame.ErrorDialog('Constraint Error',
1199	'Error in constraints:\n'+errmsg+'\nCheck console output for more information',
1200	parent=G2frame)
1201	print (errmsg)
1202	print (G2mv.VarRemapShow([],True))
1203	elif warnmsg:
1204	print ('Unexpected contraint warning:\n'+warnmsg)
1205
1206	################################################################################
1207	# check scale & phase fractions, create constraint if needed
1208	################################################################################
1209	def CheckAllScalePhaseFractions(G2frame):
1210	'''Check if scale factor and all phase fractions are refined without a constraint
1211	for all used histograms, if so, offer the user a chance to create a constraint
1212	on the sum of phase fractions
1213	'''
1214	histograms, phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1215	for i,hist in enumerate(histograms):
1216	CheckScalePhaseFractions(G2frame,hist,histograms,phases)
1217
1218	def CheckScalePhaseFractions(G2frame,hist,histograms,phases):
1219	'''Check if scale factor and all phase fractions are refined without a constraint
1220	for histogram hist, if so, offer the user a chance to create a constraint
1221	on the sum of phase fractions
1222	'''
1223	if G2frame.testSeqRefineMode():
1224	histStr = '*'
1225	else:
1226	histStr = str(histograms[hist]['hId'])
1227	# Is this powder?
1228	if not hist.startswith('PWDR '): return
1229	# do this only if the scale factor is varied
1230	if not histograms[hist]['Sample Parameters']['Scale'][1]: return
1231	# are all phase fractions varied in all used histograms?
1232	phaseCount = 0
1233	for p in phases:
1234	if hist not in phases[p]['Histograms']: continue
1235	if phases[p]['Histograms'][hist]['Use'] and not phases[p]['Histograms'][hist]['Scale'][1]:
1236	return
1237	else:
1238	phaseCount += 1
1239
1240	# all phase fractions and scale factor varied, now scan through constraints
1241	sub = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1242	Constraints = G2frame.GPXtree.GetItemPyData(sub)
1243	for c in Constraints.get('HAP',[]):
1244	if c[-1] != 'c': continue
1245	if not c[-3]: continue
1246	if len(c[:-3]) != phaseCount: continue
1247	# got a constraint equation with right number of terms, is it on phase fractions for
1248	# the correct histogram?
1249	if all([(i[1].name == 'Scale' and i[1].varname().split(':')[1] == histStr) for i in c[:-3]]):
1250	# got a constraint, this is OK
1251	return
1252	dlg = wx.MessageDialog(G2frame,'You are refining the scale factor and all phase fractions for histogram #'+
1253	histStr+'. This will produce an unstable refinement. '+
1254	'Do you want to constrain the sum of phase fractions?','Create constraint?',wx.OK\|wx.CANCEL)
1255	if dlg.ShowModal() != wx.ID_OK:
1256	dlg.Destroy()
1257	return
1258	dlg.Destroy()
1259
1260	constr = []
1261	for p in phases:
1262	if hist not in phases[p]['Histograms']: continue
1263	if not phases[p]['Histograms'][hist]['Use']: continue
1264	constr += [[1.0,G2obj.G2VarObj(':'.join((str(phases[p]['pId']),histStr,'Scale')))]]
1265	constr += [1.0,None,'c']
1266	Constraints['HAP'] += [constr]
1267
1268	################################################################################
1269	#### Make nuclear/magnetic phase transition constraints - called by OnTransform in G2phsGUI
1270	################################################################################
1271
1272	def TransConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1273	'''Add constraints for new magnetic phase created via transformation of old
1274	nuclear one
1275	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1276	'''
1277
1278	def SetUniqAj(pId,iA,SGData):
1279	SGLaue = SGData['SGLaue']
1280	SGUniq = SGData['SGUniq']
1281	if SGLaue in ['m3','m3m']:
1282	if iA in [0,1,2]:
1283	parm = '%d::%s'%(pId,'A0')
1284	else:
1285	parm = None
1286	elif SGLaue in ['4/m','4/mmm']:
1287	if iA in [0,1]:
1288	parm = '%d::%s'%(pId,'A0')
1289	elif iA == 2:
1290	parm = '%d::%s'%(pId,'A2')
1291	else:
1292	parm = None
1293	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3']:
1294	if iA in [0,1,3]:
1295	parm = '%d::%s'%(pId,'A0')
1296	elif iA == 2:
1297	parm = '%d::%s'%(pId,'A2')
1298	else:
1299	parm = None
