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source: trunk/GSASIIconstrGUI.py @ 4413

Last change on this file since 4413 was 4400, checked in by vondreele, 5 years ago
add rigid body save to make new pdb file with properly named atoms - needed for fullrmc implement use of pdbparser (part of fullrmc) to prepare amorphous big box models from isolated molecules.
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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2020-04-13 22:06:27 +0000 (Mon, 13 Apr 2020) $
5	# $Author: toby $
6	# $Revision: 4400 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 4400 2020-04-13 22:06:27Z 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 copy
20	import os.path
21	import wx
22	import wx.grid as wg
23	import wx.lib.scrolledpanel as wxscroll
24	import random as ran
25	import numpy as np
26	import numpy.ma as ma
27	import numpy.linalg as nl
28	import GSASIIpath
29	GSASIIpath.SetVersionNumber("$Revision: 4400 $")
30	import GSASIIElem as G2elem
31	import GSASIIElemGUI as G2elemGUI
32	import GSASIIstrIO as G2stIO
33	import GSASIImapvars as G2mv
34	import GSASIImath as G2mth
35	import GSASIIlattice as G2lat
36	import GSASIIdataGUI as G2gd
37	import GSASIIctrlGUI as G2G
38	import GSASIIplot as G2plt
39	import GSASIIobj as G2obj
40	import GSASIIspc as G2spc
41	import GSASIIpy3 as G2py3
42	VERY_LIGHT_GREY = wx.Colour(235,235,235)
43	WACV = wx.ALIGN_CENTER_VERTICAL
44
45	class ConstraintDialog(wx.Dialog):
46	'''Window to edit Constraint values
47	'''
48	def __init__(self,parent,title,text,data,separator='*',varname="",varyflag=False):
49	wx.Dialog.__init__(self,parent,-1,'Edit '+title,
50	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
51	self.data = data[:]
52	self.newvar = [varname,varyflag]
53	panel = wx.Panel(self)
54	mainSizer = wx.BoxSizer(wx.VERTICAL)
55	topLabl = wx.StaticText(panel,-1,text)
56	mainSizer.Add((10,10),1)
57	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
58	mainSizer.Add((10,10),1)
59	dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2)
60	self.OkBtn = wx.Button(panel,wx.ID_OK)
61	for id in range(len(self.data)):
62	lbl1 = lbl = str(self.data[id][1])
63	if lbl[-1] != '=': lbl1 = lbl + ' ' + separator + ' '
64	name = wx.StaticText(panel,wx.ID_ANY,lbl1,
65	style=wx.ALIGN_RIGHT)
66	scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0,
67	typeHint=float,
68	OKcontrol=self.DisableOK)
69	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
70	dataGridSizer.Add(scale,0,wx.RIGHT,3)
71	if ':' in lbl:
72	dataGridSizer.Add(
73	wx.StaticText(panel,-1,G2obj.fmtVarDescr(lbl)),
74	0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
75	else:
76	dataGridSizer.Add((-1,-1))
77	if title == 'New Variable':
78	name = wx.StaticText(panel,wx.ID_ANY,"New variable's\nname (optional)",
79	style=wx.ALIGN_CENTER)
80	scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0,
81	typeHint=str,notBlank=False)
82	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
83	dataGridSizer.Add(scale,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
84	self.refine = wx.CheckBox(panel,label='Refine?')
85	self.refine.SetValue(self.newvar[1]==True)
86	self.refine.Bind(wx.EVT_CHECKBOX, self.OnCheckBox)
87	dataGridSizer.Add(self.refine,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
88
89	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
90	self.OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
91	self.OkBtn.SetDefault()
92	cancelBtn = wx.Button(panel,wx.ID_CANCEL)
93	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
94	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
95	btnSizer.Add((20,20),1)
96	btnSizer.Add(self.OkBtn)
97	btnSizer.Add((20,20),1)
98	btnSizer.Add(cancelBtn)
99	btnSizer.Add((20,20),1)
100
101	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
102	panel.SetSizer(mainSizer)
103	panel.Fit()
104	self.Fit()
105	self.CenterOnParent()
106
107	def DisableOK(self,setting):
108	if setting:
109	self.OkBtn.Enable()
110	else:
111	self.OkBtn.Disable()
112
113	def OnCheckBox(self,event):
114	self.newvar[1] = self.refine.GetValue()
115
116	def OnOk(self,event):
117	parent = self.GetParent()
118	parent.Raise()
119	self.EndModal(wx.ID_OK)
120
121	def OnCancel(self,event):
122	parent = self.GetParent()
123	parent.Raise()
124	self.EndModal(wx.ID_CANCEL)
125
126	def GetData(self):
127	return self.data
128
129	################################################################################
130	##### Constraints
131	################################################################################
132	def UpdateConstraints(G2frame,data):
133	'''Called when Constraints tree item is selected.
134	Displays the constraints in the data window
135	'''
136
137	def FindEquivVarb(name,nameList):
138	'Creates a list of variables appropriate to constrain with name'
139	outList = []
140	#phlist = []
141	items = name.split(':')
142	namelist = [items[2],]
143	if 'dA' in name:
144	namelist = ['dAx','dAy','dAz']
145	elif 'AU' in name:
146	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
147	elif 'AM' in name:
148	namelist = ['AMx','AMy','AMz']
149	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
150	namelist = ['A0','A1','A2','A3','A4','A5']
151	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
152	namelist = ['D11','D22','D33','D12','D13','D23']
153	elif 'Tm' in name:
154	namelist = ['Tmin','Tmax']
155	elif 'MX' in name or 'MY' in name or 'MZ' in name:
156	namelist = ['MXcos','MYcos','MZcos','MXsin','MYsin','MZsin']
157	elif 'mV' in name:
158	namelist = ['mV0','mV1','mV2']
159	elif 'RB' in name:
160	rbfx = 'RB'+items[2][2]
161	if 'T' in name and 'Tr' not in name:
162	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
163	if 'L' in name:
164	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
165	if 'S' in name:
166	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
167	if 'U' in name:
168	namelist = [rbfx+'U',]
169
170	for item in nameList:
171	keys = item.split(':')
172	#if keys[0] not in phlist:
173	# phlist.append(keys[0])
174	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
175	keys[1] = '*'
176	mitem = ':'.join(keys)
177	if mitem == name: continue
178	if mitem not in outList: outList.append(mitem)
179	elif keys[2] in namelist and item != name:
180	outList.append(item)
181	return outList
182
183	def SelectVarbs(page,FrstVarb,varList,legend,constType):
184	'''Select variables used in constraints after one variable has
185	been selected. This routine determines the appropriate variables to be
186	used based on the one that has been selected and asks for more to be added.
187
188	It then creates the constraint and adds it to the constraints list.
189
190	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
191	OnAddHold)
192
193	:param list page: defines calling page -- type of variables to be used
194	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
195	:param list varList: list of other appropriate variables to select from
196	:param str legend: header for selection dialog
197	:param str constType: type of constraint to be generated
198	:returns: a constraint, as defined in
199	:ref:`GSASIIobj <Constraint_definitions_table>`
200	'''
201	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
202	meaning = G2obj.getDescr(FrstVarb.name)
203	if not meaning:
204	meaning = "(no definition found!)"
