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source: trunk/GSASIIconstrGUI.py @ 4250

Last change on this file since 4250 was 4041, checked in by vondreele, 6 years ago
fix issues with rigid body GUI controls - mostly proper assignment of rbId
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 104.2 KB

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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2019-06-26 16:12:23 +0000 (Wed, 26 Jun 2019) $
5	# $Author: svnjenkins $
6	# $Revision: 4041 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 4041 2019-06-26 16:12:23Z svnjenkins $
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: 4041 $")
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 'MX' in name or 'MY' in name or 'MZ' in name:
153	namelist = ['MXcos','MYcos','MZcos','MXsin','MYsin','MZsin']
154	elif 'mV' in name:
155	namelist = ['mV0','mV1','mV2']
156	elif 'RB' in name:
157	rbfx = 'RB'+items[2][2]
158	if 'T' in name and 'Tr' not in name:
159	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
160	if 'L' in name:
161	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
162	if 'S' in name:
163	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
164	if 'U' in name:
165	namelist = [rbfx+'U',]
166
167	for item in nameList:
168	keys = item.split(':')
169	#if keys[0] not in phlist:
170	# phlist.append(keys[0])
171	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
172	keys[1] = '*'
173	mitem = ':'.join(keys)
174	if mitem == name: continue
175	if mitem not in outList: outList.append(mitem)
176	elif keys[2] in namelist and item != name:
177	outList.append(item)
178	return outList
179
180	def SelectVarbs(page,FrstVarb,varList,legend,constType):
181	'''Select variables used in constraints after one variable has
182	been selected. This routine determines the appropriate variables to be
183	used based on the one that has been selected and asks for more to be added.
184
185	It then creates the constraint and adds it to the constraints list.
186
187	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
188	OnAddHold)
189
190	:param list page: defines calling page -- type of variables to be used
191	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
192	:param list varList: list of other appropriate variables to select from
193	:param str legend: header for selection dialog
194	:param str constType: type of constraint to be generated
195	:returns: a constraint, as defined in
196	:ref:`GSASIIobj <Constraint_definitions_table>`
197	'''
198	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
199	meaning = G2obj.getDescr(FrstVarb.name)
200	if not meaning:
201	meaning = "(no definition found!)"
202	l = str(FrstVarb).split(':')
203	# make lists of phases & histograms to iterate over
204	phaselist = [l[0]]
205	if l[0]:
206	phaselbl = ['phase #'+l[0]]
207	if len(Phases) > 1:
208	phaselist += ['all']
209	phaselbl += ['all phases']
210	else:
211	phaselbl = ['']
212	histlist = [l[1]]
213	if l[1] == '*':
214	pass
215	elif l[1]:
216	histlbl = ['histogram #'+l[1]]
217	if len(Histograms) > 1:
218	histlist += ['all']
219	histlbl += ['all histograms']
220	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
221	i = 0
222	for hist in Histograms:
223	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
224	if i > 1:
225	histlist += ['all='+typ]
226	histlbl += ['all '+typ+' histograms']
227	else:
228	histlbl = ['']
229	# make a list of equivalent parameter names
230	nameList = [FrstVarb.name]
231	for var in varList:
232	nam = var.split(":")[2]
233	if nam not in nameList: nameList += [nam]
234	# add "wild-card" names to the list of variables
235	if l[1] == '*':
236	pass
237	elif page[1] == 'phs':
238	if 'RB' in FrstVarb.name:
239	pass
240	elif FrstVarb.atom is None:
241	for nam in nameList:
242	for ph,plbl in zip(phaselist,phaselbl):
243	if plbl: plbl = 'For ' + plbl
244	var = ph+"::"+nam
245	if var == str(FrstVarb) or var in varList: continue
246	varList += [var]
247	choices.append([var,plbl,meaning])
248	else:
249	for nam in nameList:
250	for ph,plbl in zip(phaselist,phaselbl):
251	if plbl: plbl = ' in ' + plbl
252	for atype in ['']+TypeList:
253	if atype:
254	albl = "For "+atype+" atoms"
255	akey = "all="+atype
256	else:
257	albl = "For all atoms"
258	akey = "all"
259	var = ph+"::"+nam+":"+akey
260	if var == str(FrstVarb) or var in varList: continue
261	varList += [var]
262	choices.append([var,albl+plbl,meaning])
263	elif page[1] == 'hap':
264	if FrstVarb.name == "Scale":
265	meaning = "Phase fraction"
266	for nam in nameList:
267	for ph,plbl in zip(phaselist,phaselbl):
268	if plbl: plbl = 'For ' + plbl
269	for hst,hlbl in zip(histlist,histlbl):
270	if hlbl:
271	if plbl:
272	hlbl = ' in ' + hlbl
273	else:
274	hlbl = 'For ' + hlbl
275	var = ph+":"+hst+":"+nam
276	if var == str(FrstVarb) or var in varList: continue
277	varList += [var]
278	choices.append([var,plbl+hlbl,meaning])
279	elif page[1] == 'hst':
280	if FrstVarb.name == "Scale":
281	meaning = "Scale factor"
282	for nam in nameList:
283	for hst,hlbl in zip(histlist,histlbl):
284	if hlbl:
285	hlbl = 'For ' + hlbl
286	var = ":"+hst+":"+nam
287	if var == str(FrstVarb) or var in varList: continue
288	varList += [var]
289	choices.append([var,hlbl,meaning])
290	elif page[1] == 'glb' or page[1] == 'sym':
291	pass
292	else:
293	raise Exception('Unknown constraint page '+ page[1])
294	if len(choices):
295	l1 = l2 = 1
296	for i1,i2,i3 in choices:
297	l1 = max(l1,len(i1))
298	l2 = max(l2,len(i2))
299	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
300	atchoices = [fmt.format(*i1) for i1 in choices] # reformat list as str with columns
301	dlg = G2G.G2MultiChoiceDialog(
302	G2frame,legend,
303	'Constrain '+str(FrstVarb)+' with...',atchoices,
304	toggle=False,size=(625,400),monoFont=True)
305	dlg.CenterOnParent()
306	res = dlg.ShowModal()
307	Selections = dlg.GetSelections()[:]
308	dlg.Destroy()
309	if res != wx.ID_OK: return []
310	if len(Selections) == 0:
311	dlg = wx.MessageDialog(
312	G2frame,
313	'No variables were selected to include with '+str(FrstVarb),
314	'No variables')
315	dlg.CenterOnParent()
316	dlg.ShowModal()
317	dlg.Destroy()
318	return []
319	else:
320	dlg = wx.MessageDialog(
321	G2frame,
322	'There are no appropriate variables to include with '+str(FrstVarb),
323	'No variables')
324	dlg.CenterOnParent()
325	dlg.ShowModal()
326	dlg.Destroy()
327	return []
328	# now process the variables provided by the user
329	varbs = [str(FrstVarb),] # list of selected variables
330	for sel in Selections:
331	var = varList[sel]
332	# phase(s) included
333	l = var.split(':')
334	if l[0] == "all":
335	phlist = [str(Phases[phase]['pId']) for phase in Phases]
336	else:
337	phlist = [l[0]]
338	# histogram(s) included
339	if l[1] == "all":
340	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
341	elif '=' in l[1]:
342	htyp = l[1].split('=')[1]
343	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
344	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
345	else:
346	hstlist = [l[1]]
347	if len(l) == 3:
348	for ph in phlist:
349	for hst in hstlist:
350	var = ph + ":" + hst + ":" + l[2]
351	if var in varbs: continue
352	varbs.append(var)
353	else: # constraints with atoms or rigid bodies
354	if len(l) == 5: # rigid body parameter
355	var = ':'.join(l)
356	if var in varbs: continue
357	varbs.append(var)
358	elif l[3] == "all":
359	for ph in phlist:
360	key = G2obj.LookupPhaseName(ph)[0]
361	for hst in hstlist: # should be blank
362	for iatm,at in enumerate(Phases[key]['Atoms']):
363	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
364	if var in varbs: continue
365	varbs.append(var)
366	elif '=' in l[3]:
367	for ph in phlist:
368	key = G2obj.LookupPhaseName(ph)[0]
369	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
370	for hst in hstlist: # should be blank
371	atyp = l[3].split('=')[1]
372	for iatm,at in enumerate(Phases[key]['Atoms']):
373	if at[ct] != atyp: continue
374	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
375	if var in varbs: continue
376	varbs.append(var)
377	else:
378	for ph in phlist:
379	key = G2obj.LookupPhaseName(ph)[0]
380	for hst in hstlist: # should be blank
381	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
382	if var in varbs: continue
383	varbs.append(var)
384	if len(varbs) >= 1 or 'constraint' in constType:
385	constr = [[1.0,FrstVarb]]
386	for item in varbs[1:]:
387	constr += [[1.0,G2obj.G2VarObj(item)]]
388	if 'equivalence' in constType:
389	return [constr+[None,None,'e']]
390	elif 'function' in constType:
391	return [constr+[None,False,'f']]
392	elif 'constraint' in constType:
393	return [constr+[1.0,None,'c']]
394	else:
395	raise Exception('Unknown constraint type: '+str(constType))
396	else:
397	dlg = wx.MessageDialog(
398	G2frame,
399	'There are no selected variables to include with '+str(FrstVarb),
400	'No variables')
401	dlg.CenterOnParent()
402	dlg.ShowModal()
403	dlg.Destroy()
404	return []
405
406	def ConstraintsLoad(data,newcons=[]):
407	'''Load all constraints. Constraints based on symmetry (etc.)
408	are generated by running :func:`GSASIIstrIO.GetPhaseData`.
409	'''
410	G2mv.InitVars()
411	#Find all constraints
412	constraintSet = []
413	for key in data:
414	if key.startswith('_'): continue
415	constraintSet += data[key]
416	if newcons:
417	constraintSet = constraintSet + newcons
418	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(constraintSet)
419	# generate symmetry constraints to check for conflicts
420	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
421	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
422	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
423	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
424	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
425	Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
426	return constDictList,phaseDict,fixedList
427
428	def ConstraintsCheck(data,newcons=[]):
429	'''Load constraints & check them for errors. Since error checking
430	can cause changes in constraints in case of repairable conflicts
431	between equivalences, reload the constraints again after the check.
432	This could probably be done more effectively, but only reloading when
433	needed, but the reload should be quick.