1300	elif SGLaue in ['3R', '3mR']:
1301	if ia in [0,1,2]:
1302	parm = '%d::%s'%(pId,'A0')
1303	else:
1304	parm = '%d::%s'%(pId,'A3')
1305	elif SGLaue in ['mmm',]:
1306	if iA in [0,1,2]:
1307	parm = '%d::A%s'%(pId,iA)
1308	else:
1309	parm = None
1310	elif SGLaue == '2/m':
1311	if iA in [0,1,2]:
1312	parm = '%d::A%s'%(pId,iA)
1313	elif iA == 3 and SGUniq == 'c':
1314	parm = '%d::A%s'%(pId,iA)
1315	elif iA == 4 and SGUniq == 'b':
1316	parm = '%d::A%s'%(pId,iA)
1317	elif iA == 5 and SGUniq == 'a':
1318	parm = '%d::A%s'%(pId,iA)
1319	else:
1320	parm = None
1321	else:
1322	parm = '%d::A%s'%(pId,iA)
1323	return parm
1324
1325	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1326	UseList = newPhase['Histograms']
1327	detTrans = np.abs(nl.det(Trans))
1328	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1329
1330	opId = oldPhase['pId']
1331	npId = newPhase['pId']
1332	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1333	nAtoms = newPhase['Atoms']
1334	oSGData = oldPhase['General']['SGData']
1335	nSGData = newPhase['General']['SGData']
1336	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1337	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1338	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1339	if not item:
1340	print('Error: no constraints in Data Tree')
1341	return
1342	constraints = G2frame.GPXtree.GetItemPyData(item)
1343	parmDict = {}
1344	varyList = []
1345	xnames = ['dAx','dAy','dAz']
1346	# constraints on matching atom params between phases
1347	for ia,code in enumerate(atCodes):
1348	atom = nAtoms[ia]
1349	if not ia and atom[cia] == 'A':
1350	wx.MessageDialog(G2frame,
1351	'Anisotropic thermal motion constraints are not developed at the present time',
1352	'Anisotropic thermal constraint?',style=wx.ICON_INFORMATION).ShowModal()
1353	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1354	CSX = G2spc.GetCSxinel(siteSym)
1355	# CSU = G2spc.GetCSuinel(siteSym)
1356	item = code.split('+')[0]
1357	iat,opr = item.split(':')
1358	Nop = abs(int(opr))%100-1
1359	if '-' in opr:
1360	Nop *= -1
1361	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1362	if Nop < 0: #inversion
1363	Opr *= -1
1364	XOpr = np.inner(Opr,Trans)
1365	for ix in list(set(CSX[0])):
1366	if not ix:
1367	continue
1368	name = xnames[ix-1]
1369	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1370	DepCons = []
1371	for iop,opval in enumerate(XOpr[ix-1]):
1372	if opval:
1373	DepCons.append([opval,G2obj.G2VarObj('%d::%s:%s'%(opId,xnames[iop],iat))])
1374	if len(DepCons) == 1:
1375	constraints['Phase'].append([DepCons[0],IndpCon,None,None,'e'])
1376	elif len(DepCons) > 1:
1377	for Dep in DepCons:
1378	Dep[0] *= -1
1379	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1380	for name in ['Afrac','AUiso']:
1381	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1382	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1383	constraints['Phase'].append([DepCons,IndpCon,None,None,'e'])
1384
1385	# unfinished Anisotropic constraint generation
1386	# Uids = [[0,0,'AU11'],[1,1,'AU22'],[2,2,'AU33'],[0,1,'AU12'],[0,2,'AU13'],[1,2,'AU23']]
1387	# DepConsDict = dict(zip(Us,[[],[],[],[],[],[]]))
1388	# for iu,Uid in enumerate(Uids):
1389	# UMT = np.zeros((3,3))
1390	# UMT[Uid[0],Uid[1]] = 1
1391	# nUMT = G2lat.prodMGMT(UMT,invTrans)
1392	# nUT = G2lat.UijtoU6(nUMT)
1393	# for iu,nU in enumerate(nUT):
1394	# if abs(nU) > 1.e-8:
1395	# parm = '%d::%s;%s'%(opId,Us[iu],iat)
1396	# DepConsDict[Uid[2]].append([abs(nU%1.),G2obj.G2VarObj(parm)])
1397	# nUcof = atom[iu:iu+6]
1398	# conStrings = []
1399	# for iU,Usi in enumerate(Us):
1400	# parm = '%d::%s;%d'%(npId,Usi,ia)
1401	# parmDict[parm] = nUcof[iU]
1402	# varyList.append(parm)
1403	# IndpCon = [1.0,G2obj.G2VarObj(parm)]
1404	# conStr = str([IndpCon,DepConsDict[Usi]])
1405	# if conStr in conStrings:
1406	# continue
1407	# conStrings.append(conStr)
1408	# if len(DepConsDict[Usi]) == 1:
1409	# if DepConsDict[Usi][0]:
1410	# constraints['Phase'].append([IndpCon,DepConsDict[Usi][0],None,None,'e'])
1411	# elif len(DepConsDict[Usi]) > 1:
1412	# for Dep in DepConsDict[Usi]:
1413	# Dep[0] *= -1
1414	# constraints['Phase'].append([IndpCon]+DepConsDict[Usi]+[0.0,None,'c'])
1415
1416	#how do I do Uij's for most Trans?