205	l = str(FrstVarb).split(':')
206	# make lists of phases & histograms to iterate over
207	phaselist = [l[0]]
208	if l[0]:
209	phaselbl = ['phase #'+l[0]]
210	if len(Phases) > 1:
211	phaselist += ['all']
212	phaselbl += ['all phases']
213	else:
214	phaselbl = ['']
215	histlist = [l[1]]
216	if l[1] == '*':
217	pass
218	elif l[1]:
219	histlbl = ['histogram #'+l[1]]
220	if len(Histograms) > 1:
221	histlist += ['all']
222	histlbl += ['all histograms']
223	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
224	i = 0
225	for hist in Histograms:
226	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
227	if i > 1:
228	histlist += ['all='+typ]
229	histlbl += ['all '+typ+' histograms']
230	else:
231	histlbl = ['']
232	# make a list of equivalent parameter names
233	nameList = [FrstVarb.name]
234	for var in varList:
235	nam = var.split(":")[2]
236	if nam not in nameList: nameList += [nam]
237	# add "wild-card" names to the list of variables
238	if l[1] == '*':
239	pass
240	elif page[1] == 'phs':
241	if 'RB' in FrstVarb.name:
242	pass
243	elif FrstVarb.atom is None:
244	for nam in nameList:
245	for ph,plbl in zip(phaselist,phaselbl):
246	if plbl: plbl = 'For ' + plbl
247	var = ph+"::"+nam
248	if var == str(FrstVarb) or var in varList: continue
249	varList += [var]
250	choices.append([var,plbl,meaning])
251	else:
252	for nam in nameList:
253	for ph,plbl in zip(phaselist,phaselbl):
254	if plbl: plbl = ' in ' + plbl
255	for atype in ['']+TypeList:
256	if atype:
257	albl = "For "+atype+" atoms"
258	akey = "all="+atype
259	else:
260	albl = "For all atoms"
261	akey = "all"
262	var = ph+"::"+nam+":"+akey
263	if var == str(FrstVarb) or var in varList: continue
264	varList += [var]
265	choices.append([var,albl+plbl,meaning])
266	elif page[1] == 'hap':
267	if FrstVarb.name == "Scale":
268	meaning = "Phase fraction"
269	for nam in nameList:
270	for ph,plbl in zip(phaselist,phaselbl):
271	if plbl: plbl = 'For ' + plbl
272	for hst,hlbl in zip(histlist,histlbl):
273	if hlbl:
274	if plbl:
275	hlbl = ' in ' + hlbl
276	else:
277	hlbl = 'For ' + hlbl
278	var = ph+":"+hst+":"+nam
279	if var == str(FrstVarb) or var in varList: continue
280	varList += [var]
281	choices.append([var,plbl+hlbl,meaning])
282	elif page[1] == 'hst':
283	if FrstVarb.name == "Scale":
284	meaning = "Scale factor"
285	for nam in nameList:
286	for hst,hlbl in zip(histlist,histlbl):
287	if hlbl:
288	hlbl = 'For ' + hlbl
289	var = ":"+hst+":"+nam
290	if var == str(FrstVarb) or var in varList: continue
291	varList += [var]
292	choices.append([var,hlbl,meaning])
293	elif page[1] == 'glb' or page[1] == 'sym':
294	pass
295	else:
296	raise Exception('Unknown constraint page '+ page[1])
297	if len(choices):
298	l1 = l2 = 1
299	for i1,i2,i3 in choices:
300	l1 = max(l1,len(i1))
301	l2 = max(l2,len(i2))
302	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
303	atchoices = [fmt.format(*i1) for i1 in choices] # reformat list as str with columns
304	dlg = G2G.G2MultiChoiceDialog(
305	G2frame,legend,
306	'Constrain '+str(FrstVarb)+' with...',atchoices,
307	toggle=False,size=(625,400),monoFont=True)
308	dlg.CenterOnParent()
309	res = dlg.ShowModal()
310	Selections = dlg.GetSelections()[:]
311	dlg.Destroy()
312	if res != wx.ID_OK: return []
313	if len(Selections) == 0:
314	dlg = wx.MessageDialog(
315	G2frame,
316	'No variables were selected to include with '+str(FrstVarb),
317	'No variables')
318	dlg.CenterOnParent()
319	dlg.ShowModal()
320	dlg.Destroy()
321	return []
322	else:
323	dlg = wx.MessageDialog(
324	G2frame,
325	'There are no appropriate variables to include with '+str(FrstVarb),
326	'No variables')
327	dlg.CenterOnParent()
328	dlg.ShowModal()
329	dlg.Destroy()
330	return []
331	# now process the variables provided by the user
332	varbs = [str(FrstVarb),] # list of selected variables
333	for sel in Selections:
334	var = varList[sel]
335	# phase(s) included
336	l = var.split(':')
337	if l[0] == "all":
338	phlist = [str(Phases[phase]['pId']) for phase in Phases]
339	else:
340	phlist = [l[0]]
341	# histogram(s) included
342	if l[1] == "all":
343	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
344	elif '=' in l[1]:
345	htyp = l[1].split('=')[1]
346	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
347	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
348	else:
349	hstlist = [l[1]]
350	if len(l) == 3:
351	for ph in phlist:
352	for hst in hstlist:
353	var = ph + ":" + hst + ":" + l[2]
354	if var in varbs: continue
355	varbs.append(var)
356	else: # constraints with atoms or rigid bodies
357	if len(l) == 5: # rigid body parameter
358	var = ':'.join(l)
359	if var in varbs: continue
360	varbs.append(var)
361	elif l[3] == "all":
362	for ph in phlist:
363	key = G2obj.LookupPhaseName(ph)[0]
364	for hst in hstlist: # should be blank
365	for iatm,at in enumerate(Phases[key]['Atoms']):
366	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
367	if var in varbs: continue
368	varbs.append(var)
369	elif '=' in l[3]:
370	for ph in phlist:
371	key = G2obj.LookupPhaseName(ph)[0]
372	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
373	for hst in hstlist: # should be blank
374	atyp = l[3].split('=')[1]
375	for iatm,at in enumerate(Phases[key]['Atoms']):
376	if at[ct] != atyp: continue
377	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
378	if var in varbs: continue
379	varbs.append(var)
380	else:
381	for ph in phlist:
382	key = G2obj.LookupPhaseName(ph)[0]
383	for hst in hstlist: # should be blank
384	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
385	if var in varbs: continue
386	varbs.append(var)
387	if len(varbs) >= 1 or 'constraint' in constType:
388	constr = [[1.0,FrstVarb]]
389	for item in varbs[1:]:
390	constr += [[1.0,G2obj.G2VarObj(item)]]
391	if 'equivalence' in constType:
392	return [constr+[None,None,'e']]
393	elif 'function' in constType:
394	return [constr+[None,False,'f']]
395	elif 'constraint' in constType:
396	return [constr+[1.0,None,'c']]
397	else:
398	raise Exception('Unknown constraint type: '+str(constType))
399	else:
400	dlg = wx.MessageDialog(
401	G2frame,
402	'There are no selected variables to include with '+str(FrstVarb),
403	'No variables')
404	dlg.CenterOnParent()
405	dlg.ShowModal()
406	dlg.Destroy()
407	return []
408
409	def ConstraintsLoad(data,newcons=[]):
410	'''Load all constraints. Constraints based on symmetry (etc.)
411	are generated by running :func:`GSASIIstrIO.GetPhaseData`.
412	'''
413	G2mv.InitVars()
414	#Find all constraints
415	constraintSet = []
416	for key in data:
417	if key.startswith('_'): continue
418	constraintSet += data[key]
419	if newcons:
420	constraintSet = constraintSet + newcons
421	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(constraintSet)
422	# generate symmetry constraints to check for conflicts
423	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
424	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
425	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
426	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
427	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
428	Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
429	return constDictList,phaseDict,fixedList
430
431	def ConstraintsCheck(data,newcons=[]):
432	'''Load constraints & check them for errors. Since error checking
433	can cause changes in constraints in case of repairable conflicts
434	between equivalences, reload the constraints again after the check.
435	This could probably be done more effectively, but only reloading when
436	needed, but the reload should be quick.
437	'''
438	constDictList,phaseDict,fixedList = ConstraintsLoad(data,newcons)
439	msg = G2mv.EvaluateMultipliers(constDictList,phaseDict)
440	if msg:
441	return 'Unable to interpret multiplier(s): '+msg,''
442	res = G2mv.CheckConstraints('',constDictList,fixedList)
443	# reload constraints in case any were merged in MoveConfEquiv
444	ConstraintsLoad(data,newcons)
445	return res
446
447	def CheckAddedConstraint(newcons):
448	'''Check a new constraint that has just been input.
449	If there is an error display a message and discard the last entry
450
451	Since the varylist is not available, no warning messages
452	should be generated here
453
454	:returns: True if constraint should be added
455	'''
456
457	errmsg,warnmsg = ConstraintsCheck(data,newcons)
458	if errmsg:
459	G2frame.ErrorDialog('Constraint Error',
460	'Error with newly added constraint:\n'+errmsg+
461	'\nIgnoring newly added constraint',parent=G2frame)
462	# reset error status
463	errmsg,warnmsg = ConstraintsCheck(data)
464	if errmsg:
465	print (errmsg)
466	print (G2mv.VarRemapShow([],True))
467	return False
468	elif warnmsg:
469	print ('Unexpected contraint warning:\n'+warnmsg)
470	return True
471
472	def CheckChangedConstraint():
473	'''Check all constraints after an edit has been made.
474	If there is an error display a message and reject the change.
475
476	Since the varylist is not available, no warning messages
477	should be generated.
478
479	:returns: True if the edit should be retained
480	'''
481	errmsg,warnmsg = ConstraintsCheck(data)
482	if errmsg:
483	G2frame.ErrorDialog('Constraint Error',
484	'Error after editing constraint:\n'+errmsg+
485	'\nDiscarding last constraint edit',parent=G2frame)
486	# reset error status
487	errmsg,warnmsg = ConstraintsCheck(data)
488	if errmsg:
489	print (errmsg)
490	print (G2mv.VarRemapShow([],True))
491	return False
492	elif warnmsg:
493	print ('Unexpected contraint warning:\n'+warnmsg)
494	return True
495
496	def PageSelection(page):
497	'Decode page reference'
498	if page[1] == "phs":
499	vartype = "phase"
500	varList = G2obj.removeNonRefined(phaseList) # remove any non-refinable prms from list
501	constrDictEnt = 'Phase'
502	elif page[1] == "hap":
503	vartype = "Histogram*Phase"
504	varList = G2obj.removeNonRefined(hapList) # remove any non-refinable prms from list
505	constrDictEnt = 'HAP'
506	elif page[1] == "hst":
507	vartype = "Histogram"
508	varList = G2obj.removeNonRefined(histList) # remove any non-refinable prms from list
509	constrDictEnt = 'Hist'
510	elif page[1] == "glb":
511	vartype = "Global"
512	varList = G2obj.removeNonRefined(globalList) # remove any non-refinable prms from list
513
514	constrDictEnt = 'Global'
515	elif page[1] == "sym":
516	return None,None,None
517	else:
518	raise Exception('Should not happen!')
519	return vartype,varList,constrDictEnt
520
521	def OnAddHold(event):
522	'''Create a new Hold constraint
523
524	Hold constraints allows the user to select one variable (the list of available
525	variables depends on which tab is currently active).