434	'''
435	constDictList,phaseDict,fixedList = ConstraintsLoad(data,newcons)
436	msg = G2mv.EvaluateMultipliers(constDictList,phaseDict)
437	if msg:
438	return 'Unable to interpret multiplier(s): '+msg,''
439	res = G2mv.CheckConstraints('',constDictList,fixedList)
440	# reload constraints in case any were merged in MoveConfEquiv
441	ConstraintsLoad(data,newcons)
442	return res
443
444	def CheckAddedConstraint(newcons):
445	'''Check a new constraint that has just been input.
446	If there is an error display a message and discard the last entry
447
448	Since the varylist is not available, no warning messages
449	should be generated here
450
451	:returns: True if constraint should be added
452	'''
453
454	errmsg,warnmsg = ConstraintsCheck(data,newcons)
455	if errmsg:
456	G2frame.ErrorDialog('Constraint Error',
457	'Error with newly added constraint:\n'+errmsg+
458	'\nIgnoring newly added constraint',parent=G2frame)
459	# reset error status
460	errmsg,warnmsg = ConstraintsCheck(data)
461	if errmsg:
462	print (errmsg)
463	print (G2mv.VarRemapShow([],True))
464	return False
465	elif warnmsg:
466	print ('Unexpected contraint warning:\n'+warnmsg)
467	return True
468
469	def CheckChangedConstraint():
470	'''Check all constraints after an edit has been made.
471	If there is an error display a message and reject the change.
472
473	Since the varylist is not available, no warning messages
474	should be generated.
475
476	:returns: True if the edit should be retained
477	'''
478	errmsg,warnmsg = ConstraintsCheck(data)
479	if errmsg:
480	G2frame.ErrorDialog('Constraint Error',
481	'Error after editing constraint:\n'+errmsg+
482	'\nDiscarding last constraint edit',parent=G2frame)
483	# reset error status
484	errmsg,warnmsg = ConstraintsCheck(data)
485	if errmsg:
486	print (errmsg)
487	print (G2mv.VarRemapShow([],True))
488	return False
489	elif warnmsg:
490	print ('Unexpected contraint warning:\n'+warnmsg)
491	return True
492
493	def PageSelection(page):
494	'Decode page reference'
495	if page[1] == "phs":
496	vartype = "phase"
497	varList = G2obj.removeNonRefined(phaseList) # remove any non-refinable prms from list
498	constrDictEnt = 'Phase'
499	elif page[1] == "hap":
500	vartype = "Histogram*Phase"
501	varList = G2obj.removeNonRefined(hapList) # remove any non-refinable prms from list
502	constrDictEnt = 'HAP'
503	elif page[1] == "hst":
504	vartype = "Histogram"
505	varList = G2obj.removeNonRefined(histList) # remove any non-refinable prms from list
506	constrDictEnt = 'Hist'
507	elif page[1] == "glb":
508	vartype = "Global"
509	varList = G2obj.removeNonRefined(globalList) # remove any non-refinable prms from list
510
511	constrDictEnt = 'Global'
512	elif page[1] == "sym":
513	return None,None,None
514	else:
515	raise Exception('Should not happen!')
516	return vartype,varList,constrDictEnt
517
518	def OnAddHold(event):
519	'''Create a new Hold constraint
520
521	Hold constraints allows the user to select one variable (the list of available
522	variables depends on which tab is currently active).
523	'''
524	page = G2frame.Page
525	vartype,varList,constrDictEnt = PageSelection(page)
526	if vartype is None: return
527	varList = G2obj.SortVariables(varList)
528	title1 = "Hold "+vartype+" variable"
529	if not varList:
530	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
531	parent=G2frame)
532	return
533	l2 = l1 = 1
534	for i in varList:
535	l1 = max(l1,len(i))
536	loc,desc = G2obj.VarDescr(i)
537	l2 = max(l2,len(loc))
538	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
539	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
540	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
541	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
542	dlg = G2G.G2MultiChoiceDialog(G2frame,
543	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
544	dlg.CenterOnParent()
545	if dlg.ShowModal() == wx.ID_OK:
546	for sel in dlg.GetSelections():
547	Varb = varList[sel]
548	VarObj = G2obj.G2VarObj(Varb)
549	newcons = [[[0.0,VarObj],None,None,'h']]
550	if CheckAddedConstraint(newcons):
551	data[constrDictEnt] += newcons
552	dlg.Destroy()
553	wx.CallAfter(OnPageChanged,None)
554
555	def OnAddEquivalence(event):
556	'''add an Equivalence constraint'''
557	page = G2frame.Page
558	vartype,varList,constrDictEnt = PageSelection(page)
559	if vartype is None: return
560	title1 = "Create equivalence constraint between "+vartype+" variables"
561	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
562	if not varList:
563	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
564	parent=G2frame)
565	return
566	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
567	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
568
569	def OnAddAtomEquiv(event):
570	''' Add equivalences between all parameters on atoms '''
571	page = G2frame.Page
572	vartype,varList,constrDictEnt = PageSelection(page)
573	if vartype is None: return
574	title1 = "Setup equivalent atom variables"
575	title2 = "Select additional atoms(s) to be equivalent with "
576	if not varList:
577	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
578	parent=G2frame)
579	return
580	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
581	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
582
583	def OnAddRiding(event):
584	''' Add riding equivalences between all parameters on atoms '''
585	page = G2frame.Page
586	vartype,varList,constrDictEnt = PageSelection(page)
587	if vartype is None: return
588	title1 = "Setup riding atoms "
589	title2 = "Select additional atoms(s) to ride on "
590	if not varList:
591	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
592	parent=G2frame)
593	return
594	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
595	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
596
597	def OnAddFunction(event):
598	'''add a Function (new variable) constraint'''
599	page = G2frame.Page
600	vartype,varList,constrDictEnt = PageSelection(page)
601	if vartype is None: return
602	title1 = "Setup new variable based on "+vartype+" variables"
603	title2 = "Include additional "+vartype+" variable(s) to be included with "
604	if not varList:
605	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
606	parent=G2frame)
607	return
608	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
609	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
610
611	def OnAddConstraint(event):
612	'''add a constraint equation to the constraints list'''
613	page = G2frame.Page
614	vartype,varList,constrDictEnt = PageSelection(page)
615	if vartype is None: return
616	title1 = "Creating constraint on "+vartype+" variables"
617	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
618	if not varList:
619	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
620	parent=G2frame)
621	return
622	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
623	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
624
625	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
626	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
627	and OnAddConstraint. Then create and check the constraint.
628	'''
629	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
630	if constType == 'equivalence':
631	omitVars = G2mv.GetDependentVars()
632	else:
633	omitVars = []
634	varList = G2obj.SortVariables([i for i in varList if i not in omitVars])
635	l2 = l1 = 1
636	for i in varList:
637	l1 = max(l1,len(i))
638	loc,desc = G2obj.VarDescr(i)
639	l2 = max(l2,len(loc))
640	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
641	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
642	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
643	title1,varListlbl,monoFont=True,size=(625,400))
644	dlg.CenterOnParent()
645	if dlg.ShowModal() == wx.ID_OK:
646	if constType == 'equivalence':
647	omitVars = G2mv.GetDependentVars() + G2mv.GetIndependentVars()
648	sel = dlg.GetSelection()
649	FrstVarb = varList[sel]
650	VarObj = G2obj.G2VarObj(FrstVarb)
651	moreVarb = G2obj.SortVariables(FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
652	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
653	if len(newcons) > 0:
654	if CheckAddedConstraint(newcons):
655	data[constrDictEnt] += newcons
656	dlg.Destroy()
657	wx.CallAfter(OnPageChanged,None)
658
659	def FindNeighbors(phase,FrstName,AtNames):
660	General = phase['General']
661	cx,ct,cs,cia = General['AtomPtrs']
662	Atoms = phase['Atoms']
663	atNames = [atom[ct-1] for atom in Atoms]
664	Cell = General['Cell'][1:7]
665	Amat,Bmat = G2lat.cell2AB(Cell)
666	atTypes = General['AtomTypes']
667	Radii = np.array(General['BondRadii'])
668	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
669	Orig = atNames.index(FrstName.split()[1])
670	OType = Atoms[Orig][ct]
671	XYZ = G2mth.getAtomXYZ(Atoms,cx)
672	Neigh = []
673	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
674	dist = np.sqrt(np.sum(Dx**2,axis=1))
675	sumR = AtInfo[OType]+0.5 #H-atoms only!
676	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
677	for j in IndB[0]:
678	if j != Orig:
679	Neigh.append(AtNames[j])
680	return Neigh
681
682	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
683	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
684	check the constraints. Riding for H atoms only.
685	'''
686	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
687	for item in varList:
688	atName = G2obj.VarDescr(item)[0]
689	if atName in Atoms:
690	Atoms[atName].append(item)
691	AtNames = list(Atoms.keys())
692	AtNames.sort()
693	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
694	title1,AtNames,monoFont=True,size=(625,400))
695	dlg.CenterOnParent()
696	FrstAtom = ''
697	if dlg.ShowModal() == wx.ID_OK:
698	sel = dlg.GetSelection()
699	FrstAtom = AtNames[sel]
700	if 'riding' in constType:
701	phaseName = (FrstAtom.split(' in ')[1]).strip()
702	phase = Phases[phaseName]
703	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
704	else:
705	AtNames.remove(FrstAtom)
706	dlg.Destroy()
707	if FrstAtom == '':
708	print ('no atom selected')
709	return
710	dlg = G2G.G2MultiChoiceDialog(
711	G2frame,title2+FrstAtom,
712	'Constrain '+str(FrstAtom)+' with...',AtNames,
713	toggle=False,size=(625,400),monoFont=True)
714	if dlg.ShowModal() == wx.ID_OK:
715	Selections = dlg.GetSelections()[:]
716	else:
717	print ('no target atom selected')
718	dlg.Destroy()
719	return
720	dlg.Destroy()
721	for name in Atoms[FrstAtom]:
722	newcons = []
723	constr = []
724	if 'riding' in constType:
725	if 'AUiso' in name:
726	constr = [[1.0,G2obj.G2VarObj(name)]]
727	elif 'AU11' in name:
728	pass
729	elif 'AU' not in name:
730	constr = [[1.0,G2obj.G2VarObj(name)]]
731	else:
732	constr = [[1.0,G2obj.G2VarObj(name)]]
733	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
734	for sel in Selections:
735	name2 = Atoms[AtNames[sel]][0]
736	pid = name2.split(':',1)[0] #get phase id for 2nd atom
737	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
738	if 'riding' in constType:
739	pref = pid+pref
740	if 'AUiso' in pref:
741	parts = pref.split('AUiso')
742	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
743	elif 'AU' not in pref:
744	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
745	else:
746	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
747	if not constr:
748	continue
749	if 'frac' in pref and 'riding' not in constType:
750	newcons = [constr+[1.0,None,'c']]
751	else:
752	newcons = [constr+[None,None,'e']]
753	if len(newcons) > 0:
754	if CheckAddedConstraint(newcons):
755	data[constrDictEnt] += newcons
756	wx.CallAfter(OnPageChanged,None)
757
758	def MakeConstraintsSizer(name,pageDisplay):
759	'''Creates a sizer displaying all of the constraints entered of
760	the specified type.