1417
1418	T = nl.inv(Trans)
1419	conMat = [
1420	[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]],
1421	[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]],
1422	[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]],
1423	[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]],
1424	[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]],
1425	[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]]]
1426	# Gnew = conMat * A:
1427	# T00*2a0 T01*2a1 T02*2a2 T00T01a3 T00T02a4 T01T02a5
1428	# T10*2a0 T11*2a1 T12*2a2 T10T11a3 T10T12a4 T11T12a5
1429	# T20*2a0 T21*2a1 T22*2a2 T20T21a3 T20T22a4 T21T22a5
1430	# 2T00T10a0 2T01T11a1 2T02T12a2 (T00T11 + T01T10)a3 (T00T12 + T02T10)a4 (T01T12 + T02T11)a5
1431	# 2T00T20a0 2T01T21a1 2T02T22a2 (T00T21 + T01T20)a3 (T00T22 + T02T20)a4 (T01T22 + T02T21)a5
1432	# 2T10T20a0 2T11T21a1 2T12T22a2 (T10T21 + T11T20)a3 (T10T22 + T12T20)a4 (T11T22 + T12T21)a5
1433	# Generated as symbolic code using:
1434	# import sym
1435	# A0, A1, A2, A3, A4, A5 = sym.symbols('A0, A1, A2, A3, A4, A5')
1436	# G = sym.Matrix([ [A0, A3/2., A4/2.], [A3/2., A1, A5/2.], [A4/2., A5/2., A2]])
1437	# transformation matrix
1438	# T00, T10, T20, T01, T11, T21, T02, T12, T22 = sym.symbols('T00, T10, T20, T01, T11, T21, T02, T12, T22')
1439	# Tr = sym.Matrix([ [T00, T10, T20], [T01, T11, T21], [T02, T12, T22],])
1440	# Gnew = (Tr.TG)Tr
1441
1442	for iAnew,Asi in enumerate(['A0','A1','A2','A3','A4','A5']): # loop through A[i] for new cell
1443	Nparm = str(npId) + '::' + Asi
1444	if Nparm != SetUniqAj(npId,iAnew,nSGData): continue # skip if already constrainted
1445	multDict = {}
1446	for iAorg in range(6):
1447	cA = conMat[iAorg][iAnew] # coeff for A[i] in constraint matrix
1448	if abs(cA) < 1.e-8: continue
1449	parm = SetUniqAj(opId,iAorg,oSGData) # translate to unique A[i] in original cell
1450	if not parm: continue
1451	# sum coeff
1452	if parm in multDict:
1453	multDict[parm] += cA
1454	else:
1455	multDict[parm] = cA
1456	# any non-zero multipliers?
1457	maxMult = 0
1458	for i in multDict:
1459	maxMult = max(maxMult,abs(multDict[i]))
1460	if maxMult <= 0: continue
1461
1462	# create constraint (if needed) or equivalence
1463	if len(multDict) == 1:
1464	key = list(multDict.keys())[0]
1465	constr = [
1466	[1.0,G2obj.G2VarObj(key)],
1467	[multDict[key],G2obj.G2VarObj(Nparm)],
1468	None,None,'e']
1469	else:
1470	constr = [[-1.0,G2obj.G2VarObj(Nparm)]]
1471	for key in multDict:
1472	constr += [[multDict[key],G2obj.G2VarObj(key)]]
1473	constr += [0.0,None,'c']
1474	constraints['Phase'] += [constr]
1475
1476	# constraints on HAP Scale, etc.
1477	for hId,hist in enumerate(UseList): #HAP - seems OK
1478	ohapkey = '%d:%d:'%(opId,hId)
1479	nhapkey = '%d:%d:'%(npId,hId)
1480	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1481	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1482	constraints['HAP'].append([DepCons,IndpCon,None,None,'e'])
1483	for name in ['Size;i','Mustrain;i']:
1484	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1485	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1486	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1487
1488	################################################################################
1489	#### Rigid bodies
1490	################################################################################
1491
1492	def UpdateRigidBodies(G2frame,data):
1493	'''Called when Rigid bodies tree item is selected.
1494	Displays the rigid bodies in the data window
1495	'''
1496	if not data.get('RBIds') or not data:
1497	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1498	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1499
1500	global resList,rbId
1501	Indx = {}
1502	resList = []
1503	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1504
1505	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1506	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1507	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1508	VectorRBDisplay = wx.Panel(VectorRB)
1509	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1510	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1511	ResidueRBDisplay = wx.Panel(ResidueRB)
1512	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1513
1514	def OnPageChanged(event):
1515	global resList
1516	resList = []
1517	if event: #page change event!
1518	page = event.GetSelection()
1519	else:
1520	page = G2frame.rbBook.GetSelection()
1521	G2frame.rbBook.ChangeSelection(page)
1522	text = G2frame.rbBook.GetPageText(page)
1523	if text == 'Vector rigid bodies':
1524	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1525	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1526	G2frame.Page = [page,'vrb']
1527	UpdateVectorRB()
1528	elif text == 'Residue rigid bodies':
1529	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1530	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1531	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1532	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1533	G2frame.Page = [page,'rrb']
1534	UpdateResidueRB()
1535
1536	def getMacroFile(macName):
1537	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1538	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1539	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1540	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1541	try:
1542	if dlg.ShowModal() == wx.ID_OK:
1543	macfile = dlg.GetPath()
1544	macro = open(macfile,'Ur')
1545	head = macro.readline()
1546	if macName not in head:
1547	print (head)
1548	print ('** ERROR - wrong restraint macro file selected, try again **')
1549	macro = []
1550	else: # cancel was pressed
1551	macro = []
1552	finally:
1553	dlg.Destroy()
1554	return macro #advanced past 1st line
1555
1556	def getTextFile():