526	'''
527	page = G2frame.Page
528	vartype,varList,constrDictEnt = PageSelection(page)
529	if vartype is None: return
530	varList = G2obj.SortVariables(varList)
531	title1 = "Hold "+vartype+" variable"
532	if not varList:
533	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
534	parent=G2frame)
535	return
536	l2 = l1 = 1
537	for i in varList:
538	l1 = max(l1,len(i))
539	loc,desc = G2obj.VarDescr(i)
540	l2 = max(l2,len(loc))
541	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
542	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
543	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
544	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
545	dlg = G2G.G2MultiChoiceDialog(G2frame,
546	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
547	dlg.CenterOnParent()
548	if dlg.ShowModal() == wx.ID_OK:
549	for sel in dlg.GetSelections():
550	Varb = varList[sel]
551	VarObj = G2obj.G2VarObj(Varb)
552	newcons = [[[0.0,VarObj],None,None,'h']]
553	if CheckAddedConstraint(newcons):
554	data[constrDictEnt] += newcons
555	dlg.Destroy()
556	wx.CallAfter(OnPageChanged,None)
557
558	def OnAddEquivalence(event):
559	'''add an Equivalence constraint'''
560	page = G2frame.Page
561	vartype,varList,constrDictEnt = PageSelection(page)
562	if vartype is None: return
563	title1 = "Create equivalence constraint between "+vartype+" variables"
564	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
565	if not varList:
566	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
567	parent=G2frame)
568	return
569	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
570	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
571
572	def OnAddAtomEquiv(event):
573	''' Add equivalences between all parameters on atoms '''
574	page = G2frame.Page
575	vartype,varList,constrDictEnt = PageSelection(page)
576	if vartype is None: return
577	title1 = "Setup equivalent atom variables"
578	title2 = "Select additional atoms(s) to be equivalent with "
579	if not varList:
580	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
581	parent=G2frame)
582	return
583	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
584	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
585
586	def OnAddRiding(event):
587	''' Add riding equivalences between all parameters on atoms '''
588	page = G2frame.Page
589	vartype,varList,constrDictEnt = PageSelection(page)
590	if vartype is None: return
591	title1 = "Setup riding atoms "
592	title2 = "Select additional atoms(s) to ride on "
593	if not varList:
594	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
595	parent=G2frame)
596	return
597	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
598	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
599
600	def OnAddFunction(event):
601	'''add a Function (new variable) constraint'''
602	page = G2frame.Page
603	vartype,varList,constrDictEnt = PageSelection(page)
604	if vartype is None: return
605	title1 = "Setup new variable based on "+vartype+" variables"
606	title2 = "Include additional "+vartype+" variable(s) to be included with "
607	if not varList:
608	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
609	parent=G2frame)
610	return
611	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
612	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
613
614	def OnAddConstraint(event):
615	'''add a constraint equation to the constraints list'''
616	page = G2frame.Page
617	vartype,varList,constrDictEnt = PageSelection(page)
618	if vartype is None: return
619	title1 = "Creating constraint on "+vartype+" variables"
620	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
621	if not varList:
622	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
623	parent=G2frame)
624	return
625	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
626	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
627
628	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
629	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
630	and OnAddConstraint. Then create and check the constraint.
631	'''
632	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
633	if constType == 'equivalence':
634	omitVars = G2mv.GetDependentVars()
635	else:
636	omitVars = []
637	varList = G2obj.SortVariables([i for i in varList if i not in omitVars])
638	l2 = l1 = 1
639	for i in varList:
640	l1 = max(l1,len(i))
641	loc,desc = G2obj.VarDescr(i)
642	l2 = max(l2,len(loc))
643	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
644	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
645	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
646	title1,varListlbl,monoFont=True,size=(625,400))
647	dlg.CenterOnParent()
648	if dlg.ShowModal() == wx.ID_OK:
649	if constType == 'equivalence':
650	omitVars = G2mv.GetDependentVars() + G2mv.GetIndependentVars()
651	sel = dlg.GetSelection()
652	FrstVarb = varList[sel]
653	VarObj = G2obj.G2VarObj(FrstVarb)
654	moreVarb = G2obj.SortVariables(FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
655	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
656	if len(newcons) > 0:
657	if CheckAddedConstraint(newcons):
658	data[constrDictEnt] += newcons
659	dlg.Destroy()
660	wx.CallAfter(OnPageChanged,None)
661
662	def FindNeighbors(phase,FrstName,AtNames):
663	General = phase['General']
664	cx,ct,cs,cia = General['AtomPtrs']
665	Atoms = phase['Atoms']
666	atNames = [atom[ct-1] for atom in Atoms]
667	Cell = General['Cell'][1:7]
668	Amat,Bmat = G2lat.cell2AB(Cell)
669	atTypes = General['AtomTypes']
670	Radii = np.array(General['BondRadii'])
671	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
672	Orig = atNames.index(FrstName.split()[1])
673	OType = Atoms[Orig][ct]
674	XYZ = G2mth.getAtomXYZ(Atoms,cx)
675	Neigh = []
676	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
677	dist = np.sqrt(np.sum(Dx**2,axis=1))
678	sumR = AtInfo[OType]+0.5 #H-atoms only!
679	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
680	for j in IndB[0]:
681	if j != Orig:
682	Neigh.append(AtNames[j])
683	return Neigh
684
685	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
686	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
687	check the constraints. Riding for H atoms only.
688	'''
689	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
690	for item in varList:
691	atName = G2obj.VarDescr(item)[0]
692	if atName in Atoms:
693	Atoms[atName].append(item)
694	AtNames = list(Atoms.keys())
695	AtNames.sort()
696	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
697	title1,AtNames,monoFont=True,size=(625,400))
698	dlg.CenterOnParent()
699	FrstAtom = ''
700	if dlg.ShowModal() == wx.ID_OK:
701	sel = dlg.GetSelection()
702	FrstAtom = AtNames[sel]
703	if 'riding' in constType:
704	phaseName = (FrstAtom.split(' in ')[1]).strip()
705	phase = Phases[phaseName]
706	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
707	else:
708	AtNames.remove(FrstAtom)
709	dlg.Destroy()
710	if FrstAtom == '':
711	print ('no atom selected')
712	return
713	dlg = G2G.G2MultiChoiceDialog(
714	G2frame,title2+FrstAtom,
715	'Constrain '+str(FrstAtom)+' with...',AtNames,
716	toggle=False,size=(625,400),monoFont=True)
717	if dlg.ShowModal() == wx.ID_OK:
718	Selections = dlg.GetSelections()[:]
719	else:
720	print ('no target atom selected')
721	dlg.Destroy()
722	return
723	dlg.Destroy()
724	for name in Atoms[FrstAtom]:
725	newcons = []
726	constr = []
727	if 'riding' in constType:
728	if 'AUiso' in name:
729	constr = [[1.0,G2obj.G2VarObj(name)]]
730	elif 'AU11' in name:
731	pass
732	elif 'AU' not in name:
733	constr = [[1.0,G2obj.G2VarObj(name)]]
734	else:
735	constr = [[1.0,G2obj.G2VarObj(name)]]
736	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
737	for sel in Selections:
738	name2 = Atoms[AtNames[sel]][0]
739	pid = name2.split(':',1)[0] #get phase id for 2nd atom
740	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
741	if 'riding' in constType:
742	pref = pid+pref
743	if 'AUiso' in pref:
744	parts = pref.split('AUiso')
745	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
746	elif 'AU' not in pref:
747	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
748	else:
749	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
750	if not constr:
751	continue
752	if 'frac' in pref and 'riding' not in constType:
753	newcons = [constr+[1.0,None,'c']]
754	else:
755	newcons = [constr+[None,None,'e']]
756	if len(newcons) > 0:
757	if CheckAddedConstraint(newcons):
758	data[constrDictEnt] += newcons
759	wx.CallAfter(OnPageChanged,None)
760
761	def MakeConstraintsSizer(name,pageDisplay):
762	'''Creates a sizer displaying all of the constraints entered of
763	the specified type.