761
762	:param str name: the type of constraints to be displayed ('HAP',
763	'Hist', 'Phase', 'Global', 'Sym-Generated')
764	:param wx.Panel pageDisplay: parent panel for sizer
765	:returns: wx.Sizer created by method
766	'''
767	if name == 'Sym-Generated': #show symmetry generated constraints
768	Sizer1 = wx.BoxSizer(wx.VERTICAL)
769	Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
770	'Equivalences generated based on cell/space group input'))
771	Sizer1.Add((-1,5))
772	Sizer = wx.FlexGridSizer(0,2,0,0)
773	Sizer1.Add(Sizer)
774	for sym in G2mv.GetSymEquiv():
775	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
776	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
777	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
778	Sizer.Add((-1,-1))
779	Sizer.Add((-1,2))
780	return Sizer1
781	constSizer = wx.FlexGridSizer(0,6,0,0)
782	maxlen = 50 # characters before wrapping a constraint
783	for Id,item in enumerate(data[name]):
784	refineflag = False
785	helptext = ""
786	eqString = ['',]
787	problemItem = False
788	for term in item[:-3]:
789	if str(term[1]) in G2mv.problemVars:
790	problemItem = True
791	if item[-1] == 'h': # Hold on variable
792	constSizer.Add((-1,-1),0) # blank space for edit button
793	typeString = 'FIXED'
794	var = str(item[0][1])
795	varMean = G2obj.fmtVarDescr(var)
796	eqString[-1] = var +' '
797	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
798	elif item[-1] == 'f' or item[-1] == 'e' or item[-1] == 'c': # not true on original-style (2011?) constraints
799	constEdit = wx.Button(pageDisplay,wx.ID_ANY,'Edit',style=wx.BU_EXACTFIT)
800	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
801	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
802	Indx[constEdit.GetId()] = [Id,name]
803	if item[-1] == 'f':
804	helptext = "A new variable"
805	if item[-3]:
806	helptext += " named "+str(item[-3])
807	helptext += " is created from a linear combination of the following variables:\n"
808	for term in item[:-3]:
809	var = str(term[1])
810	if len(eqString[-1]) > maxlen:
811	eqString.append(' ')
812	m = term[0]
813	if eqString[-1] != '':
814	if m >= 0:
815	eqString[-1] += ' + '
816	else:
817	eqString[-1] += ' - '
818	m = abs(m)
819	if m == 1:
820	eqString[-1] += '{:} '.format(var)
821	else:
822	eqString[-1] += '{:g}*{:} '.format(m,var)
823	varMean = G2obj.fmtVarDescr(var)
824	helptext += "\n" + var + " ("+ varMean + ")"
825	if '_Explain' in data:
826	if data['_Explain'].get(item[-3]):
827	helptext += '\n\n'
828	helptext += data['_Explain'][item[-3]]
829	# typeString = 'NEWVAR'
830	# if item[-3]:
831	# eqString[-1] += ' = '+item[-3]
832	# else:
833	# eqString[-1] += ' = New Variable'
834	if item[-3]:
835	typeString = item[-3] + ' = '
836	else:
837	typeString = 'New Variable = '
838	#print 'refine',item[-2]
839	refineflag = True
840	elif item[-1] == 'c':
841	helptext = "The following variables constrained to equal a constant:"
842	for term in item[:-3]:
843	var = str(term[1])
844	if len(eqString[-1]) > maxlen:
845	eqString.append(' ')
846	m = term[0]
847	if eqString[-1] != '':
848	if term[0] > 0:
849	eqString[-1] += ' + '
850	else:
851	eqString[-1] += ' - '
852	m = -term[0]
853	if m == 1:
854	eqString[-1] += '{:} '.format(var)
855	else:
856	eqString[-1] += '{:g}*{:} '.format(m,var)
857	varMean = G2obj.fmtVarDescr(var)
858	helptext += "\n" + var + " ("+ varMean + ")"
859	typeString = 'CONST'
860	eqString[-1] += ' = '+str(item[-3])
861	elif item[-1] == 'e':
862	helptext = "The following variables are set to be equivalent, noting multipliers:"
863	normval = item[:-3][1][0]
864	for i,term in enumerate(item[:-3]):
865	var = str(term[1])
866	if term[0] == 0: term[0] = 1.0
867	if len(eqString[-1]) > maxlen:
868	eqString.append(' ')
869	if i == 0: # move independent variable to end
870	indepterm = term
871	continue
872	elif eqString[-1] != '':
873	eqString[-1] += ' = '
874	if normval/term[0] == 1:
875	eqString[-1] += '{:}'.format(var)
876	else:
877	eqString[-1] += '{:g}*{:} '.format(normval/term[0],var)
878	varMean = G2obj.fmtVarDescr(var)
879	helptext += "\n" + var + " ("+ varMean + ")"
880	if normval/indepterm[0] == 1:
881	eqString[-1] += ' = {:} '.format(indepterm[1])
882	else:
883	eqString[-1] += ' = {:g}*{:} '.format(normval/indepterm[0],str(indepterm[1]))
884	typeString = 'EQUIV'
885	else:
886	print ('Unexpected constraint'+item)
887
888	else:
889	print ('Removing old-style constraints')
890	data[name] = []
891	return constSizer
892	constDel = wx.Button(pageDisplay,wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
893	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
894	Indx[constDel.GetId()] = [Id,name]
895	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
896	if helptext:
897	ch = G2G.HelpButton(pageDisplay,helptext)
898	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
899	else:
900	constSizer.Add((-1,-1))
901	if refineflag:
902	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
903	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
904	else:
905	constSizer.Add((-1,-1))
906	constSizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,typeString),
907	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
908	if problemItem: eqString[-1] += ' -- Conflict: see console'
909	if len(eqString) > 1:
910	Eq = wx.BoxSizer(wx.VERTICAL)
911	for s in eqString:
912	line = wx.StaticText(pageDisplay,wx.ID_ANY,s)
913	if problemItem: line.SetBackgroundColour(wx.YELLOW)
914	Eq.Add(line,0,wx.ALIGN_CENTER_VERTICAL)
915	Eq.Add((-1,4))
916	else:
917	Eq = wx.StaticText(pageDisplay,wx.ID_ANY,eqString[0])
918	if problemItem: Eq.SetBackgroundColour(wx.YELLOW)
919	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
920	return constSizer
921
922	def OnConstDel(event):
923	'Delete a constraint'
924	Obj = event.GetEventObject()
925	Id,name = Indx[Obj.GetId()]
926	del data[name][Id]
927	ConstraintsLoad(data)
928	wx.CallAfter(OnPageChanged,None)
929
930	def OnConstEdit(event):
931	'''Called to edit an individual contraint in response to a
932	click on its Edit button
933	'''
934	Obj = event.GetEventObject()
935	Id,name = Indx[Obj.GetId()]
936	if data[name][Id][-1] == 'f':
937	items = data[name][Id][:-3]
938	constType = 'New Variable'
939	if data[name][Id][-3]:
940	varname = data[name][Id][-3]
941	else:
942	varname = ""
943	lbl = 'Enter value for each term in constraint; sum = new variable'
944	dlg = ConstraintDialog(G2frame,constType,lbl,items,
945	varname=varname,varyflag=data[name][Id][-2])
946	elif data[name][Id][-1] == 'c':
947	items = data[name][Id][:-3]+[
948	[data[name][Id][-3],'fixed value =']]
949	constType = 'Constraint'
950	lbl = 'Edit value for each term in constant constraint sum'
951	dlg = ConstraintDialog(G2frame,constType,lbl,items)
952	elif data[name][Id][-1] == 'e':
953	items = data[name][Id][:-3]
954	constType = 'Equivalence'
955	lbl = 'The following terms are set to be equal:'
956	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
957	else:
958	return
959	try:
960	prev = data[name][Id][:]
961	if dlg.ShowModal() == wx.ID_OK:
962	result = dlg.GetData()
963	for i in range(len(data[name][Id][:-3])):
964	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
965	data[name][Id][i] = list(data[name][Id][i])
966	data[name][Id][i][0] = result[i][0]
967	if data[name][Id][-1] == 'c':
968	data[name][Id][-3] = str(result[-1][0])
969	elif data[name][Id][-1] == 'f':
970	# process the variable name to put in global form (::var)
971	varname = str(dlg.newvar[0]).strip().replace(' ','_')
972	if varname.startswith('::'):
973	varname = varname[2:]
974	varname = varname.replace(':',';')
975	if varname:
976	data[name][Id][-3] = varname
977	else:
978	data[name][Id][-3] = ''
979	data[name][Id][-2] = dlg.newvar[1]
980	if not CheckChangedConstraint():
981	data[name][Id] = prev
982	except:
983	import traceback
984	print (traceback.format_exc())
985	finally:
986	dlg.Destroy()
987	wx.CallAfter(OnPageChanged,None)
988
989	def UpdateConstraintPanel(panel,typ):
990	'''Update the contents of the selected Constraint
991	notebook tab. Called in :func:`OnPageChanged`
992	'''
993	if panel.GetSizer(): panel.GetSizer().Clear(True)
994	Siz = wx.BoxSizer(wx.VERTICAL)
995	Siz.Add((5,5),0)
996	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
997	panel.SetSizer(Siz,True)
998	Size = Siz.GetMinSize()
999	Size[0] += 40
1000	Size[1] = max(Size[1],450) + 20
1001	panel.SetSize(Size)
1002	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1003	panel.Show()
1004
1005	def OnPageChanged(event):
1006	'''Called when a tab is pressed or when a "select tab" menu button is
1007	used (see RaisePage), or to refresh the current tab contents (event=None)
1008	'''
1009	if event: #page change event!