1557	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1558	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1559	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1560	wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1561	try:
1562	if dlg.ShowModal() == wx.ID_OK:
1563	txtfile = dlg.GetPath()
1564	ext = os.path.splitext(txtfile)[1]
1565	text = open(txtfile,'Ur')
1566	else: # cancel was pressed
1567	ext = ''
1568	text = []
1569	finally:
1570	dlg.Destroy()
1571	if 'ent' in ext:
1572	ext = '.pdb'
1573	return text,ext.lower()
1574
1575	def OnImportRigidBody(event):
1576	page = G2frame.rbBook.GetSelection()
1577	if 'Vector' in G2frame.rbBook.GetPageText(page):
1578	pass
1579	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1580	ImportResidueRB()
1581
1582	def AddVectorRB(event):
1583	AtInfo = data['Vector']['AtInfo']
1584	dlg = G2G.MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1585	if dlg.ShowModal() == wx.ID_OK:
1586	nAtoms,nTrans = dlg.GetValues()
1587	rbId = ran.randint(0,sys.maxsize)
1588	vecMag = [1.0 for i in range(nTrans)]
1589	vecRef = [False for i in range(nTrans)]
1590	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1591	rbTypes = ['C' for i in range(nAtoms)]
1592	Info = G2elem.GetAtomInfo('C')
1593	AtInfo['C'] = [Info['Drad'],Info['Color']]
1594	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1595	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1596	data['RBIds']['Vector'].append(rbId)
1597	dlg.Destroy()
1598	UpdateVectorRB()
1599
1600	def AddResidueRB(event):
1601	AtInfo = data['Residue']['AtInfo']
1602	macro = getMacroFile('rigid body')
1603	if not macro:
1604	return
1605	macStr = macro.readline()
1606	while macStr:
1607	items = macStr.split()
1608	if 'I' == items[0]:
1609	rbId = ran.randint(0,sys.maxsize)
1610	rbName = items[1]
1611	rbTypes = []
1612	rbXYZ = []
1613	rbSeq = []
1614	atNames = []
1615	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1616	for iAtm in range(nAtms):
1617	macStr = macro.readline().split()
1618	atName = macStr[0]
1619	atType = macStr[1]
1620	atNames.append(atName)
1621	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1622	rbTypes.append(atType)
1623	if atType not in AtInfo:
1624	Info = G2elem.GetAtomInfo(atType)
1625	AtInfo[atType] = [Info['Drad'],Info['Color']]
1626	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1627	for iSeq in range(nSeq):
1628	macStr = macro.readline().split()
1629	mSeq = int(macStr[0])
1630	for jSeq in range(mSeq):
1631	macStr = macro.readline().split()
1632	iBeg = int(macStr[0])-1
1633	iFin = int(macStr[1])-1
1634	angle = 0.0
1635	nMove = int(macStr[2])
1636	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1637	rbSeq.append([iBeg,iFin,angle,iMove])
1638	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1639	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1640	'SelSeq':[0,0],'useCount':0}
1641	data['RBIds']['Residue'].append(rbId)
1642	print ('Rigid body '+rbName+' added')
1643	macStr = macro.readline()
1644	macro.close()
1645	UpdateResidueRB()
1646
1647	def ImportResidueRB():
1648	AtInfo = data['Residue']['AtInfo']
1649	text,ext = getTextFile()
1650	if not text:
1651	return
1652	rbId = ran.randint(0,sys.maxsize)
1653	rbTypes = []
1654	rbXYZ = []
1655	atNames = []
1656	txtStr = text.readline()
1657	if 'xyz' in ext:
1658	txtStr = text.readline()
1659	txtStr = text.readline()
1660	elif 'mol2' in ext:
1661	while 'ATOM' not in txtStr:
1662	txtStr = text.readline()
1663	txtStr = text.readline()
1664	elif 'pdb' in ext:
1665	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1666	txtStr = text.readline()
1667	#print txtStr
1668	items = txtStr.split()
1669	while len(items):
1670	if 'txt' in ext:
1671	atName = items[0]
1672	atType = items[1]
1673	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1674	elif 'xyz' in ext:
1675	atType = items[0]
1676	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1677	atName = atType+str(len(rbXYZ))
1678	elif 'mol2' in ext:
1679	atType = items[1]
1680	atName = items[1]+items[0]
1681	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1682	elif 'pdb' in ext:
1683	atType = items[-1]
1684	atName = items[2]
1685	xyz = txtStr[30:55].split()
1686	rbXYZ.append([float(x) for x in xyz])
1687	atNames.append(atName)
1688	rbTypes.append(atType)
1689	if atType not in AtInfo:
1690	Info = G2elem.GetAtomInfo(atType)
1691	AtInfo[atType] = [Info['Drad'],Info['Color']]
1692	txtStr = text.readline()
1693	if 'mol2' in ext and 'BOND' in txtStr:
1694	break
1695	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1696	break
1697	items = txtStr.split()
1698	if len(atNames) < 3:
1699	G2G.G2MessageBox(G2frame,'Not enough atoms in rigid body; must be 3 or more')
1700	else:
1701	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1702	Xxyz = rbXYZ[1]
1703	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1704	Yxyz = rbXYZ[2]
1705	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1706	Mat = G2mth.getRBTransMat(X,Y)
1707	rbXYZ = np.inner(Mat,rbXYZ).T
1708	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1709	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1710	data['RBIds']['Residue'].append(rbId)
1711	print ('Rigid body UNKRB added')
1712	text.close()
1713	UpdateResidueRB(rbId)
1714
1715	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1716	Radii = []
1717	for Atype in atTypes:
1718	Radii.append(AtInfo[Atype][0])
1719	Radii = np.array(Radii)
1720	Neigh = []
1721	Dx = XYZ-XYZ[Orig]
1722	dist = np.sqrt(np.sum(Dx**2,axis=1))
1723	sumR = Radii[Orig]+Radii
1724	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1725	for j in IndB[0]:
1726	if j != Orig and atTypes[j] != 'H':
1727	Neigh.append(atNames[j])
1728	return Neigh
1729
1730	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1731	NeighDict = {}
1732	for iat,xyz in enumerate(atNames):
1733	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1734	return NeighDict