764
765	:param str name: the type of constraints to be displayed ('HAP',
766	'Hist', 'Phase', 'Global', 'Sym-Generated')
767	:param wx.Panel pageDisplay: parent panel for sizer
768	:returns: wx.Sizer created by method
769	'''
770	if name == 'Sym-Generated': #show symmetry generated constraints
771	Sizer1 = wx.BoxSizer(wx.VERTICAL)
772	Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
773	'Equivalences generated based on cell/space group input'))
774	Sizer1.Add((-1,5))
775	Sizer = wx.FlexGridSizer(0,2,0,0)
776	Sizer1.Add(Sizer)
777	for sym in G2mv.GetSymEquiv():
778	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
779	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
780	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
781	Sizer.Add((-1,-1))
782	Sizer.Add((-1,2))
783	return Sizer1
784	constSizer = wx.FlexGridSizer(0,6,0,0)
785	maxlen = 50 # characters before wrapping a constraint
786	for Id,item in enumerate(data[name]):
787	refineflag = False
788	helptext = ""
789	eqString = ['',]
790	problemItem = False
791	for term in item[:-3]:
792	if str(term[1]) in G2mv.problemVars:
793	problemItem = True
794	if item[-1] == 'h': # Hold on variable
795	constSizer.Add((-1,-1),0) # blank space for edit button
796	typeString = 'FIXED'
797	var = str(item[0][1])
798	varMean = G2obj.fmtVarDescr(var)
799	eqString[-1] = var +' '
800	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
801	elif item[-1] == 'f' or item[-1] == 'e' or item[-1] == 'c': # not true on original-style (2011?) constraints
802	constEdit = wx.Button(pageDisplay,wx.ID_ANY,'Edit',style=wx.BU_EXACTFIT)
803	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
804	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
805	Indx[constEdit.GetId()] = [Id,name]
806	if item[-1] == 'f':
807	helptext = "A new variable"
808	if item[-3]:
809	helptext += " named "+str(item[-3])
810	helptext += " is created from a linear combination of the following variables:\n"
811	for term in item[:-3]:
812	var = str(term[1])
813	if len(eqString[-1]) > maxlen:
814	eqString.append(' ')
815	m = term[0]
816	if eqString[-1] != '':
817	if m >= 0:
818	eqString[-1] += ' + '
819	else:
820	eqString[-1] += ' - '
821	m = abs(m)
822	if m == 1:
823	eqString[-1] += '{:} '.format(var)
824	else:
825	eqString[-1] += '{:g}*{:} '.format(m,var)
826	varMean = G2obj.fmtVarDescr(var)
827	helptext += "\n" + var + " ("+ varMean + ")"
828	# Add ISODISTORT help items
829	if '_Explain' in data:
830	# this ignores the phase number. TODO: refactor that in
831	hlptxt = None
832	try:
833	hlptxt = data['_Explain'].get(item[-3])
834	except TypeError:
835	# note that phase RanId is item[-3].phase
836	hlptxt = data['_Explain'].get(str(item[-3].phase)+item[-3].name)
837	if hlptxt:
838	helptext += '\n\n'
839	helptext += hlptxt
840	# typeString = 'NEWVAR'
841	# if item[-3]:
842	# eqString[-1] += ' = '+item[-3]
843	# else:
844	# eqString[-1] += ' = New Variable'
845	if item[-3]:
846	typeString = str(item[-3]) + ' = '
847	else:
848	typeString = 'New Variable = '
849	#print 'refine',item[-2]
850	refineflag = True
851	elif item[-1] == 'c':
852	helptext = "The following variables constrained to equal a constant:"
853	for term in item[:-3]:
854	var = str(term[1])
855	if len(eqString[-1]) > maxlen:
856	eqString.append(' ')
857	m = term[0]
858	if eqString[-1] != '':
859	if term[0] > 0:
860	eqString[-1] += ' + '
861	else:
862	eqString[-1] += ' - '
863	m = -term[0]
864	if m == 1:
865	eqString[-1] += '{:} '.format(var)
866	else:
867	eqString[-1] += '{:g}*{:} '.format(m,var)
868	varMean = G2obj.fmtVarDescr(var)
869	helptext += "\n" + var + " ("+ varMean + ")"
870	typeString = 'CONST'
871	eqString[-1] += ' = '+str(item[-3])
872	elif item[-1] == 'e':
873	helptext = "The following variables are set to be equivalent, noting multipliers:"
874	normval = item[:-3][1][0]
875	for i,term in enumerate(item[:-3]):
876	var = str(term[1])
877	if term[0] == 0: term[0] = 1.0
878	if len(eqString[-1]) > maxlen:
879	eqString.append(' ')
880	if i == 0: # move independent variable to end
881	indepterm = term
882	continue
883	elif eqString[-1] != '':
884	eqString[-1] += ' = '
885	if normval/term[0] == 1:
886	eqString[-1] += '{:}'.format(var)
887	else:
888	eqString[-1] += '{:g}*{:} '.format(normval/term[0],var)
889	varMean = G2obj.fmtVarDescr(var)
890	helptext += "\n" + var + " ("+ varMean + ")"
891	if normval/indepterm[0] == 1:
892	eqString[-1] += ' = {:} '.format(indepterm[1])
893	else:
894	eqString[-1] += ' = {:g}*{:} '.format(normval/indepterm[0],str(indepterm[1]))
895	typeString = 'EQUIV'
896	else:
897	print ('Unexpected constraint'+item)
898
899	else:
900	print ('Removing old-style constraints')
901	data[name] = []
902	return constSizer
903	constDel = wx.Button(pageDisplay,wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
904	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
905	Indx[constDel.GetId()] = [Id,name]
906	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
907	if helptext:
908	ch = G2G.HelpButton(pageDisplay,helptext)
909	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
910	else:
911	constSizer.Add((-1,-1))
912	if refineflag:
913	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
914	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
915	else:
916	constSizer.Add((-1,-1))
917	constSizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,typeString),
918	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
919	if problemItem: eqString[-1] += ' -- Conflict: see console'
920	if len(eqString) > 1:
921	Eq = wx.BoxSizer(wx.VERTICAL)
922	for s in eqString:
923	line = wx.StaticText(pageDisplay,wx.ID_ANY,s)
924	if problemItem: line.SetBackgroundColour(wx.YELLOW)
925	Eq.Add(line,0,wx.ALIGN_CENTER_VERTICAL)
926	Eq.Add((-1,4))
927	else:
928	Eq = wx.StaticText(pageDisplay,wx.ID_ANY,eqString[0])
929	if problemItem: Eq.SetBackgroundColour(wx.YELLOW)
930	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
931	return constSizer
932
933	def OnConstDel(event):
934	'Delete a constraint'
935	Obj = event.GetEventObject()
936	Id,name = Indx[Obj.GetId()]
937	del data[name][Id]
938	ConstraintsLoad(data)
939	wx.CallAfter(OnPageChanged,None)
940
941	def OnConstEdit(event):
942	'''Called to edit an individual contraint in response to a
943	click on its Edit button
944	'''
945	Obj = event.GetEventObject()
946	Id,name = Indx[Obj.GetId()]
947	if data[name][Id][-1] == 'f':
948	items = data[name][Id][:-3]
949	constType = 'New Variable'
950	if data[name][Id][-3]:
951	varname = str(data[name][Id][-3])
952	else:
953	varname = ""
954	lbl = 'Enter value for each term in constraint; sum = new variable'
955	dlg = ConstraintDialog(G2frame,constType,lbl,items,
956	varname=varname,varyflag=data[name][Id][-2])
957	elif data[name][Id][-1] == 'c':
958	items = data[name][Id][:-3]+[
959	[str(data[name][Id][-3]),'fixed value =']]
960	constType = 'Constraint'
961	lbl = 'Edit value for each term in constant constraint sum'
962	dlg = ConstraintDialog(G2frame,constType,lbl,items)
963	elif data[name][Id][-1] == 'e':
964	items = data[name][Id][:-3]
965	constType = 'Equivalence'
966	lbl = 'The following terms are set to be equal:'
967	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
968	else:
969	return
970	try:
971	prev = copy.deepcopy(data[name][Id])
972	if dlg.ShowModal() == wx.ID_OK:
973	result = dlg.GetData()
974	for i in range(len(data[name][Id][:-3])):
975	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
976	data[name][Id][i] = list(data[name][Id][i])
977	data[name][Id][i][0] = result[i][0]
978	if data[name][Id][-1] == 'c':
979	data[name][Id][-3] = str(result[-1][0])
980	elif data[name][Id][-1] == 'f':
981	data[name][Id][-2] = dlg.newvar[1]
982	if type(data[name][Id][-3]) is str:
983	# process the variable name to put in global form (::var)
984	varname = str(dlg.newvar[0]).strip().replace(' ','_')
985	if varname.startswith('::'):
986	varname = varname[2:]
987	varname = varname.replace(':',';')
988	if varname:
989	data[name][Id][-3] = varname
990	else:
991	data[name][Id][-3] = ''
992	if not CheckChangedConstraint():
993	data[name][Id] = prev
994	else:
995	data[name][Id] = prev
996	except:
997	import traceback
998	print (traceback.format_exc())
999	finally:
1000	dlg.Destroy()
1001	wx.CallAfter(OnPageChanged,None)
1002
1003	def UpdateConstraintPanel(panel,typ):
1004	'''Update the contents of the selected Constraint
1005	notebook tab. Called in :func:`OnPageChanged`
1006	'''
1007	if panel.GetSizer(): panel.GetSizer().Clear(True)
1008	Siz = wx.BoxSizer(wx.VERTICAL)
1009	Siz.Add((5,5),0)
1010	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
1011	panel.SetSizer(Siz,True)
1012	Size = Siz.GetMinSize()
1013	Size[0] += 40
1014	Size[1] = max(Size[1],450) + 20
1015	panel.SetSize(Size)
1016	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1017	panel.Show()
1018
1019	def OnPageChanged(event):
1020	'''Called when a tab is pressed or when a "select tab" menu button is
1021	used (see RaisePage), or to refresh the current tab contents (event=None)
1022	'''
1023	if event: #page change event!