1010	page = event.GetSelection()
1011	else: # called directly, get current page
1012	page = G2frame.constr.GetSelection()
1013	G2frame.constr.ChangeSelection(page)
1014	text = G2frame.constr.GetPageText(page)
1015	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1016	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1017	if text == 'Histogram/Phase':
1018	enableEditCons = [False]+4*[True]
1019	G2frame.Page = [page,'hap']
1020	UpdateConstraintPanel(HAPConstr,'HAP')
1021	elif text == 'Histogram':
1022	enableEditCons = [False]+4*[True]
1023	G2frame.Page = [page,'hst']
1024	UpdateConstraintPanel(HistConstr,'Hist')
1025	elif text == 'Phase':
1026	enableEditCons = 5*[True]
1027	G2frame.Page = [page,'phs']
1028	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1029	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
1030	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1031	if GSASIIpath.GetConfigValue('debug'):
1032	print ('DBG_wx error: PhaseConstr not cleanly deleted after Refine')
1033	return
1034	UpdateConstraintPanel(PhaseConstr,'Phase')
1035	elif text == 'Global':
1036	enableEditCons = [False]+4*[True]
1037	G2frame.Page = [page,'glb']
1038	UpdateConstraintPanel(GlobalConstr,'Global')
1039	else:
1040	enableEditCons = 5*[False]
1041	G2frame.Page = [page,'sym']
1042	UpdateConstraintPanel(SymConstr,'Sym-Generated')
1043	# remove menu items when not allowed
1044	for obj,flag in zip(G2frame.dataWindow.ConstraintEdit.GetMenuItems(),enableEditCons):
1045	obj.Enable(flag)
1046	G2frame.dataWindow.SetDataSize()
1047
1048	def RaisePage(event):
1049	'Respond to a "select tab" menu button'
1050	try:
1051	i = (G2G.wxID_CONSPHASE,
1052	G2G.wxID_CONSHAP,
1053	G2G.wxID_CONSHIST,
1054	G2G.wxID_CONSGLOBAL,
1055	G2G.wxID_CONSSYM,
1056	).index(event.GetId())
1057	G2frame.constr.SetSelection(i)
1058	wx.CallAfter(OnPageChanged,None)
1059	except ValueError:
1060	print('Unexpected event in RaisePage')
1061
1062	def SetStatusLine(text):
1063	G2frame.GetStatusBar().SetStatusText(text,1)
1064
1065	# UpdateConstraints execution starts here
1066	if not data:
1067	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
1068	if 'Global' not in data: #patch
1069	data['Global'] = []
1070	# DEBUG code ########################################
1071	#import GSASIIconstrGUI
1072	#reload(GSASIIconstrGUI)
1073	#reload(G2obj)
1074	#reload(G2stIO)
1075	#import GSASIIstrMain
1076	#reload(GSASIIstrMain)
1077	#reload(G2mv)
1078	#reload(G2gd)
1079	###################################################
1080	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1081	if not len(Phases) or not len(Histograms):
1082	dlg = wx.MessageDialog(G2frame,'You need both phases and histograms to see Constraints',
1083	'No phases or histograms')
1084	dlg.CenterOnParent()
1085	dlg.ShowModal()
1086	dlg.Destroy()
1087	return
1088	G2obj.IndexAllIds(Histograms,Phases)
1089	##################################################################################
1090	# patch: convert old-style (str) variables in constraints to G2VarObj objects
1091	for key,value in data.items():
1092	if key.startswith('_'): continue
1093	j = 0
1094	for cons in value:
1095	#print cons # DEBUG
1096	for i in range(len(cons[:-3])):
1097	if type(cons[i][1]) is str:
1098	cons[i][1] = G2obj.G2VarObj(cons[i][1])
1099	j += 1
1100	if j:
1101	print (str(key) + ': '+str(j)+' variable(s) as strings converted to objects')
1102	##################################################################################
1103	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
1104	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1105	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
1106	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
1107	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','AwaveType','FwaveType','PwaveType','MwaveType','Vol','isMag',]
1108	globalList = list(rbDict.keys())
1109	globalList.sort()
1110	try:
1111	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
1112	except KeyError:
1113	G2frame.ErrorDialog('Constraint Error','Constraints cannot be set until a cycle of least squares'+
1114	' has been run.\nWe suggest you refine a scale factor.')
1115	return
1116
1117	# create a list of the phase variables
1118	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
1119	phaseList = []
1120	for item in phaseDict:
1121	if item.split(':')[2] not in badPhaseParms:
1122	phaseList.append(item)
1123	phaseList.sort()
1124	phaseAtNames = {}
1125	phaseAtTypes = {}
1126	TypeList = []
1127	for item in phaseList:
1128	Split = item.split(':')
1129	if Split[2][:2] in ['AU','Af','dA','AM']:
1130	Id = int(Split[0])
1131	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
1132	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
1133	if phaseAtTypes[item] not in TypeList:
1134	TypeList.append(phaseAtTypes[item])
1135	else:
1136	phaseAtNames[item] = ''
1137	phaseAtTypes[item] = ''
1138
1139	# create a list of the hist*phase variables
1140	seqList = G2frame.testSeqRefineMode()
1141	if seqList: # for sequential refinement, only process 1st histgram in list
1142	histDict = {seqList[0]:Histograms[seqList[0]]}
1143	else:
1144	histDict = Histograms
1145	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False,resetRefList=False)
1146	hapList = sorted([i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)])
1147	if seqList: # convert histogram # to wildcard
1148	wildList = [] # list of variables with "*" for histogram number
1149	for i in hapList:
1150	s = i.split(':')
1151	if s[1] == "": continue
1152	s[1] = '*'
1153	sj = ':'.join(s)
1154	if sj not in wildList: wildList.append(sj)
1155	hapList = wildList
1156	histVary,histDict,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
1157	histList = list(histDict.keys())
1158	histList.sort()
1159	if seqList: # convert histogram # to wildcard
1160	wildList = [] # list of variables with "*" for histogram number
1161	for i in histList:
1162	s = i.split(':')
1163	if s[1] == "": continue
1164	s[1] = '*'
1165	sj = ':'.join(s)
1166	if sj not in wildList: wildList.append(sj)
1167	histList = wildList
1168	Indx = {}
1169	G2frame.Page = [0,'phs']
1170
1171	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1172	SetStatusLine('')
1173
1174	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2G.wxID_CONSTRAINTADD)
1175	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1176	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1177	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1178	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1179	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1180	# tab commands
1181	for id in (G2G.wxID_CONSPHASE,
1182	G2G.wxID_CONSHAP,
1183	G2G.wxID_CONSHIST,
1184	G2G.wxID_CONSGLOBAL,
1185	G2G.wxID_CONSSYM,
1186	):
1187	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1188
1189	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1190	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1191	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1192	# note that order of pages is hard-coded in RaisePage
1193	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1194	G2frame.constr.AddPage(PhaseConstr,'Phase')
1195	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1196	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1197	HistConstr = wx.ScrolledWindow(G2frame.constr)
1198	G2frame.constr.AddPage(HistConstr,'Histogram')
1199	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1200	G2frame.constr.AddPage(GlobalConstr,'Global')
1201	SymConstr = wx.ScrolledWindow(G2frame.constr)
1202	G2frame.constr.AddPage(SymConstr,'Sym-Generated')
1203	wx.CallAfter(OnPageChanged,None)
1204	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1205	# validate all the constrants -- should not see any errors here normally
1206	errmsg,warnmsg = ConstraintsCheck(data)
1207	if errmsg:
1208	G2frame.ErrorDialog('Constraint Error',
1209	'Error in constraints:\n'+errmsg+'\nCheck console output for more information',
1210	parent=G2frame)
1211	print (errmsg)
1212	print (G2mv.VarRemapShow([],True))
1213	elif warnmsg:
1214	print ('Unexpected contraint warning:\n'+warnmsg)
1215
1216	################################################################################
1217	# check scale & phase fractions, create constraint if needed
1218	################################################################################
1219	def CheckAllScalePhaseFractions(G2frame):
1220	'''Check if scale factor and all phase fractions are refined without a constraint
1221	for all used histograms, if so, offer the user a chance to create a constraint
1222	on the sum of phase fractions
1223	'''
1224	histograms, phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1225	for i,hist in enumerate(histograms):
1226	CheckScalePhaseFractions(G2frame,hist,histograms,phases)
1227
1228	def CheckScalePhaseFractions(G2frame,hist,histograms,phases):
1229	'''Check if scale factor and all phase fractions are refined without a constraint
1230	for histogram hist, if so, offer the user a chance to create a constraint
1231	on the sum of phase fractions
1232	'''
1233	if G2frame.testSeqRefineMode():
1234	histStr = '*'
1235	else:
1236	histStr = str(histograms[hist]['hId'])
1237	# Is this powder?
1238	if not hist.startswith('PWDR '): return
1239	# do this only if the scale factor is varied
1240	if not histograms[hist]['Sample Parameters']['Scale'][1]: return
1241	# are all phase fractions varied in all used histograms?
1242	phaseCount = 0
1243	for p in phases:
1244	if hist not in phases[p]['Histograms']: continue
1245	if phases[p]['Histograms'][hist]['Use'] and not phases[p]['Histograms'][hist]['Scale'][1]:
1246	return
1247	else:
1248	phaseCount += 1
1249
1250	# all phase fractions and scale factor varied, now scan through constraints
1251	sub = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1252	Constraints = G2frame.GPXtree.GetItemPyData(sub)
1253	for c in Constraints.get('HAP',[]):
1254	if c[-1] != 'c': continue
1255	if not c[-3]: continue
1256	if len(c[:-3]) != phaseCount: continue
1257	# got a constraint equation with right number of terms, is it on phase fractions for
1258	# the correct histogram?