1735
1736	def FindRiding(Orig,Pivot,NeighDict):
1737	riding = [Orig,Pivot]
1738	iAdd = 1
1739	new = True
1740	while new:
1741	newAtms = NeighDict[riding[iAdd]]
1742	for At in newAtms:
1743	new = False
1744	if At not in riding:
1745	riding.append(At)
1746	new = True
1747	iAdd += 1
1748	if iAdd < len(riding):
1749	new = True
1750	return riding[2:]
1751
1752	def OnDefineTorsSeq(event):
1753	global rbId
1754	rbData = data['Residue'][rbId]
1755	if not len(rbData):
1756	return
1757	atNames = rbData['atNames']
1758	AtInfo = data['Residue']['AtInfo']
1759	atTypes = rbData['rbTypes']
1760	XYZ = rbData['rbXYZ']
1761	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1762	TargList = []
1763	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1764	if dlg.ShowModal() == wx.ID_OK:
1765	Orig = dlg.GetSelection()
1766	TargList = neighDict[atNames[Orig]]
1767	dlg.Destroy()
1768	if not len(TargList):
1769	return
1770	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1771	if dlg.ShowModal() == wx.ID_OK:
1772	Piv = atNames.index(TargList[dlg.GetSelection()])
1773	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1774	Riding = []
1775	for atm in riding:
1776	Riding.append(atNames.index(atm))
1777	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1778	dlg.Destroy()
1779	UpdateResidueRB(rbId)
1780
1781	def UpdateVectorRB(Scroll=0):
1782	AtInfo = data['Vector']['AtInfo']
1783	refChoice = {}
1784	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1785	if GSASIIpath.GetConfigValue('debug'):
1786	print ('DBG_wx error: Rigid Body/Status not cleanly deleted after Refine')
1787	return
1788	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1789	def rbNameSizer(rbId,rbData):
1790
1791	def OnRBName(event):
1792	event.Skip()
1793	Obj = event.GetEventObject()
1794	rbData['RBname'] = Obj.GetValue()
1795
1796	def OnDelRB(event):
1797	Obj = event.GetEventObject()
1798	rbId = Indx[Obj.GetId()]
1799	if rbId in data['Vector']:
1800	del data['Vector'][rbId]
1801	data['RBIds']['Vector'].remove(rbId)
1802	rbData['useCount'] -= 1
1803	wx.CallAfter(UpdateVectorRB)
1804
1805	def OnPlotRB(event):
1806	Obj = event.GetEventObject()
1807	Obj.SetValue(False)
1808	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1809
1810	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1811	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1812	0,wx.ALIGN_CENTER_VERTICAL)
1813	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1814	Indx[RBname.GetId()] = rbId
1815	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1816	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1817	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1818	nameSizer.Add((5,0),)
1819	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1820	Indx[plotRB.GetId()] = rbId
1821	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1822	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1823	nameSizer.Add((5,0),)
1824	if not rbData['useCount']:
1825	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1826	Indx[delRB.GetId()] = rbId
1827	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1828	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1829	return nameSizer
1830
1831	def rbRefAtmSizer(rbId,rbData):
1832
1833	def OnRefSel(event):
1834	Obj = event.GetEventObject()
1835	iref = Indx[Obj.GetId()]
1836	sel = Obj.GetValue()
1837	rbData['rbRef'][iref] = atNames.index(sel)
1838	FillRefChoice(rbId,rbData)
1839
1840	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1841	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1842	rbRef = rbData.get('rbRef',[0,1,2,False])
1843	rbData['rbRef'] = rbRef
1844	if rbData['useCount']:
1845	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1846	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1847	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1848	else:
1849	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1850	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1851	for i in range(3):
1852	choices = [atNames[j] for j in refChoice[rbId][i]]
1853	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1854	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1855	refSel.SetValue(atNames[rbRef[i]])
1856	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1857	Indx[refSel.GetId()] = i
1858	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1859	return refAtmSizer
1860
1861	def rbVectMag(rbId,imag,rbData):
1862
1863	def OnRBVectorMag(event):
1864	event.Skip()
1865	Obj = event.GetEventObject()
1866	rbId,imag = Indx[Obj.GetId()]
1867	try:
1868	val = float(Obj.GetValue())
1869	if val <= 0.:
1870	raise ValueError
1871	rbData['VectMag'][imag] = val
1872	except ValueError:
1873	pass
1874	Obj.SetValue('%8.4f'%(val))
1875	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1876	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1877
1878	def OnRBVectorRef(event):
1879	Obj = event.GetEventObject()
1880	rbId,imag = Indx[Obj.GetId()]
1881	rbData['VectRef'][imag] = Obj.GetValue()
1882
1883	magSizer = wx.BoxSizer(wx.HORIZONTAL)
1884	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1885	0,wx.ALIGN_CENTER_VERTICAL)
1886	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1887	Indx[magValue.GetId()] = [rbId,imag]
1888	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1889	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1890	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1891	magSizer.Add((5,0),)
1892	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1893	magref.SetValue(rbData['VectRef'][imag])
1894	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1895	Indx[magref.GetId()] = [rbId,imag]
1896	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1897	return magSizer
1898
1899	def rbVectors(rbId,imag,mag,XYZ,rbData):
1900