1024	page = event.GetSelection()
1025	else: # called directly, get current page
1026	page = G2frame.constr.GetSelection()
1027	G2frame.constr.ChangeSelection(page)
1028	text = G2frame.constr.GetPageText(page)
1029	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1030	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1031	if text == 'Histogram/Phase':
1032	enableEditCons = [False]+4*[True]
1033	G2frame.Page = [page,'hap']
1034	UpdateConstraintPanel(HAPConstr,'HAP')
1035	elif text == 'Histogram':
1036	enableEditCons = [False]+4*[True]
1037	G2frame.Page = [page,'hst']
1038	UpdateConstraintPanel(HistConstr,'Hist')
1039	elif text == 'Phase':
1040	enableEditCons = 5*[True]
1041	G2frame.Page = [page,'phs']
1042	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1043	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
1044	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1045	if GSASIIpath.GetConfigValue('debug'):
1046	print ('DBG_wx error: PhaseConstr not cleanly deleted after Refine')
1047	return
1048	UpdateConstraintPanel(PhaseConstr,'Phase')
1049	elif text == 'Global':
1050	enableEditCons = [False]+4*[True]
1051	G2frame.Page = [page,'glb']
1052	UpdateConstraintPanel(GlobalConstr,'Global')
1053	else:
1054	enableEditCons = 5*[False]
1055	G2frame.Page = [page,'sym']
1056	UpdateConstraintPanel(SymConstr,'Sym-Generated')
1057	# remove menu items when not allowed
1058	for obj,flag in zip(G2frame.dataWindow.ConstraintEdit.GetMenuItems(),enableEditCons):
1059	obj.Enable(flag)
1060	G2frame.dataWindow.SetDataSize()
1061
1062	def RaisePage(event):
1063	'Respond to a "select tab" menu button'
1064	try:
1065	i = (G2G.wxID_CONSPHASE,
1066	G2G.wxID_CONSHAP,
1067	G2G.wxID_CONSHIST,
1068	G2G.wxID_CONSGLOBAL,
1069	G2G.wxID_CONSSYM,
1070	).index(event.GetId())
1071	G2frame.constr.SetSelection(i)
1072	wx.CallAfter(OnPageChanged,None)
1073	except ValueError:
1074	print('Unexpected event in RaisePage')
1075
1076	def SetStatusLine(text):
1077	G2frame.GetStatusBar().SetStatusText(text,1)
1078
1079	# UpdateConstraints execution starts here
1080	if not data:
1081	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
1082	if 'Global' not in data: #patch
1083	data['Global'] = []
1084	# DEBUG code ########################################
1085	#import GSASIIconstrGUI
1086	#reload(GSASIIconstrGUI)
1087	#reload(G2obj)
1088	#reload(G2stIO)
1089	#import GSASIIstrMain
1090	#reload(GSASIIstrMain)
1091	#reload(G2mv)
1092	#reload(G2gd)
1093	###################################################
1094	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1095	if not len(Phases) or not len(Histograms):
1096	dlg = wx.MessageDialog(G2frame,'You need both phases and histograms to see Constraints',
1097	'No phases or histograms')
1098	dlg.CenterOnParent()
1099	dlg.ShowModal()
1100	dlg.Destroy()
1101	return
1102	G2obj.IndexAllIds(Histograms,Phases)
1103	for p in Phases:
1104	if 'ISODISTORT' in Phases[p]:
1105	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_SHOWISO,True)
1106	break
1107	##################################################################################
1108	# patch: convert old-style (str) variables in constraints to G2VarObj objects
1109	for key,value in data.items():
1110	if key.startswith('_'): continue
1111	j = 0
1112	for cons in value:
1113	#print cons # DEBUG
1114	for i in range(len(cons[:-3])):
1115	if type(cons[i][1]) is str:
1116	cons[i][1] = G2obj.G2VarObj(cons[i][1])
1117	j += 1
1118	if j:
1119	print (str(key) + ': '+str(j)+' variable(s) as strings converted to objects')
1120	##################################################################################
1121	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
1122	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
1123	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
1124	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
1125	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','AwaveType','FwaveType','PwaveType','MwaveType','Vol','isMag',]
1126	globalList = list(rbDict.keys())
1127	globalList.sort()
1128	try:
1129	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
1130	except KeyError:
1131	G2frame.ErrorDialog('Constraint Error','Constraints cannot be set until a cycle of least squares'+
1132	' has been run.\nWe suggest you refine a scale factor.')
1133	return
1134
1135	# create a list of the phase variables
1136	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
1137	phaseList = []
1138	for item in phaseDict:
1139	if item.split(':')[2] not in badPhaseParms:
1140	phaseList.append(item)
1141	phaseList.sort()
1142	phaseAtNames = {}
1143	phaseAtTypes = {}
1144	TypeList = []
1145	for item in phaseList:
1146	Split = item.split(':')
1147	if Split[2][:2] in ['AU','Af','dA','AM']:
1148	Id = int(Split[0])
1149	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
1150	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
1151	if phaseAtTypes[item] not in TypeList:
1152	TypeList.append(phaseAtTypes[item])
1153	else:
1154	phaseAtNames[item] = ''
1155	phaseAtTypes[item] = ''
1156
1157	# create a list of the hist*phase variables
1158	seqList = G2frame.testSeqRefineMode()
1159	if seqList: # for sequential refinement, only process 1st histgram in list
1160	histDict = {seqList[0]:Histograms[seqList[0]]}
1161	else:
1162	histDict = Histograms
1163	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False,resetRefList=False)
1164	hapList = sorted([i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)])
1165	if seqList: # convert histogram # to wildcard
1166	wildList = [] # list of variables with "*" for histogram number
1167	for i in hapList:
1168	s = i.split(':')
1169	if s[1] == "": continue
1170	s[1] = '*'
1171	sj = ':'.join(s)
1172	if sj not in wildList: wildList.append(sj)
1173	hapList = wildList
1174	histVary,histDict,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
1175	histList = list(histDict.keys())
1176	histList.sort()
1177	if seqList: # convert histogram # to wildcard
1178	wildList = [] # list of variables with "*" for histogram number
1179	for i in histList:
1180	s = i.split(':')
1181	if s[1] == "": continue
1182	s[1] = '*'
1183	sj = ':'.join(s)
1184	if sj not in wildList: wildList.append(sj)
1185	histList = wildList
1186	Indx = {}
1187	G2frame.Page = [0,'phs']
1188
1189	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1190	SetStatusLine('')
1191
1192	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2G.wxID_CONSTRAINTADD)
1193	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1194	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1195	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1196	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1197	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1198	def OnShowISODISTORT(event):
1199	ShowIsoDistortCalc(G2frame)
1200	G2frame.Bind(wx.EVT_MENU, OnShowISODISTORT, id=G2G.wxID_SHOWISO)
1201	# tab commands
1202	for id in (G2G.wxID_CONSPHASE,
1203	G2G.wxID_CONSHAP,
1204	G2G.wxID_CONSHIST,
1205	G2G.wxID_CONSGLOBAL,
1206	G2G.wxID_CONSSYM,
1207	):
1208	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1209
1210	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1211	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1212	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1213	# note that order of pages is hard-coded in RaisePage
1214	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1215	G2frame.constr.AddPage(PhaseConstr,'Phase')
1216	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1217	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1218	HistConstr = wx.ScrolledWindow(G2frame.constr)
1219	G2frame.constr.AddPage(HistConstr,'Histogram')
1220	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1221	G2frame.constr.AddPage(GlobalConstr,'Global')
1222	SymConstr = wx.ScrolledWindow(G2frame.constr)
1223	G2frame.constr.AddPage(SymConstr,'Sym-Generated')
1224	wx.CallAfter(OnPageChanged,None)
1225	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1226	# validate all the constrants -- should not see any errors here normally
1227	errmsg,warnmsg = ConstraintsCheck(data)
1228	if errmsg:
1229	G2frame.ErrorDialog('Constraint Error',
1230	'Error in constraints:\n'+errmsg+'\nCheck console output for more information',
1231	parent=G2frame)
1232	print (errmsg)
1233	print (G2mv.VarRemapShow([],True))
1234	elif warnmsg:
1235	print ('Unexpected contraint warning:\n'+warnmsg)
1236
1237	################################################################################
1238	# check scale & phase fractions, create constraint if needed
1239	################################################################################
1240	def CheckAllScalePhaseFractions(G2frame):
1241	'''Check if scale factor and all phase fractions are refined without a constraint
1242	for all used histograms, if so, offer the user a chance to create a constraint
1243	on the sum of phase fractions
1244	'''
1245	histograms, phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1246	for i,hist in enumerate(histograms):
1247	CheckScalePhaseFractions(G2frame,hist,histograms,phases)
1248
1249	def CheckScalePhaseFractions(G2frame,hist,histograms,phases):
1250	'''Check if scale factor and all phase fractions are refined without a constraint
1251	for histogram hist, if so, offer the user a chance to create a constraint
1252	on the sum of phase fractions
1253	'''
1254	if G2frame.testSeqRefineMode():
1255	histStr = '*'
1256	else:
1257	histStr = str(histograms[hist]['hId'])
1258	# Is this powder?
1259	if not hist.startswith('PWDR '): return
1260	# do this only if the scale factor is varied
1261	if not histograms[hist]['Sample Parameters']['Scale'][1]: return
1262	# are all phase fractions varied in all used histograms?
1263	phaseCount = 0
1264	for p in phases:
1265	if hist not in phases[p]['Histograms']: continue
1266	if phases[p]['Histograms'][hist]['Use'] and not phases[p]['Histograms'][hist]['Scale'][1]:
1267	return
1268	else:
1269	phaseCount += 1
1270
1271	# all phase fractions and scale factor varied, now scan through constraints
1272	sub = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1273	Constraints = G2frame.GPXtree.GetItemPyData(sub)
1274	for c in Constraints.get('HAP',[]):
1275	if c[-1] != 'c': continue
1276	if not c[-3]: continue
1277	if len(c[:-3]) != phaseCount: continue
1278	# got a constraint equation with right number of terms, is it on phase fractions for
1279	# the correct histogram?