1259	if all([(i[1].name == 'Scale' and i[1].varname().split(':')[1] == histStr) for i in c[:-3]]):
1260	# got a constraint, this is OK
1261	return
1262	dlg = wx.MessageDialog(G2frame,'You are refining the scale factor and all phase fractions for histogram #'+
1263	histStr+'. This will produce an unstable refinement. '+
1264	'Do you want to constrain the sum of phase fractions?','Create constraint?',wx.OK\|wx.CANCEL)
1265	if dlg.ShowModal() != wx.ID_OK:
1266	dlg.Destroy()
1267	return
1268	dlg.Destroy()
1269
1270	constr = []
1271	for p in phases:
1272	if hist not in phases[p]['Histograms']: continue
1273	if not phases[p]['Histograms'][hist]['Use']: continue
1274	constr += [[1.0,G2obj.G2VarObj(':'.join((str(phases[p]['pId']),histStr,'Scale')))]]
1275	constr += [1.0,None,'c']
1276	Constraints['HAP'] += [constr]
1277
1278	################################################################################
1279	#### Make nuclear/magnetic phase transition constraints - called by OnTransform in G2phsGUI
1280	################################################################################
1281
1282	def TransConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1283	'''Add constraints for new magnetic phase created via transformation of old
1284	nuclear one
1285	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1286	'''
1287
1288	def SetUniqAj(pId,iA,SGData):
1289	SGLaue = SGData['SGLaue']
1290	SGUniq = SGData['SGUniq']
1291	if SGLaue in ['m3','m3m']:
1292	if iA in [0,1,2]:
1293	parm = '%d::%s'%(pId,'A0')
1294	else:
1295	parm = None
1296	elif SGLaue in ['4/m','4/mmm']:
1297	if iA in [0,1]:
1298	parm = '%d::%s'%(pId,'A0')
1299	elif iA == 2:
1300	parm = '%d::%s'%(pId,'A2')
1301	else:
1302	parm = None
1303	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3']:
1304	if iA in [0,1,3]:
1305	parm = '%d::%s'%(pId,'A0')
1306	elif iA == 2:
1307	parm = '%d::%s'%(pId,'A2')
1308	else:
1309	parm = None
1310	elif SGLaue in ['3R', '3mR']:
1311	if ia in [0,1,2]:
1312	parm = '%d::%s'%(pId,'A0')
1313	else:
1314	parm = '%d::%s'%(pId,'A3')
1315	elif SGLaue in ['mmm',]:
1316	if iA in [0,1,2]:
1317	parm = '%d::A%s'%(pId,iA)
1318	else:
1319	parm = None
1320	elif SGLaue == '2/m':
1321	if iA in [0,1,2]:
1322	parm = '%d::A%s'%(pId,iA)
1323	elif iA == 3 and SGUniq == 'c':
1324	parm = '%d::A%s'%(pId,iA)
1325	elif iA == 4 and SGUniq == 'b':
1326	parm = '%d::A%s'%(pId,iA)
1327	elif iA == 5 and SGUniq == 'a':
1328	parm = '%d::A%s'%(pId,iA)
1329	else:
1330	parm = None
1331	else:
1332	parm = '%d::A%s'%(pId,iA)
1333	return parm
1334
1335	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1336	UseList = newPhase['Histograms']
1337	detTrans = np.abs(nl.det(Trans))
1338	invTrans = nl.inv(Trans)
1339	opId = oldPhase['pId']
1340	npId = newPhase['pId']
1341	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1342	nAtoms = newPhase['Atoms']
1343	oSGData = oldPhase['General']['SGData']
1344	nSGData = newPhase['General']['SGData']
1345	#oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1346	#nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1347	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1348	if not item:
1349	print('Error: no constraints in Data Tree')
1350	return
1351	constraints = G2frame.GPXtree.GetItemPyData(item)
1352	xnames = ['dAx','dAy','dAz']
1353	# constraints on matching atom params between phases
1354	for ia,code in enumerate(atCodes):
1355	atom = nAtoms[ia]
1356	if not ia and atom[cia] == 'A':
1357	wx.MessageDialog(G2frame,
1358	'Anisotropic thermal motion constraints are not developed at the present time',
1359	'Anisotropic thermal constraint?',style=wx.ICON_INFORMATION).ShowModal()
1360	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1361	CSX = G2spc.GetCSxinel(siteSym)
1362	# CSU = G2spc.GetCSuinel(siteSym)
1363	item = code.split('+')[0]
1364	iat,opr = item.split(':')
1365	Nop = abs(int(opr))%100-1
1366	if '-' in opr:
1367	Nop *= -1
1368	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1369	if Nop < 0: #inversion
1370	Opr *= -1
1371	XOpr = np.inner(Opr,Trans)
1372	for i,ix in enumerate(list(CSX[0])):
1373	if not ix:
1374	continue
1375	name = xnames[i]
1376	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1377	DepCons = []
1378	for iop,opval in enumerate(XOpr[i]):
1379	if opval:
1380	DepCons.append([opval,G2obj.G2VarObj('%d::%s:%s'%(opId,xnames[iop],iat))])
1381	if len(DepCons) == 1:
1382	constraints['Phase'].append([DepCons[0],IndpCon,None,None,'e'])
1383	elif len(DepCons) > 1:
1384	for Dep in DepCons:
1385	Dep[0] *= -1
1386	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1387	for name in ['Afrac','AUiso']:
1388	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1389	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1390	constraints['Phase'].append([DepCons,IndpCon,None,None,'e'])
1391
1392	# unfinished Anisotropic constraint generation
1393	# Uids = [[0,0,'AU11'],[1,1,'AU22'],[2,2,'AU33'],[0,1,'AU12'],[0,2,'AU13'],[1,2,'AU23']]
1394	# DepConsDict = dict(zip(Us,[[],[],[],[],[],[]]))
1395	# for iu,Uid in enumerate(Uids):
1396	# UMT = np.zeros((3,3))
1397	# UMT[Uid[0],Uid[1]] = 1
1398	# nUMT = G2lat.prodMGMT(UMT,invTrans)
1399	# nUT = G2lat.UijtoU6(nUMT)
1400	# for iu,nU in enumerate(nUT):
1401	# if abs(nU) > 1.e-8:
1402	# parm = '%d::%s;%s'%(opId,Us[iu],iat)
1403	# DepConsDict[Uid[2]].append([abs(nU%1.),G2obj.G2VarObj(parm)])
1404	# nUcof = atom[iu:iu+6]
1405	# conStrings = []
1406	# for iU,Usi in enumerate(Us):
1407	# parm = '%d::%s;%d'%(npId,Usi,ia)
1408	# parmDict[parm] = nUcof[iU]
1409	# varyList.append(parm)
1410	# IndpCon = [1.0,G2obj.G2VarObj(parm)]
1411	# conStr = str([IndpCon,DepConsDict[Usi]])
1412	# if conStr in conStrings:
1413	# continue
1414	# conStrings.append(conStr)
1415	# if len(DepConsDict[Usi]) == 1:
1416	# if DepConsDict[Usi][0]:
1417	# constraints['Phase'].append([IndpCon,DepConsDict[Usi][0],None,None,'e'])
1418	# elif len(DepConsDict[Usi]) > 1:
1419	# for Dep in DepConsDict[Usi]:
1420	# Dep[0] *= -1
1421	# constraints['Phase'].append([IndpCon]+DepConsDict[Usi]+[0.0,None,'c'])
1422
1423	#how do I do Uij's for most Trans?
1424
1425	# constraints on lattice parameters between phases
1426	# T = nl.inv(Trans).T
1427	T = Trans.T
1428	conMat = [
1429	[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]],
1430	[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]],
1431	[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]],
1432	[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]],
1433	[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]],
1434	[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]]
1435	]
1436	# Gnew = conMat * A:
1437	# T00*2a0 T01*2a1 T02*2a2 T00T01a3 T00T02a4 T01T02a5
1438	# T10*2a0 T11*2a1 T12*2a2 T10T11a3 T10T12a4 T11T12a5
1439	# T20*2a0 T21*2a1 T22*2a2 T20T21a3 T20T22a4 T21T22a5
1440	# 2T00T10a0 2T01T11a1 2T02T12a2 (T00T11 + T01T10)a3 (T00T12 + T02T10)a4 (T01T12 + T02T11)a5
1441	# 2T00T20a0 2T01T21a1 2T02T22a2 (T00T21 + T01T20)a3 (T00T22 + T02T20)a4 (T01T22 + T02T21)a5
1442	# 2T10T20a0 2T11T21a1 2T12T22a2 (T10T21 + T11T20)a3 (T10T22 + T12T20)a4 (T11T22 + T12T21)a5
1443	# Generated as symbolic code using:
1444	# import sym
1445	# A0, A1, A2, A3, A4, A5 = sym.symbols('A0, A1, A2, A3, A4, A5')
1446	# G = sym.Matrix([ [A0, A3/2., A4/2.], [A3/2., A1, A5/2.], [A4/2., A5/2., A2]])
1447	# transformation matrix
1448	# T00, T10, T20, T01, T11, T21, T02, T12, T22 = sym.symbols('T00, T10, T20, T01, T11, T21, T02, T12, T22')
1449	# Tr = sym.Matrix([ [T00, T10, T20], [T01, T11, T21], [T02, T12, T22],])
1450	# Gnew = (Tr.TG)Tr
1451
1452	#print('old A',G2lat.cell2A(oldPhase['General']['Cell'][1:7]))
1453	#print('new A',G2lat.cell2A(newPhase['General']['Cell'][1:7]))
1454
1455	#this is still incorrect for hex/trig/ortho/tetragonal --> monoclinic
1456
1457	# for iAnew,Asi in enumerate(['A0','A1','A2','A3','A4','A5']): # loop through A[i] for new cell
1458	# Nparm = str(npId) + '::' + Asi
1459	# if Nparm != SetUniqAj(npId,iAnew,nSGData):
1460	# continue # skip: Ai constrained from Aj or must be zero
1461	# multDict = {}
1462	# for iAorg in range(6):
1463	# cA = conMat[iAnew][iAorg] # coeff for A[i] in constraint matrix
1464	# if abs(cA) < 1.e-8: continue
1465	# parm = SetUniqAj(opId,iAorg,oSGData) # translate to unique A[i] in original cell
1466	# if not parm: continue # must be zero
1467	# # sum coeff
1468	# if parm in multDict:
1469	# multDict[parm] += cA
1470	# else:
1471	# multDict[parm] = cA
1472	# # any non-zero multipliers?