1901	def TypeSelect(event):
1902	AtInfo = data['Vector']['AtInfo']
1903	r,c = event.GetRow(),event.GetCol()
1904	if vecGrid.GetColLabelValue(c) == 'Type':
1905	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1906	if PE.ShowModal() == wx.ID_OK:
1907	if PE.Elem != 'None':
1908	El = PE.Elem.strip().lower().capitalize()
1909	if El not in AtInfo:
1910	Info = G2elem.GetAtomInfo(El)
1911	AtInfo[El] = [Info['Drad'],Info['Color']]
1912	rbData['rbTypes'][r] = El
1913	vecGrid.SetCellValue(r,c,El)
1914	PE.Destroy()
1915	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1916
1917	def ChangeCell(event):
1918	r,c = event.GetRow(),event.GetCol()
1919	if r >= 0 and (0 <= c < 3):
1920	try:
1921	val = float(vecGrid.GetCellValue(r,c))
1922	rbData['rbVect'][imag][r][c] = val
1923	except ValueError:
1924	pass
1925	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1926	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1927
1928	vecSizer = wx.BoxSizer()
1929	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1930	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1931	table = []
1932	rowLabels = []
1933	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1934	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1935	rowLabels.append(str(ivec))
1936	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1937	vecGrid = G2G.GSGrid(VectorRBDisplay)
1938	vecGrid.SetTable(vecTable, True)
1939	if 'phoenix' in wx.version():
1940	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
1941	else:
1942	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1943	if not imag:
1944	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1945	attr = wx.grid.GridCellAttr()
1946	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1947	for c in range(3):
1948	vecGrid.SetColAttr(c, attr)
1949	for row in range(vecTable.GetNumberRows()):
1950	if imag:
1951	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1952	for col in [4,5,6]:
1953	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1954	# vecGrid.SetScrollRate(0,0)
1955	vecGrid.AutoSizeColumns(False)
1956	vecSizer.Add(vecGrid)
1957	return vecSizer
1958
1959	def FillRefChoice(rbId,rbData):
1960	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1961
1962	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1963	for i in range(3):
1964	choiceIds.remove(rbRef[i])
1965	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1966	for i in range(3):
1967	refChoice[rbId][i].append(rbRef[i])
1968	refChoice[rbId][i].sort()
1969
1970	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
1971	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1972	for rbId in data['RBIds']['Vector']:
1973	if rbId != 'AtInfo':
1974	rbData = data['Vector'][rbId]
1975	FillRefChoice(rbId,rbData)
1976	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1977	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1978	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1979	for imag,mag in enumerate(rbData['VectMag']):
1980	XYZ += mag*rbData['rbVect'][imag]
1981	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1982	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1983	VectorRBSizer.Add((5,5),0)
1984	data['Vector'][rbId]['rbXYZ'] = XYZ
1985	VectorRBSizer.Layout()
1986	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1987	Size = VectorRBSizer.GetMinSize()
1988	Size[0] += 40
1989	Size[1] = max(Size[1],450) + 20
1990	VectorRBDisplay.SetSize(Size)
1991	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1992	VectorRB.Scroll(0,Scroll)
1993
1994	def UpdateResidueRB(rbId=0):
1995	AtInfo = data['Residue']['AtInfo']
1996	refChoice = {}
1997	RefObjs = []
1998
1999	def rbNameSizer(rbId,rbData):
2000
2001	def OnRBName(event):
2002	Obj = event.GetEventObject()
2003	rbData['RBname'] = Obj.GetValue()
2004	wx.CallAfter(UpdateResidueRB,rbId)
2005
2006	def OnDelRB(event):
2007	Obj = event.GetEventObject()
2008	rbId = Indx[Obj.GetId()]
2009	if rbId in data['Residue']:
2010	del data['Residue'][rbId]
2011	data['RBIds']['Residue'].remove(rbId)
2012	wx.CallAfter(UpdateResidueRB)
2013
2014	def OnStripH(event):
2015	Obj = event.GetEventObject()
2016	rbId = Indx[Obj.GetId()]
2017	if rbId in data['Residue']:
2018	newNames = []
2019	newTypes = []
2020	newXYZ = []
2021	for i,atype in enumerate(rbData['rbTypes']):
2022	if atype != 'H':
2023	newNames.append(rbData['atNames'][i])
2024	newTypes.append(rbData['rbTypes'][i])
2025	newXYZ.append(rbData['rbXYZ'][i])
2026	rbData['atNames'] = newNames
2027	rbData['rbTypes'] = newTypes
2028	rbData['rbXYZ'] = newXYZ
2029	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2030	wx.CallAfter(UpdateResidueRB,rbId)
2031
2032	def OnPlotRB(event):
2033	Obj = event.GetEventObject()
2034	Obj.SetValue(False)
2035	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2036
2037	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
2038	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
2039	0,wx.ALIGN_CENTER_VERTICAL)
2040	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
2041	Indx[RBname.GetId()] = rbId
2042	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
2043	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
2044	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
2045	nameSizer.Add((5,0),)
2046	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
2047	Indx[plotRB.GetId()] = rbId
2048	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
2049	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
2050	nameSizer.Add((5,0),)
2051	if not rbData['useCount']:
2052	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
2053	Indx[delRB.GetId()] = rbId
2054	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
2055	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
2056	if 'H' in rbData['rbTypes']:
2057	stripH = wx.CheckBox(ResidueRBDisplay,-1,'Strip H-atoms?')