1280	if all([(i[1].name == 'Scale' and i[1].varname().split(':')[1] == histStr) for i in c[:-3]]):
1281	# got a constraint, this is OK
1282	return
1283	dlg = wx.MessageDialog(G2frame,'You are refining the scale factor and all phase fractions for histogram #'+
1284	histStr+'. This will produce an unstable refinement. '+
1285	'Do you want to constrain the sum of phase fractions?','Create constraint?',wx.OK\|wx.CANCEL)
1286	if dlg.ShowModal() != wx.ID_OK:
1287	dlg.Destroy()
1288	return
1289	dlg.Destroy()
1290
1291	constr = []
1292	for p in phases:
1293	if hist not in phases[p]['Histograms']: continue
1294	if not phases[p]['Histograms'][hist]['Use']: continue
1295	constr += [[1.0,G2obj.G2VarObj(':'.join((str(phases[p]['pId']),histStr,'Scale')))]]
1296	constr += [1.0,None,'c']
1297	Constraints['HAP'] += [constr]
1298
1299	################################################################################
1300	#### Make nuclear/magnetic phase transition constraints - called by OnTransform in G2phsGUI
1301	################################################################################
1302
1303	def TransConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1304	'''Add constraints for new magnetic phase created via transformation of old
1305	nuclear one
1306	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1307	'''
1308
1309	def SetUniqAj(pId,iA,SGData):
1310	SGLaue = SGData['SGLaue']
1311	SGUniq = SGData['SGUniq']
1312	if SGLaue in ['m3','m3m']:
1313	if iA in [0,1,2]:
1314	parm = '%d::%s'%(pId,'A0')
1315	else:
1316	parm = None
1317	elif SGLaue in ['4/m','4/mmm']:
1318	if iA in [0,1]:
1319	parm = '%d::%s'%(pId,'A0')
1320	elif iA == 2:
1321	parm = '%d::%s'%(pId,'A2')
1322	else:
1323	parm = None
1324	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3']:
1325	if iA in [0,1,3]:
1326	parm = '%d::%s'%(pId,'A0')
1327	elif iA == 2:
1328	parm = '%d::%s'%(pId,'A2')
1329	else:
1330	parm = None
1331	elif SGLaue in ['3R', '3mR']:
1332	if ia in [0,1,2]:
1333	parm = '%d::%s'%(pId,'A0')
1334	else:
1335	parm = '%d::%s'%(pId,'A3')
1336	elif SGLaue in ['mmm',]:
1337	if iA in [0,1,2]:
1338	parm = '%d::A%s'%(pId,iA)
1339	else:
1340	parm = None
1341	elif SGLaue == '2/m':
1342	if iA in [0,1,2]:
1343	parm = '%d::A%s'%(pId,iA)
1344	elif iA == 3 and SGUniq == 'c':
1345	parm = '%d::A%s'%(pId,iA)
1346	elif iA == 4 and SGUniq == 'b':
1347	parm = '%d::A%s'%(pId,iA)
1348	elif iA == 5 and SGUniq == 'a':
1349	parm = '%d::A%s'%(pId,iA)
1350	else:
1351	parm = None
1352	else:
1353	parm = '%d::A%s'%(pId,iA)
1354	return parm
1355
1356	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1357	UseList = newPhase['Histograms']
1358	detTrans = np.abs(nl.det(Trans))
1359	invTrans = nl.inv(Trans)
1360	opId = oldPhase['pId']
1361	npId = newPhase['pId']
1362	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1363	nAtoms = newPhase['Atoms']
1364	oSGData = oldPhase['General']['SGData']
1365	nSGData = newPhase['General']['SGData']
1366	#oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1367	#nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1368	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1369	if not item:
1370	print('Error: no constraints in Data Tree')
1371	return
1372	constraints = G2frame.GPXtree.GetItemPyData(item)
1373	xnames = ['dAx','dAy','dAz']
1374	# constraints on matching atom params between phases
1375	for ia,code in enumerate(atCodes):
1376	atom = nAtoms[ia]
1377	if not ia and atom[cia] == 'A':
1378	wx.MessageDialog(G2frame,
1379	'Anisotropic thermal motion constraints are not developed at the present time',
1380	'Anisotropic thermal constraint?',style=wx.ICON_INFORMATION).ShowModal()
1381	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1382	CSX = G2spc.GetCSxinel(siteSym)
1383	# CSU = G2spc.GetCSuinel(siteSym)
1384	item = code.split('+')[0]
1385	iat,opr = item.split(':')
1386	Nop = abs(int(opr))%100-1
1387	if '-' in opr:
1388	Nop *= -1
1389	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1390	if Nop < 0: #inversion
1391	Opr *= -1
1392	XOpr = np.inner(Opr,Trans)
1393	for i,ix in enumerate(list(CSX[0])):
1394	if not ix:
1395	continue
1396	name = xnames[i]
1397	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1398	DepCons = []
1399	for iop,opval in enumerate(XOpr[i]):
1400	if opval:
1401	DepCons.append([opval,G2obj.G2VarObj('%d::%s:%s'%(opId,xnames[iop],iat))])
1402	if len(DepCons) == 1:
1403	constraints['Phase'].append([DepCons[0],IndpCon,None,None,'e'])
1404	elif len(DepCons) > 1:
1405	for Dep in DepCons:
1406	Dep[0] *= -1
1407	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1408	for name in ['Afrac','AUiso']:
1409	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1410	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1411	constraints['Phase'].append([DepCons,IndpCon,None,None,'e'])
1412
1413	# unfinished Anisotropic constraint generation
1414	# Uids = [[0,0,'AU11'],[1,1,'AU22'],[2,2,'AU33'],[0,1,'AU12'],[0,2,'AU13'],[1,2,'AU23']]
1415	# DepConsDict = dict(zip(Us,[[],[],[],[],[],[]]))
1416	# for iu,Uid in enumerate(Uids):
1417	# UMT = np.zeros((3,3))
1418	# UMT[Uid[0],Uid[1]] = 1
1419	# nUMT = G2lat.prodMGMT(UMT,invTrans)
1420	# nUT = G2lat.UijtoU6(nUMT)
1421	# for iu,nU in enumerate(nUT):
1422	# if abs(nU) > 1.e-8:
1423	# parm = '%d::%s;%s'%(opId,Us[iu],iat)
1424	# DepConsDict[Uid[2]].append([abs(nU%1.),G2obj.G2VarObj(parm)])
1425	# nUcof = atom[iu:iu+6]
1426	# conStrings = []
1427	# for iU,Usi in enumerate(Us):
1428	# parm = '%d::%s;%d'%(npId,Usi,ia)
1429	# parmDict[parm] = nUcof[iU]
1430	# varyList.append(parm)
1431	# IndpCon = [1.0,G2obj.G2VarObj(parm)]
1432	# conStr = str([IndpCon,DepConsDict[Usi]])
1433	# if conStr in conStrings:
1434	# continue
1435	# conStrings.append(conStr)
1436	# if len(DepConsDict[Usi]) == 1:
1437	# if DepConsDict[Usi][0]:
1438	# constraints['Phase'].append([IndpCon,DepConsDict[Usi][0],None,None,'e'])
1439	# elif len(DepConsDict[Usi]) > 1:
1440	# for Dep in DepConsDict[Usi]:
1441	# Dep[0] *= -1
1442	# constraints['Phase'].append([IndpCon]+DepConsDict[Usi]+[0.0,None,'c'])
1443
1444	#how do I do Uij's for most Trans?