1473	# maxMult = 0
1474	# for i in multDict:
1475	# maxMult = max(maxMult,abs(multDict[i]))
1476	# if maxMult <= 0: # Nparm computes as zero; Fix this parameter
1477	# constraints['Phase'] += [[
1478	# [0.0,G2obj.G2VarObj(Nparm)],
1479	# None,None,'h']]
1480	# elif len(multDict) == 1: # create equivalence
1481	# key = list(multDict.keys())[0]
1482	# constraints['Phase'] += [[
1483	# [1.0,G2obj.G2VarObj(key)],
1484	# [multDict[key],G2obj.G2VarObj(Nparm)],
1485	# None,None,'e']]
1486	# else: # create constraint
1487	# constr = [[-1.0,G2obj.G2VarObj(Nparm)]]
1488	# for key in multDict:
1489	# constr += [[multDict[key],G2obj.G2VarObj(key)]]
1490	# constr += [0.0,None,'c']
1491	# constraints['Phase'] += [constr]
1492
1493	# constraints on HAP Scale, etc.
1494	for hId,hist in enumerate(UseList): #HAP - seems OK
1495	ohapkey = '%d:%d:'%(opId,hId)
1496	nhapkey = '%d:%d:'%(npId,hId)
1497	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1498	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1499	constraints['HAP'].append([DepCons,IndpCon,None,None,'e'])
1500	for name in ['Size;i','Mustrain;i']:
1501	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1502	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1503	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1504
1505	################################################################################
1506	#### Rigid bodies
1507	################################################################################
1508
1509	def UpdateRigidBodies(G2frame,data):
1510	'''Called when Rigid bodies tree item is selected.
1511	Displays the rigid bodies in the data window
1512	'''
1513	if not data.get('RBIds') or not data:
1514	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1515	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1516
1517	global resList,rbId
1518	Indx = {}
1519	resList = []
1520	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1521
1522	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1523	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1524	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1525	VectorRBDisplay = wx.Panel(VectorRB)
1526	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1527	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1528	ResidueRBDisplay = wx.Panel(ResidueRB)
1529	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1530
1531	def OnPageChanged(event):
1532	global resList
1533	resList = []
1534	if event: #page change event!
1535	page = event.GetSelection()
1536	else:
1537	page = G2frame.rbBook.GetSelection()
1538	G2frame.rbBook.ChangeSelection(page)
1539	text = G2frame.rbBook.GetPageText(page)
1540	if text == 'Vector rigid bodies':
1541	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1542	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1543	G2frame.Page = [page,'vrb']
1544	UpdateVectorRB()
1545	elif text == 'Residue rigid bodies':
1546	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1547	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1548	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1549	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1550	G2frame.Page = [page,'rrb']
1551	UpdateResidueRB()
1552
1553	def getMacroFile(macName):
1554	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1555	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1556	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1557	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1558	try:
1559	if dlg.ShowModal() == wx.ID_OK:
1560	macfile = dlg.GetPath()
1561	macro = open(macfile,'Ur')
1562	head = macro.readline()
1563	if macName not in head:
1564	print (head)
1565	print ('** ERROR - wrong restraint macro file selected, try again **')
1566	macro = []
1567	else: # cancel was pressed
1568	macro = []
1569	finally:
1570	dlg.Destroy()
1571	return macro #advanced past 1st line
1572
1573	def getTextFile():
1574	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1575	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1576	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1577	wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1578	try:
1579	if dlg.ShowModal() == wx.ID_OK:
1580	txtfile = dlg.GetPath()
1581	ext = os.path.splitext(txtfile)[1]
1582	text = open(txtfile,'Ur')
1583	else: # cancel was pressed
1584	ext = ''
1585	text = []
1586	finally:
1587	dlg.Destroy()
1588	if 'ent' in ext:
1589	ext = '.pdb'
1590	return text,ext.lower()
1591
1592	def OnImportRigidBody(event):
1593	page = G2frame.rbBook.GetSelection()
1594	if 'Vector' in G2frame.rbBook.GetPageText(page):
1595	pass
1596	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1597	ImportResidueRB()
1598
1599	def AddVectorRB(event):
1600	AtInfo = data['Vector']['AtInfo']
1601	dlg = G2G.MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1602	if dlg.ShowModal() == wx.ID_OK:
1603	nAtoms,nTrans = dlg.GetValues()
1604	rbId = ran.randint(0,sys.maxsize)
1605	vecMag = [1.0 for i in range(nTrans)]
1606	vecRef = [False for i in range(nTrans)]
1607	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1608	rbTypes = ['C' for i in range(nAtoms)]
1609	Info = G2elem.GetAtomInfo('C')
1610	AtInfo['C'] = [Info['Drad'],Info['Color']]
1611	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1612	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1613	data['RBIds']['Vector'].append(rbId)
1614	dlg.Destroy()
1615	UpdateVectorRB()
1616
1617	def AddResidueRB(event):
1618	global rbId
1619	AtInfo = data['Residue']['AtInfo']
1620	macro = getMacroFile('rigid body')
1621	if not macro:
1622	return
1623	macStr = macro.readline()
1624	while macStr:
1625	items = macStr.split()
1626	if 'I' == items[0]:
1627	rbId = ran.randint(0,sys.maxsize)
1628	rbName = items[1]
1629	rbTypes = []
1630	rbXYZ = []
1631	rbSeq = []
1632	atNames = []
1633	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1634	for iAtm in range(nAtms):
1635	macStr = macro.readline().split()
1636	atName = macStr[0]
1637	atType = macStr[1]
1638	atNames.append(atName)
1639	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1640	rbTypes.append(atType)
1641	if atType not in AtInfo:
1642	Info = G2elem.GetAtomInfo(atType)
1643	AtInfo[atType] = [Info['Drad'],Info['Color']]
1644	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1645	for iSeq in range(nSeq):
1646	macStr = macro.readline().split()
1647	mSeq = int(macStr[0])
1648	for jSeq in range(mSeq):
1649	macStr = macro.readline().split()
1650	iBeg = int(macStr[0])-1
1651	iFin = int(macStr[1])-1
1652	angle = 0.0
1653	nMove = int(macStr[2])
1654	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1655	rbSeq.append([iBeg,iFin,angle,iMove])
1656	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1657	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1658	'SelSeq':[0,0],'useCount':0}
1659	data['RBIds']['Residue'].append(rbId)
1660	print ('Rigid body '+rbName+' added')
1661	macStr = macro.readline()
1662	macro.close()
1663	UpdateResidueRB()
1664
1665	def ImportResidueRB():
1666	global rbId
1667	AtInfo = data['Residue']['AtInfo']
1668	text,ext = getTextFile()
1669	if not text:
1670	return
1671	rbId = ran.randint(0,sys.maxsize)
1672	rbTypes = []
1673	rbXYZ = []
1674	atNames = []
1675	txtStr = text.readline()
1676	if 'xyz' in ext:
1677	txtStr = text.readline()
1678	txtStr = text.readline()
1679	elif 'mol2' in ext:
1680	while 'ATOM' not in txtStr:
1681	txtStr = text.readline()
1682	txtStr = text.readline()
1683	elif 'pdb' in ext:
1684	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1685	txtStr = text.readline()
1686	#print txtStr
1687	items = txtStr.split()
1688	while len(items):
1689	if 'txt' in ext:
1690	atName = items[0]
1691	atType = items[1]
1692	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1693	elif 'xyz' in ext:
1694	atType = items[0]
1695	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1696	atName = atType+str(len(rbXYZ))
1697	elif 'mol2' in ext:
1698	atType = items[1]
1699	atName = items[1]+items[0]
1700	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1701	elif 'pdb' in ext:
1702	atType = items[-1]
1703	atName = items[2]
1704	xyz = txtStr[30:55].split()
1705	rbXYZ.append([float(x) for x in xyz])
1706	atNames.append(atName)
1707	rbTypes.append(atType)
1708	if atType not in AtInfo:
1709	Info = G2elem.GetAtomInfo(atType)
1710	AtInfo[atType] = [Info['Drad'],Info['Color']]
1711	txtStr = text.readline()
1712	if 'mol2' in ext and 'BOND' in txtStr:
1713	break
1714	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1715	break
1716	items = txtStr.split()
1717	if len(atNames) < 3:
1718	G2G.G2MessageBox(G2frame,'Not enough atoms in rigid body; must be 3 or more')
1719	else:
1720	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1721	Xxyz = rbXYZ[1]
1722	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1723	Yxyz = rbXYZ[2]
1724	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1725	Mat = G2mth.getRBTransMat(X,Y)
1726	rbXYZ = np.inner(Mat,rbXYZ).T
1727	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1728	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1729	data['RBIds']['Residue'].append(rbId)
1730	print ('Rigid body UNKRB added')
1731	text.close()
1732	UpdateResidueRB()
1733
1734	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1735	Radii = []
1736	for Atype in atTypes:
1737	Radii.append(AtInfo[Atype][0])
1738	Radii = np.array(Radii)
1739	Neigh = []
1740	Dx = XYZ-XYZ[Orig]
1741	dist = np.sqrt(np.sum(Dx**2,axis=1))
1742	sumR = Radii[Orig]+Radii
1743	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1744	for j in IndB[0]:
1745	if j != Orig and atTypes[j] != 'H':
1746	Neigh.append(atNames[j])
1747	return Neigh
1748
1749	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1750	NeighDict = {}
1751	for iat,xyz in enumerate(atNames):
1752	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1753	return NeighDict
1754
1755	def FindRiding(Orig,Pivot,NeighDict):
1756	riding = [Orig,Pivot]
1757	iAdd = 1
1758	new = True
1759	while new:
1760	newAtms = NeighDict[riding[iAdd]]
1761	for At in newAtms:
1762	new = False
1763	if At not in riding:
1764	riding.append(At)
1765	new = True
1766	iAdd += 1
1767	if iAdd < len(riding):
1768	new = True
1769	return riding[2:]
1770
1771	def OnDefineTorsSeq(event):
1772	global rbId
1773	rbData = data['Residue'][rbId]
1774	if not len(rbData):
1775	return
1776	atNames = rbData['atNames']
1777	AtInfo = data['Residue']['AtInfo']
1778	atTypes = rbData['rbTypes']
1779	XYZ = rbData['rbXYZ']
1780	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1781	TargList = []
1782	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1783	if dlg.ShowModal() == wx.ID_OK:
1784	Orig = dlg.GetSelection()
1785	TargList = neighDict[atNames[Orig]]
1786	dlg.Destroy()