2058	Indx[stripH.GetId()] = rbId
2059	stripH.Bind(wx.EVT_CHECKBOX,OnStripH)
2060	nameSizer.Add(stripH,0,wx.ALIGN_CENTER_VERTICAL)
2061	return nameSizer
2062
2063	def rbResidues(rbId,rbData):
2064
2065	def TypeSelect(event):
2066	AtInfo = data['Residue']['AtInfo']
2067	r,c = event.GetRow(),event.GetCol()
2068	if vecGrid.GetColLabelValue(c) == 'Type':
2069	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
2070	if PE.ShowModal() == wx.ID_OK:
2071	if PE.Elem != 'None':
2072	El = PE.Elem.strip().lower().capitalize()
2073	if El not in AtInfo:
2074	Info = G2elem.GetAtomInfo(El)
2075	AtInfo[El] = [Info['Drad']['Color']]
2076	rbData['rbTypes'][r] = El
2077	vecGrid.SetCellValue(r,c,El)
2078	PE.Destroy()
2079
2080	def ChangeCell(event):
2081	r,c = event.GetRow(),event.GetCol()
2082	if r >= 0 and (0 <= c < 3):
2083	try:
2084	val = float(vecGrid.GetCellValue(r,c))
2085	rbData['rbXYZ'][r][c] = val
2086	except ValueError:
2087	pass
2088
2089	def RowSelect(event):
2090	r,c = event.GetRow(),event.GetCol()
2091	if c < 0: #only row clicks
2092	for vecgrid in resList:
2093	vecgrid.ClearSelection()
2094	vecGrid.SelectRow(r,True)
2095
2096	def OnRefSel(event):
2097
2098	Obj = event.GetEventObject()
2099	iref,res,jref = Indx[Obj.GetId()]
2100	sel = Obj.GetValue()
2101	ind = atNames.index(sel)
2102	if rbData['rbTypes'][ind] == 'H':
2103	G2G.G2MessageBox(G2frame,'You should not select an H-atom for rigid body orientation')
2104	rbData['rbRef'][iref] = ind
2105	FillRefChoice(rbId,rbData)
2106	for i,ref in enumerate(RefObjs[jref]):
2107	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
2108	ref.SetValue(atNames[rbData['rbRef'][i]])
2109	rbXYZ = rbData['rbXYZ']
2110	if not iref: #origin change
2111	rbXYZ -= rbXYZ[ind]
2112	#TODO - transform all atom XYZ by axis choices
2113	Xxyz = rbXYZ[rbData['rbRef'][1]]
2114	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
2115	Yxyz = rbXYZ[rbData['rbRef'][2]]
2116	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
2117	Mat = G2mth.getRBTransMat(X,Y)
2118	rbXYZ = np.inner(Mat,rbXYZ).T
2119	rbData['rbXYZ'] = rbXYZ
2120	res.ClearSelection()
2121	resTable = res.GetTable()
2122	for r in range(res.GetNumberRows()):
2123	row = resTable.GetRowValues(r)
2124	row[2:4] = rbXYZ[r]
2125	resTable.SetRowValues(r,row)
2126	res.ForceRefresh()
2127	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2128
2129	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
2130	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
2131	table = []
2132	rowLabels = []
2133	for ivec,xyz in enumerate(rbData['rbXYZ']):
2134	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
2135	rowLabels.append(str(ivec))
2136	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2137	vecGrid = G2G.GSGrid(ResidueRBDisplay)
2138	Indx[vecGrid.GetId()] = rbId
2139	resList.append(vecGrid)
2140	vecGrid.SetTable(vecTable, True)
2141	if 'phoenix' in wx.version():
2142	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
2143	else:
2144	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
2145	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
2146	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
2147	attr = wx.grid.GridCellAttr()
2148	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
2149	for c in range(3):
2150	vecGrid.SetColAttr(c, attr)
2151	for row in range(vecTable.GetNumberRows()):
2152	for col in range(5):
2153	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
2154	vecGrid.AutoSizeColumns(False)
2155	vecSizer = wx.BoxSizer()
2156	vecSizer.Add(vecGrid)
2157
2158	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
2159	atNames = rbData['atNames']
2160	rbRef = rbData['rbRef']
2161	if rbData['rbRef'][3] or rbData['useCount']:
2162	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2163	'Orientation reference non-H atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
2164	atNames[rbRef[1]],atNames[rbRef[2]])),0)
2165	else:
2166	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2167	'Orientation reference non-H atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
2168	refObj = [0,0,0]
2169	for i in range(3):
2170	choices = [atNames[j] for j in refChoice[rbId][i]]
2171	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
2172	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2173	refSel.SetValue(atNames[rbRef[i]])
2174	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
2175	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
2176	refObj[i] = refSel
2177	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
2178	RefObjs.append(refObj)
2179
2180	mainSizer = wx.BoxSizer(wx.VERTICAL)
2181	mainSizer.Add(refAtmSizer)
2182	mainSizer.Add(vecSizer)
2183	return mainSizer
2184
2185	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
2186
2187	def ChangeAngle(event):
2188	event.Skip()
2189	Obj = event.GetEventObject()
2190	rbId,Seq = Indx[Obj.GetId()][:2]
2191	val = Seq[2]
2192	try:
2193	val = float(Obj.GetValue())
2194	Seq[2] = val
2195	except ValueError:
2196	pass
2197	Obj.SetValue('%8.2f'%(val))
2198	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
2199
2200	def OnRadBtn(event):