1445
1446	# constraints on lattice parameters between phases
1447	# T = nl.inv(Trans).T
1448	T = Trans.T
1449	conMat = [
1450	[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]],
1451	[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]],
1452	[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]],
1453	[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]],
1454	[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]],
1455	[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]]
1456	]
1457	# Gnew = conMat * A:
1458	# T00*2a0 T01*2a1 T02*2a2 T00T01a3 T00T02a4 T01T02a5
1459	# T10*2a0 T11*2a1 T12*2a2 T10T11a3 T10T12a4 T11T12a5
1460	# T20*2a0 T21*2a1 T22*2a2 T20T21a3 T20T22a4 T21T22a5
1461	# 2T00T10a0 2T01T11a1 2T02T12a2 (T00T11 + T01T10)a3 (T00T12 + T02T10)a4 (T01T12 + T02T11)a5
1462	# 2T00T20a0 2T01T21a1 2T02T22a2 (T00T21 + T01T20)a3 (T00T22 + T02T20)a4 (T01T22 + T02T21)a5
1463	# 2T10T20a0 2T11T21a1 2T12T22a2 (T10T21 + T11T20)a3 (T10T22 + T12T20)a4 (T11T22 + T12T21)a5
1464	# Generated as symbolic code using:
1465	# import sym
1466	# A0, A1, A2, A3, A4, A5 = sym.symbols('A0, A1, A2, A3, A4, A5')
1467	# G = sym.Matrix([ [A0, A3/2., A4/2.], [A3/2., A1, A5/2.], [A4/2., A5/2., A2]])
1468	# transformation matrix
1469	# T00, T10, T20, T01, T11, T21, T02, T12, T22 = sym.symbols('T00, T10, T20, T01, T11, T21, T02, T12, T22')
1470	# Tr = sym.Matrix([ [T00, T10, T20], [T01, T11, T21], [T02, T12, T22],])
1471	# Gnew = (Tr.TG)Tr
1472
1473	#print('old A',G2lat.cell2A(oldPhase['General']['Cell'][1:7]))
1474	#print('new A',G2lat.cell2A(newPhase['General']['Cell'][1:7]))
1475
1476	#this is still incorrect for hex/trig/ortho/tetragonal --> monoclinic
1477
1478	# for iAnew,Asi in enumerate(['A0','A1','A2','A3','A4','A5']): # loop through A[i] for new cell
1479	# Nparm = str(npId) + '::' + Asi
1480	# if Nparm != SetUniqAj(npId,iAnew,nSGData):
1481	# continue # skip: Ai constrained from Aj or must be zero
1482	# multDict = {}
1483	# for iAorg in range(6):
1484	# cA = conMat[iAnew][iAorg] # coeff for A[i] in constraint matrix
1485	# if abs(cA) < 1.e-8: continue
1486	# parm = SetUniqAj(opId,iAorg,oSGData) # translate to unique A[i] in original cell
1487	# if not parm: continue # must be zero
1488	# # sum coeff
1489	# if parm in multDict:
1490	# multDict[parm] += cA
1491	# else:
1492	# multDict[parm] = cA
1493	# # any non-zero multipliers?
1494	# maxMult = 0
1495	# for i in multDict:
1496	# maxMult = max(maxMult,abs(multDict[i]))
1497	# if maxMult <= 0: # Nparm computes as zero; Fix this parameter
1498	# constraints['Phase'] += [[
1499	# [0.0,G2obj.G2VarObj(Nparm)],
1500	# None,None,'h']]
1501	# elif len(multDict) == 1: # create equivalence
1502	# key = list(multDict.keys())[0]
1503	# constraints['Phase'] += [[
1504	# [1.0,G2obj.G2VarObj(key)],
1505	# [multDict[key],G2obj.G2VarObj(Nparm)],
1506	# None,None,'e']]
1507	# else: # create constraint
1508	# constr = [[-1.0,G2obj.G2VarObj(Nparm)]]
1509	# for key in multDict:
1510	# constr += [[multDict[key],G2obj.G2VarObj(key)]]
1511	# constr += [0.0,None,'c']
1512	# constraints['Phase'] += [constr]
1513
1514	# constraints on HAP Scale, etc.
1515	for hId,hist in enumerate(UseList): #HAP - seems OK
1516	ohapkey = '%d:%d:'%(opId,hId)
1517	nhapkey = '%d:%d:'%(npId,hId)
1518	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1519	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1520	constraints['HAP'].append([DepCons,IndpCon,None,None,'e'])
1521	for name in ['Size;i','Mustrain;i']:
1522	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1523	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1524	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1525
1526	################################################################################
1527	#### Rigid bodies
1528	################################################################################
1529
1530	def UpdateRigidBodies(G2frame,data):
1531	'''Called when Rigid bodies tree item is selected.
1532	Displays the rigid bodies in the data window
1533	'''
1534	if not data.get('RBIds') or not data:
1535	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1536	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1537
1538	global resList,rbId
1539	Indx = {}
1540	resList = []
1541	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1542
1543	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1544	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1545	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1546	VectorRBDisplay = wx.Panel(VectorRB)
1547	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1548	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1549	ResidueRBDisplay = wx.Panel(ResidueRB)
1550	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1551
1552	def OnPageChanged(event):
1553	global resList
1554	resList = []
1555	if event: #page change event!
1556	page = event.GetSelection()
1557	else:
1558	page = G2frame.rbBook.GetSelection()
1559	G2frame.rbBook.ChangeSelection(page)
1560	text = G2frame.rbBook.GetPageText(page)
1561	if text == 'Vector rigid bodies':
1562	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1563	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1564	G2frame.Page = [page,'vrb']
1565	UpdateVectorRB()
1566	elif text == 'Residue rigid bodies':
1567	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1568	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1569	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1570	G2frame.Bind(wx.EVT_MENU, OnSaveRigidBody, id=G2G.wxID_RIGIDBODYSAVE)
1571	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1572	G2frame.Page = [page,'rrb']
1573	UpdateResidueRB()
1574
1575	def getMacroFile(macName):
1576	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1577	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1578	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1579	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1580	try:
1581	if dlg.ShowModal() == wx.ID_OK:
1582	macfile = dlg.GetPath()
1583	macro = open(macfile,'Ur')
1584	head = macro.readline()
1585	if macName not in head:
1586	print (head)
1587	print ('** ERROR - wrong restraint macro file selected, try again **')
1588	macro = []
1589	else: # cancel was pressed
1590	macro = []
1591	finally:
1592	dlg.Destroy()
1593	return macro #advanced past 1st line
1594
1595	def getTextFile():
1596	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', G2frame.LastGPXdir, '',
1597	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1598	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1599	wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1600	try:
1601	if dlg.ShowModal() == wx.ID_OK:
1602	txtfile = dlg.GetPath()
1603	ext = os.path.splitext(txtfile)[1]
1604	text = open(txtfile,'Ur')
1605	else: # cancel was pressed
1606	ext = ''
1607	text = []
1608	finally:
1609	dlg.Destroy()
1610	if 'ent' in ext:
1611	ext = '.pdb'
1612	return text,ext.lower()
1613
1614	def OnImportRigidBody(event):
1615	page = G2frame.rbBook.GetSelection()
1616	if 'Vector' in G2frame.rbBook.GetPageText(page):
1617	pass
1618	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1619	ImportResidueRB()
1620
1621	def OnSaveRigidBody(event):
1622	page = G2frame.rbBook.GetSelection()
1623	if 'Vector' in G2frame.rbBook.GetPageText(page):
1624	pass
1625	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1626	SaveResidueRB()
1627
1628	def AddVectorRB(event):
1629	AtInfo = data['Vector']['AtInfo']
1630	dlg = G2G.MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1631	if dlg.ShowModal() == wx.ID_OK:
1632	nAtoms,nTrans = dlg.GetValues()
1633	rbId = ran.randint(0,sys.maxsize)
1634	vecMag = [1.0 for i in range(nTrans)]
1635	vecRef = [False for i in range(nTrans)]
1636	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1637	rbTypes = ['C' for i in range(nAtoms)]
1638	Info = G2elem.GetAtomInfo('C')
1639	AtInfo['C'] = [Info['Drad'],Info['Color']]
1640	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1641	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1642	data['RBIds']['Vector'].append(rbId)
1643	dlg.Destroy()
1644	UpdateVectorRB()
1645
1646	def AddResidueRB(event):
1647	global rbId
1648	AtInfo = data['Residue']['AtInfo']
1649	macro = getMacroFile('rigid body')
1650	if not macro:
1651	return
1652	macStr = macro.readline()
1653	while macStr:
1654	items = macStr.split()
1655	if 'I' == items[0]:
1656	rbId = ran.randint(0,sys.maxsize)
1657	rbName = items[1]
1658	rbTypes = []
1659	rbXYZ = []
1660	rbSeq = []
1661	atNames = []
1662	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1663	for iAtm in range(nAtms):
1664	macStr = macro.readline().split()
1665	atName = macStr[0]
1666	atType = macStr[1]
1667	atNames.append(atName)
1668	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1669	rbTypes.append(atType)
1670	if atType not in AtInfo:
1671	Info = G2elem.GetAtomInfo(atType)
1672	AtInfo[atType] = [Info['Drad'],Info['Color']]
1673	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1674	for iSeq in range(nSeq):
1675	macStr = macro.readline().split()
1676	mSeq = int(macStr[0])
1677	for jSeq in range(mSeq):
1678	macStr = macro.readline().split()
1679	iBeg = int(macStr[0])-1
1680	iFin = int(macStr[1])-1
1681	angle = 0.0
1682	nMove = int(macStr[2])
1683	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1684	rbSeq.append([iBeg,iFin,angle,iMove])
1685	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1686	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1687	'SelSeq':[0,0],'useCount':0}
1688	data['RBIds']['Residue'].append(rbId)
1689	print ('Rigid body '+rbName+' added')
1690	macStr = macro.readline()
1691	macro.close()
1692	UpdateResidueRB()
1693
1694	def ImportResidueRB():
1695	global rbId
1696	AtInfo = data['Residue']['AtInfo']
1697	text,ext = getTextFile()
1698	if not text:
1699	return