1787	if not len(TargList):
1788	return
1789	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1790	if dlg.ShowModal() == wx.ID_OK:
1791	Piv = atNames.index(TargList[dlg.GetSelection()])
1792	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1793	Riding = []
1794	for atm in riding:
1795	Riding.append(atNames.index(atm))
1796	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1797	dlg.Destroy()
1798	UpdateResidueRB()
1799
1800	def UpdateVectorRB(Scroll=0):
1801	AtInfo = data['Vector']['AtInfo']
1802	refChoice = {}
1803	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1804	if GSASIIpath.GetConfigValue('debug'):
1805	print ('DBG_wx error: Rigid Body/Status not cleanly deleted after Refine')
1806	return
1807	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1808	def rbNameSizer(rbId,rbData):
1809
1810	def OnRBName(event):
1811	event.Skip()
1812	Obj = event.GetEventObject()
1813	rbData['RBname'] = Obj.GetValue()
1814
1815	def OnDelRB(event):
1816	Obj = event.GetEventObject()
1817	rbId = Indx[Obj.GetId()]
1818	if rbId in data['Vector']:
1819	del data['Vector'][rbId]
1820	data['RBIds']['Vector'].remove(rbId)
1821	rbData['useCount'] -= 1
1822	wx.CallAfter(UpdateVectorRB)
1823
1824	def OnPlotRB(event):
1825	Obj = event.GetEventObject()
1826	Obj.SetValue(False)
1827	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1828
1829	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1830	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1831	0,wx.ALIGN_CENTER_VERTICAL)
1832	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1833	Indx[RBname.GetId()] = rbId
1834	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1835	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1836	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1837	nameSizer.Add((5,0),)
1838	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1839	Indx[plotRB.GetId()] = rbId
1840	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1841	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1842	nameSizer.Add((5,0),)
1843	if not rbData['useCount']:
1844	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1845	Indx[delRB.GetId()] = rbId
1846	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1847	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1848	return nameSizer
1849
1850	def rbRefAtmSizer(rbId,rbData):
1851
1852	def OnRefSel(event):
1853	Obj = event.GetEventObject()
1854	iref = Indx[Obj.GetId()]
1855	sel = Obj.GetValue()
1856	rbData['rbRef'][iref] = atNames.index(sel)
1857	FillRefChoice(rbId,rbData)
1858
1859	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1860	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1861	rbRef = rbData.get('rbRef',[0,1,2,False])
1862	rbData['rbRef'] = rbRef
1863	if rbData['useCount']:
1864	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1865	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1866	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1867	else:
1868	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1869	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1870	for i in range(3):
1871	choices = [atNames[j] for j in refChoice[rbId][i]]
1872	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1873	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1874	refSel.SetValue(atNames[rbRef[i]])
1875	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1876	Indx[refSel.GetId()] = i
1877	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1878	return refAtmSizer
1879
1880	def rbVectMag(rbId,imag,rbData):
1881
1882	def OnRBVectorMag(event):
1883	event.Skip()
1884	Obj = event.GetEventObject()
1885	rbId,imag = Indx[Obj.GetId()]
1886	try:
1887	val = float(Obj.GetValue())
1888	if val <= 0.:
1889	raise ValueError
1890	rbData['VectMag'][imag] = val
1891	except ValueError:
1892	pass
1893	Obj.SetValue('%8.4f'%(val))
1894	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1895	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1896
1897	def OnRBVectorRef(event):
1898	Obj = event.GetEventObject()
1899	rbId,imag = Indx[Obj.GetId()]
1900	rbData['VectRef'][imag] = Obj.GetValue()
1901
1902	magSizer = wx.BoxSizer(wx.HORIZONTAL)
1903	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1904	0,wx.ALIGN_CENTER_VERTICAL)
1905	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1906	Indx[magValue.GetId()] = [rbId,imag]
1907	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1908	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1909	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1910	magSizer.Add((5,0),)
1911	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1912	magref.SetValue(rbData['VectRef'][imag])
1913	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1914	Indx[magref.GetId()] = [rbId,imag]
1915	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1916	return magSizer
1917
1918	def rbVectors(rbId,imag,mag,XYZ,rbData):
1919
1920	def TypeSelect(event):
1921	AtInfo = data['Vector']['AtInfo']
1922	r,c = event.GetRow(),event.GetCol()
1923	if vecGrid.GetColLabelValue(c) == 'Type':
1924	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1925	if PE.ShowModal() == wx.ID_OK:
1926	if PE.Elem != 'None':
1927	El = PE.Elem.strip().lower().capitalize()
1928	if El not in AtInfo:
1929	Info = G2elem.GetAtomInfo(El)
1930	AtInfo[El] = [Info['Drad'],Info['Color']]
1931	rbData['rbTypes'][r] = El
1932	vecGrid.SetCellValue(r,c,El)
1933	PE.Destroy()
1934	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1935
1936	def ChangeCell(event):
1937	r,c = event.GetRow(),event.GetCol()
1938	if r >= 0 and (0 <= c < 3):
1939	try:
1940	val = float(vecGrid.GetCellValue(r,c))
1941	rbData['rbVect'][imag][r][c] = val
1942	except ValueError:
1943	pass
1944	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1945	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1946
1947	vecSizer = wx.BoxSizer()
1948	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1949	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1950	table = []
1951	rowLabels = []
1952	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1953	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1954	rowLabels.append(str(ivec))
1955	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1956	vecGrid = G2G.GSGrid(VectorRBDisplay)
1957	vecGrid.SetTable(vecTable, True)
1958	if 'phoenix' in wx.version():
1959	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
1960	else:
1961	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1962	if not imag:
1963	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1964	attr = wx.grid.GridCellAttr()
1965	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1966	for c in range(3):
1967	vecGrid.SetColAttr(c, attr)
1968	for row in range(vecTable.GetNumberRows()):
1969	if imag:
1970	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1971	for col in [4,5,6]:
1972	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1973	# vecGrid.SetScrollRate(0,0)
1974	vecGrid.AutoSizeColumns(False)
1975	vecSizer.Add(vecGrid)
1976	return vecSizer
1977
1978	def FillRefChoice(rbId,rbData):
1979	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1980
1981	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1982	for i in range(3):
1983	choiceIds.remove(rbRef[i])
1984	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1985	for i in range(3):
1986	refChoice[rbId][i].append(rbRef[i])
1987	refChoice[rbId][i].sort()
1988
1989	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
1990	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1991	for rbId in data['RBIds']['Vector']:
1992	if rbId != 'AtInfo':
1993	rbData = data['Vector'][rbId]
1994	FillRefChoice(rbId,rbData)
1995	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1996	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1997	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1998	for imag,mag in enumerate(rbData['VectMag']):
1999	XYZ += mag*rbData['rbVect'][imag]
2000	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
2001	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
2002	VectorRBSizer.Add((5,5),0)
2003	data['Vector'][rbId]['rbXYZ'] = XYZ
2004	VectorRBSizer.Layout()
2005	VectorRBDisplay.SetSizer(VectorRBSizer,True)
2006	Size = VectorRBSizer.GetMinSize()
2007	Size[0] += 40
2008	Size[1] = max(Size[1],450) + 20
2009	VectorRBDisplay.SetSize(Size)
2010	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2011	VectorRB.Scroll(0,Scroll)
2012
2013	def UpdateResidueRB():
2014	'''Draw the contents of the Residue Rigid Body tab for Rigid Bodies tree entry
2015	'''
2016	global rbId
2017	def rbNameSizer(rbId,rbData):
2018
2019	def OnRBName(event):
2020	Obj = event.GetEventObject()
2021	rbData['RBname'] = Obj.GetValue()
2022	wx.CallAfter(UpdateResidueRB)
2023
2024	def OnDelRB(event):
2025	Obj = event.GetEventObject()
2026	rbId = Indx[Obj.GetId()]
2027	if rbId in data['Residue']:
2028	del data['Residue'][rbId]
2029	data['RBIds']['Residue'].remove(rbId)
2030	wx.CallAfter(UpdateResidueRB)
2031
2032	def OnStripH(event):
2033	Obj = event.GetEventObject()
2034	rbId = Indx[Obj.GetId()]
2035	if rbId in data['Residue']:
2036	newNames = []
2037	newTypes = []
2038	newXYZ = []
2039	for i,atype in enumerate(rbData['rbTypes']):
2040	if atype != 'H':
2041	newNames.append(rbData['atNames'][i])
2042	newTypes.append(rbData['rbTypes'][i])
2043	newXYZ.append(rbData['rbXYZ'][i])
2044	rbData['atNames'] = newNames
2045	rbData['rbTypes'] = newTypes
2046	rbData['rbXYZ'] = newXYZ
2047	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2048	wx.CallAfter(UpdateResidueRB)
2049
2050	def OnPlotRB(event):
2051	Obj = event.GetEventObject()
2052	Obj.SetValue(False)
2053	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2054
2055	# start of rbNameSizer
2056	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
2057	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
2058	0,wx.ALIGN_CENTER_VERTICAL)
2059	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
2060	Indx[RBname.GetId()] = rbId
2061	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
2062	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
2063	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
2064	nameSizer.Add((5,0),)
2065	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
2066	Indx[plotRB.GetId()] = rbId
2067	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
2068	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
2069	nameSizer.Add((5,0),)
2070	if not rbData['useCount']:
2071	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
2072	Indx[delRB.GetId()] = rbId
2073	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
2074	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
2075	if 'H' in rbData['rbTypes']:
2076	stripH = wx.CheckBox(ResidueRBDisplay,-1,'Strip H-atoms?')