2201	Obj = event.GetEventObject()
2202	Seq,iSeq,angId = Indx[Obj.GetId()]
2203	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
2204	angSlide.SetValue(int(100*Seq[2]))
2205
2206	def OnDelBtn(event):
2207	Obj = event.GetEventObject()
2208	rbId,Seq = Indx[Obj.GetId()]
2209	data['Residue'][rbId]['rbSeq'].remove(Seq)
2210	wx.CallAfter(UpdateResidueRB,rbId)
2211
2212	seqSizer = wx.FlexGridSizer(0,5,2,2)
2213	seqSizer.AddGrowableCol(3,0)
2214	iBeg,iFin,angle,iMove = Seq
2215	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2216	if not iSeq:
2217	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2218	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2219	else:
2220	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2221	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2222	seqSizer.Add(radBt)
2223	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2224	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2225	seqSizer.Add(delBt)
2226	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2227	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2228	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2229	Indx[delBt.GetId()] = [rbId,Seq]
2230	Indx[ang.GetId()] = [rbId,Seq,ang]
2231	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2232	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2233	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2234	atms = ''
2235	for i in iMove:
2236	atms += ' %s,'%(atNames[i])
2237	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2238	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2239	return seqSizer
2240
2241	def SlideSizer():
2242
2243	def OnSlider(event):
2244	Obj = event.GetEventObject()
2245	rbData = Indx[Obj.GetId()]
2246	iSeq,angId = rbData['SelSeq']
2247	val = float(Obj.GetValue())/100.
2248	rbData['rbSeq'][iSeq][2] = val
2249	Indx[angId][2].SetValue('%8.2f'%(val))
2250	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2251
2252	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2253	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2254	iSeq,angId = rbData['SelSeq']
2255	angSlide = wx.Slider(ResidueRBDisplay,-1,
2256	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2257	style=wx.SL_HORIZONTAL)
2258	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2259	Indx[angSlide.GetId()] = rbData
2260	slideSizer.Add(angSlide,0)
2261	return slideSizer,angSlide
2262
2263	def FillRefChoice(rbId,rbData):
2264	choiceIds = [i for i in range(len(rbData['atNames']))]
2265	for seq in rbData['rbSeq']:
2266	for i in seq[3]:
2267	try:
2268	choiceIds.remove(i)
2269	except ValueError:
2270	pass
2271	rbRef = rbData['rbRef']
2272	for i in range(3):
2273	try:
2274	choiceIds.remove(rbRef[i])
2275	except ValueError:
2276	pass
2277	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2278	for i in range(3):
2279	refChoice[rbId][i].append(rbRef[i])
2280	refChoice[rbId][i].sort()
2281
2282	def OnSelect(event):
2283	rbname = rbchoice[select.GetSelection()]
2284	rbId = RBnames[rbname]
2285	wx.CallLater(100,UpdateResidueRB,rbId)
2286
2287	GS = ResidueRBDisplay.GetSizer()
2288	if GS:
2289	try: #get around a c++ error in wx 4.0; doing is again seems to be OK
2290	GS.Clear(True)
2291	except:
2292	GS.Clear(True)
2293
2294	RBnames = {}
2295	for rbid in data['RBIds']['Residue']:
2296	RBnames.update({data['Residue'][rbid]['RBname']:rbid,})
2297	if not RBnames:
2298	return
2299	rbchoice = list(RBnames.keys())
2300	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2301	if len(RBnames) > 1:
2302	selSizer = wx.BoxSizer(wx.HORIZONTAL)
2303	selSizer.Add(wx.StaticText(ResidueRBDisplay,label=' Select residue to view:'),0)
2304	rbchoice.sort()
2305	select = wx.ComboBox(ResidueRBDisplay,choices=rbchoice)
2306	select.Bind(wx.EVT_COMBOBOX,OnSelect)
2307	selSizer.Add(select,0)
2308	ResidueRBSizer.Add(selSizer,0)
2309	if not rbId:
2310	rbId = RBnames[rbchoice[0]]
2311	rbData = data['Residue'][rbId]
2312	FillRefChoice(rbId,rbData)
2313	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2314	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2315	ResidueRBSizer.Add((5,5),0)
2316	if rbData['rbSeq']:
2317	slideSizer,angSlide = SlideSizer()
2318	if len(rbData['rbSeq']):
2319	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2320	'Sel Del Bond Angle Riding atoms'),
2321	0,wx.ALIGN_CENTER_VERTICAL)
2322	for iSeq,Seq in enumerate(rbData['rbSeq']):
2323	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2324	if rbData['rbSeq']:
2325	ResidueRBSizer.Add(slideSizer,)
2326
2327	ResidueRBSizer.Add((5,25),)
2328	ResidueRBSizer.Layout()
2329	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2330	ResidueRBDisplay.SetAutoLayout(True)
2331	Size = ResidueRBSizer.GetMinSize()
2332	ResidueRBDisplay.SetSize(Size)
2333	ResidueRBDisplay.Show()
2334
2335	def SetStatusLine(text):
2336	G2frame.GetStatusBar().SetStatusText(text,1)
2337
2338	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2339	SetStatusLine('')
2340	UpdateVectorRB()
2341	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2342	wx.CallAfter(OnPageChanged,None)

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