2077	Indx[stripH.GetId()] = rbId
2078	stripH.Bind(wx.EVT_CHECKBOX,OnStripH)
2079	nameSizer.Add(stripH,0,wx.ALIGN_CENTER_VERTICAL)
2080	return nameSizer
2081
2082	def rbResidues(rbId,rbData):
2083
2084	def TypeSelect(event):
2085	AtInfo = data['Residue']['AtInfo']
2086	r,c = event.GetRow(),event.GetCol()
2087	if vecGrid.GetColLabelValue(c) == 'Type':
2088	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
2089	if PE.ShowModal() == wx.ID_OK:
2090	if PE.Elem != 'None':
2091	El = PE.Elem.strip().lower().capitalize()
2092	if El not in AtInfo:
2093	Info = G2elem.GetAtomInfo(El)
2094	AtInfo[El] = [Info['Drad']['Color']]
2095	rbData['rbTypes'][r] = El
2096	vecGrid.SetCellValue(r,c,El)
2097	PE.Destroy()
2098
2099	def ChangeCell(event):
2100	r,c = event.GetRow(),event.GetCol()
2101	if r >= 0 and (0 <= c < 3):
2102	try:
2103	val = float(vecGrid.GetCellValue(r,c))
2104	rbData['rbXYZ'][r][c] = val
2105	except ValueError:
2106	pass
2107
2108	def RowSelect(event):
2109	r,c = event.GetRow(),event.GetCol()
2110	if c < 0: #only row clicks
2111	for vecgrid in resList:
2112	vecgrid.ClearSelection()
2113	vecGrid.SelectRow(r,True)
2114
2115	def OnRefSel(event):
2116
2117	Obj = event.GetEventObject()
2118	iref,res,jref = Indx[Obj.GetId()]
2119	sel = Obj.GetValue()
2120	ind = atNames.index(sel)
2121	if rbData['rbTypes'][ind] == 'H':
2122	G2G.G2MessageBox(G2frame,'You should not select an H-atom for rigid body orientation')
2123	rbData['rbRef'][iref] = ind
2124	FillRefChoice(rbId,rbData)
2125	for i,ref in enumerate(RefObjs[jref]):
2126	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
2127	ref.SetValue(atNames[rbData['rbRef'][i]])
2128	rbXYZ = rbData['rbXYZ']
2129	if not iref: #origin change
2130	rbXYZ -= rbXYZ[ind]
2131	#TODO - transform all atom XYZ by axis choices
2132	Xxyz = rbXYZ[rbData['rbRef'][1]]
2133	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
2134	Yxyz = rbXYZ[rbData['rbRef'][2]]
2135	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
2136	Mat = G2mth.getRBTransMat(X,Y)
2137	rbXYZ = np.inner(Mat,rbXYZ).T
2138	rbData['rbXYZ'] = rbXYZ
2139	res.ClearSelection()
2140	resTable = res.GetTable()
2141	for r in range(res.GetNumberRows()):
2142	row = resTable.GetRowValues(r)
2143	row[2:4] = rbXYZ[r]
2144	resTable.SetRowValues(r,row)
2145	res.ForceRefresh()
2146	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2147
2148	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
2149	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
2150	table = []
2151	rowLabels = []
2152	for ivec,xyz in enumerate(rbData['rbXYZ']):
2153	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
2154	rowLabels.append(str(ivec))
2155	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2156	vecGrid = G2G.GSGrid(ResidueRBDisplay)
2157	Indx[vecGrid.GetId()] = rbId
2158	resList.append(vecGrid)
2159	vecGrid.SetTable(vecTable, True)
2160	if 'phoenix' in wx.version():
2161	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
2162	else:
2163	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
2164	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
2165	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
2166	attr = wx.grid.GridCellAttr()
2167	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
2168	for c in range(3):
2169	vecGrid.SetColAttr(c, attr)
2170	for row in range(vecTable.GetNumberRows()):
2171	for col in range(5):
2172	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
2173	vecGrid.AutoSizeColumns(False)
2174	vecSizer = wx.BoxSizer()
2175	vecSizer.Add(vecGrid)
2176
2177	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
2178	atNames = rbData['atNames']
2179	rbRef = rbData['rbRef']
2180	if rbData['rbRef'][3] or rbData['useCount']:
2181	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2182	'Orientation reference non-H atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
2183	atNames[rbRef[1]],atNames[rbRef[2]])),0)
2184	else:
2185	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2186	'Orientation reference non-H atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
2187	refObj = [0,0,0]
2188	for i in range(3):
2189	choices = [atNames[j] for j in refChoice[rbId][i]]
2190	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
2191	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2192	refSel.SetValue(atNames[rbRef[i]])
2193	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
2194	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
2195	refObj[i] = refSel
2196	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
2197	RefObjs.append(refObj)
2198
2199	mainSizer = wx.BoxSizer(wx.VERTICAL)
2200	mainSizer.Add(refAtmSizer)
2201	mainSizer.Add(vecSizer)
2202	return mainSizer
2203
2204	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
2205
2206	def ChangeAngle(event):
2207	event.Skip()
2208	Obj = event.GetEventObject()
2209	rbId,Seq = Indx[Obj.GetId()][:2]
2210	val = Seq[2]
2211	try:
2212	val = float(Obj.GetValue())
2213	Seq[2] = val
2214	except ValueError:
2215	pass
2216	Obj.SetValue('%8.2f'%(val))
2217	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
2218
2219	def OnRadBtn(event):
2220	Obj = event.GetEventObject()
2221	Seq,iSeq,angId = Indx[Obj.GetId()]
2222	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
2223	angSlide.SetValue(int(100*Seq[2]))
2224
2225	def OnDelBtn(event):
2226	Obj = event.GetEventObject()
2227	rbId,Seq = Indx[Obj.GetId()]
2228	data['Residue'][rbId]['rbSeq'].remove(Seq)
2229	wx.CallAfter(UpdateResidueRB)
2230
2231	seqSizer = wx.FlexGridSizer(0,5,2,2)
2232	seqSizer.AddGrowableCol(3,0)
2233	iBeg,iFin,angle,iMove = Seq
2234	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2235	if not iSeq:
2236	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2237	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2238	else:
2239	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2240	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2241	seqSizer.Add(radBt)
2242	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2243	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2244	seqSizer.Add(delBt)
2245	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2246	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2247	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2248	Indx[delBt.GetId()] = [rbId,Seq]
2249	Indx[ang.GetId()] = [rbId,Seq,ang]
2250	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2251	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2252	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2253	atms = ''
2254	for i in iMove:
2255	atms += ' %s,'%(atNames[i])
2256	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2257	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2258	return seqSizer
2259
2260	def SlideSizer():
2261
2262	def OnSlider(event):
2263	Obj = event.GetEventObject()
2264	rbData = Indx[Obj.GetId()]
2265	iSeq,angId = rbData['SelSeq']
2266	val = float(Obj.GetValue())/100.
2267	rbData['rbSeq'][iSeq][2] = val
2268	Indx[angId][2].SetValue('%8.2f'%(val))
2269	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2270
2271	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2272	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2273	iSeq,angId = rbData['SelSeq']
2274	angSlide = wx.Slider(ResidueRBDisplay,-1,
2275	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2276	style=wx.SL_HORIZONTAL)
2277	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2278	Indx[angSlide.GetId()] = rbData
2279	slideSizer.Add(angSlide,0)
2280	return slideSizer,angSlide
2281
2282	def FillRefChoice(rbId,rbData):
2283	choiceIds = [i for i in range(len(rbData['atNames']))]
2284	for seq in rbData['rbSeq']:
2285	for i in seq[3]:
2286	try:
2287	choiceIds.remove(i)
2288	except ValueError:
2289	pass
2290	rbRef = rbData['rbRef']
2291	for i in range(3):
2292	try:
2293	choiceIds.remove(rbRef[i])
2294	except ValueError:
2295	pass
2296	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2297	for i in range(3):
2298	refChoice[rbId][i].append(rbRef[i])
2299	refChoice[rbId][i].sort()
2300
2301	def OnSelect(event):
2302	global rbId
2303	rbname = rbchoice[select.GetSelection()]
2304	rbId = RBnames[rbname]
2305	wx.CallLater(100,UpdateResidueRB)
2306
2307	#----- beginning of UpdateResidueRB -----------------------------------------------
2308	AtInfo = data['Residue']['AtInfo']
2309	refChoice = {}
2310	RefObjs = []
2311
2312	GS = ResidueRBDisplay.GetSizer()
2313	if GS:
2314	try: #get around a c++ error in wx 4.0; doing is again seems to be OK
2315	GS.Clear(True)
2316	except:
2317	GS.Clear(True)
2318
2319	RBnames = {}
2320	for rbid in data['RBIds']['Residue']:
2321	RBnames.update({data['Residue'][rbid]['RBname']:rbid,})
2322	if not RBnames:
2323	return
2324	rbchoice = list(RBnames.keys())
2325	if GS:
2326	ResidueRBSizer = GS
2327	else:
2328	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2329	if len(RBnames) > 1:
2330	selSizer = wx.BoxSizer(wx.HORIZONTAL)
2331	selSizer.Add(wx.StaticText(ResidueRBDisplay,label=' Select residue to view:'),0)
2332	rbchoice.sort()
2333	select = wx.ComboBox(ResidueRBDisplay,choices=rbchoice)
2334	select.Bind(wx.EVT_COMBOBOX,OnSelect)
2335	selSizer.Add(select,0)
2336	ResidueRBSizer.Add(selSizer,0)
2337	try:
2338	if not rbId:
2339	rbId = RBnames[rbchoice[0]]
2340	except NameError:
2341	rbId = RBnames[rbchoice[0]]
2342	rbData = data['Residue'][rbId]
2343	FillRefChoice(rbId,rbData)
2344	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2345	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2346	ResidueRBSizer.Add((5,5),0)
2347	if rbData['rbSeq']:
2348	slideSizer,angSlide = SlideSizer()
2349	if len(rbData['rbSeq']):
2350	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2351	'Sel Del Bond Angle Riding atoms'),
2352	0,wx.ALIGN_CENTER_VERTICAL)
2353	for iSeq,Seq in enumerate(rbData['rbSeq']):
2354	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2355	if rbData['rbSeq']:
2356	ResidueRBSizer.Add(slideSizer,)
2357
2358	ResidueRBSizer.Add((5,25),)
2359	ResidueRBSizer.Layout()
2360	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2361	ResidueRBDisplay.SetAutoLayout(True)
2362	Size = ResidueRBSizer.GetMinSize()
2363	ResidueRBDisplay.SetSize(Size)
2364
2365	Size[0] += 40
2366	Size[1] = max(Size[1],450) + 20
2367	ResidueRB.SetSize(Size)
2368	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2369	G2frame.dataWindow.SendSizeEvent()
2370
2371	ResidueRBDisplay.Show()
2372
2373	def SetStatusLine(text):
2374	G2frame.GetStatusBar().SetStatusText(text,1)
2375
2376	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2377	SetStatusLine('')
2378	UpdateVectorRB()
2379	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2380	wx.CallAfter(OnPageChanged,None)

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