1700	rbId = ran.randint(0,sys.maxsize)
1701	rbTypes = []
1702	rbXYZ = []
1703	atNames = []
1704	txtStr = text.readline()
1705	if 'xyz' in ext:
1706	txtStr = text.readline()
1707	txtStr = text.readline()
1708	elif 'mol2' in ext:
1709	while 'ATOM' not in txtStr:
1710	txtStr = text.readline()
1711	txtStr = text.readline()
1712	elif 'pdb' in ext:
1713	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1714	txtStr = text.readline()
1715	items = txtStr.split()
1716	nat = 1
1717	while len(items):
1718	if 'txt' in ext:
1719	atName = items[0]
1720	atType = items[1]
1721	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1722	elif 'xyz' in ext:
1723	atType = items[0]
1724	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1725	atName = '%s%d'%(atType,nat)
1726	elif 'mol2' in ext:
1727	atType = items[1]
1728	atName = items[1]+items[0]
1729	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1730	elif 'pdb' in ext:
1731	atType = items[-1]
1732	if not items[2][-1].isnumeric():
1733	atName = '%s%d'%(items[2],nat)
1734	else:
1735	atName = '5s'%items[2]
1736	xyz = txtStr[30:55].split()
1737	rbXYZ.append([float(x) for x in xyz])
1738	atNames.append(atName)
1739	rbTypes.append(atType)
1740	if atType not in AtInfo:
1741	Info = G2elem.GetAtomInfo(atType)
1742	AtInfo[atType] = [Info['Drad'],Info['Color']]
1743	txtStr = text.readline()
1744	if 'mol2' in ext and 'BOND' in txtStr:
1745	break
1746	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1747	break
1748	items = txtStr.split()
1749	nat += 1
1750	if len(atNames) < 3:
1751	G2G.G2MessageBox(G2frame,'Not enough atoms in rigid body; must be 3 or more')
1752	else:
1753	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1754	Xxyz = rbXYZ[1]
1755	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1756	Yxyz = rbXYZ[2]
1757	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1758	Mat = G2mth.getRBTransMat(X,Y)
1759	rbXYZ = np.inner(Mat,rbXYZ).T
1760	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1761	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1762	data['RBIds']['Residue'].append(rbId)
1763	print ('Rigid body UNKRB added')
1764	text.close()
1765	UpdateResidueRB()
1766
1767	def SaveResidueRB():
1768	global rbId
1769	pth = G2G.GetExportPath(G2frame)
1770	dlg = wx.FileDialog(G2frame, 'Choose PDB file for Atom XYZ', pth, '',
1771	'PDB files (.pdb)\|.pdb',wx.FD_SAVE\|wx.FD_OVERWRITE_PROMPT)
1772	try:
1773	if dlg.ShowModal() == wx.ID_OK:
1774	filename = dlg.GetPath()
1775	# make sure extension is .pkslst
1776	filename = os.path.splitext(filename)[0]+'.pdb'
1777	File = open(filename,'w')
1778	rbData = data['Residue'][rbId]
1779	for iat,xyz in enumerate(rbData['rbXYZ']):
1780	File.write('ATOM %6d %-4s%3s 1 %8.3f%8.3f%8.3f 1.00 0.00 %2s\n'%(
1781	iat,rbData['atNames'][iat],rbData['RBname'][:3],xyz[0],xyz[1],xyz[2],rbData['rbTypes'][iat]))
1782	File.close()
1783	print ('Atom XYZ saved to: '+filename)
1784	finally:
1785	dlg.Destroy()
1786
1787
1788	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1789	Radii = []
1790	for Atype in atTypes:
1791	Radii.append(AtInfo[Atype][0])
1792	Radii = np.array(Radii)
1793	Neigh = []
1794	Dx = XYZ-XYZ[Orig]
1795	dist = np.sqrt(np.sum(Dx**2,axis=1))
1796	sumR = Radii[Orig]+Radii
1797	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1798	for j in IndB[0]:
1799	if j != Orig and atTypes[j] != 'H':
1800	Neigh.append(atNames[j])
1801	return Neigh
1802
1803	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1804	NeighDict = {}
1805	for iat,xyz in enumerate(atNames):
1806	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1807	return NeighDict
1808
1809	def FindRiding(Orig,Pivot,NeighDict):
1810	riding = [Orig,Pivot]
1811	iAdd = 1
1812	new = True
1813	while new:
1814	newAtms = NeighDict[riding[iAdd]]
1815	for At in newAtms:
1816	new = False
1817	if At not in riding:
1818	riding.append(At)
1819	new = True
1820	iAdd += 1
1821	if iAdd < len(riding):
1822	new = True
1823	return riding[2:]
1824
1825	def OnDefineTorsSeq(event):
1826	global rbId
1827	rbData = data['Residue'][rbId]
1828	if not len(rbData):
1829	return
1830	atNames = rbData['atNames']
1831	AtInfo = data['Residue']['AtInfo']
1832	atTypes = rbData['rbTypes']
1833	XYZ = rbData['rbXYZ']
1834	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1835	TargList = []
1836	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1837	if dlg.ShowModal() == wx.ID_OK:
1838	Orig = dlg.GetSelection()
1839	TargList = neighDict[atNames[Orig]]
1840	dlg.Destroy()
1841	if not len(TargList):
1842	return
1843	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1844	if dlg.ShowModal() == wx.ID_OK:
1845	Piv = atNames.index(TargList[dlg.GetSelection()])
1846	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1847	Riding = []
1848	for atm in riding:
1849	Riding.append(atNames.index(atm))
1850	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1851	dlg.Destroy()
1852	UpdateResidueRB()
1853
1854	def UpdateVectorRB(Scroll=0):
1855	AtInfo = data['Vector']['AtInfo']
1856	refChoice = {}
1857	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1858	if GSASIIpath.GetConfigValue('debug'):
1859	print ('DBG_wx error: Rigid Body/Status not cleanly deleted after Refine')
1860	return
1861	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1862	def rbNameSizer(rbId,rbData):
1863
1864	def OnRBName(event):
1865	event.Skip()
1866	Obj = event.GetEventObject()
1867	rbData['RBname'] = Obj.GetValue()
1868
1869	def OnDelRB(event):
1870	Obj = event.GetEventObject()
1871	rbId = Indx[Obj.GetId()]
1872	if rbId in data['Vector']:
1873	del data['Vector'][rbId]
1874	data['RBIds']['Vector'].remove(rbId)
1875	rbData['useCount'] -= 1
1876	wx.CallAfter(UpdateVectorRB)
1877
1878	def OnPlotRB(event):
1879	Obj = event.GetEventObject()
1880	Obj.SetValue(False)
1881	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1882
1883	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1884	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1885	0,wx.ALIGN_CENTER_VERTICAL)
1886	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1887	Indx[RBname.GetId()] = rbId
1888	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1889	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1890	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1891	nameSizer.Add((5,0),)
1892	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1893	Indx[plotRB.GetId()] = rbId
1894	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1895	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1896	nameSizer.Add((5,0),)
1897	if not rbData['useCount']:
1898	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1899	Indx[delRB.GetId()] = rbId
1900	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1901	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1902	return nameSizer
1903
1904	def rbRefAtmSizer(rbId,rbData):
1905
1906	def OnRefSel(event):
1907	Obj = event.GetEventObject()
1908	iref = Indx[Obj.GetId()]
1909	sel = Obj.GetValue()
1910	rbData['rbRef'][iref] = atNames.index(sel)
1911	FillRefChoice(rbId,rbData)
1912
1913	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1914	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1915	rbRef = rbData.get('rbRef',[0,1,2,False])
1916	rbData['rbRef'] = rbRef
1917	if rbData['useCount']:
1918	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1919	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1920	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1921	else:
1922	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1923	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1924	for i in range(3):
1925	choices = [atNames[j] for j in refChoice[rbId][i]]
1926	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1927	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1928	refSel.SetValue(atNames[rbRef[i]])
1929	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1930	Indx[refSel.GetId()] = i
1931	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1932	return refAtmSizer
1933
1934	def rbVectMag(rbId,imag,rbData):
1935
1936	def OnRBVectorMag(event):
1937	event.Skip()
1938	Obj = event.GetEventObject()
1939	rbId,imag = Indx[Obj.GetId()]
1940	try:
1941	val = float(Obj.GetValue())
1942	if val <= 0.:
1943	raise ValueError
1944	rbData['VectMag'][imag] = val
1945	except ValueError:
1946	pass
1947	Obj.SetValue('%8.4f'%(val))
1948	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1949	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1950
1951	def OnRBVectorRef(event):
1952	Obj = event.GetEventObject()
1953	rbId,imag = Indx[Obj.GetId()]
1954	rbData['VectRef'][imag] = Obj.GetValue()
1955
1956	magSizer = wx.BoxSizer(wx.HORIZONTAL)
1957	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1958	0,wx.ALIGN_CENTER_VERTICAL)
1959	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1960	Indx[magValue.GetId()] = [rbId,imag]
1961	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1962	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1963	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1964	magSizer.Add((5,0),)
1965	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1966	magref.SetValue(rbData['VectRef'][imag])
1967	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1968	Indx[magref.GetId()] = [rbId,imag]
1969	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1970	return magSizer
1971
1972	def rbVectors(rbId,imag,mag,XYZ,rbData):
1973
1974	def TypeSelect(event):
1975	AtInfo = data['Vector']['AtInfo']
1976	r,c = event.GetRow(),event.GetCol()
1977	if vecGrid.GetColLabelValue(c) == 'Type':
1978	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1979	if PE.ShowModal() == wx.ID_OK:
1980	if PE.Elem != 'None':
1981	El = PE.Elem.strip().lower().capitalize()
1982	if El not in AtInfo:
1983	Info = G2elem.GetAtomInfo(El)
1984	AtInfo[El] = [Info['Drad'],Info['Color']]
1985	rbData['rbTypes'][r] = El
1986	vecGrid.SetCellValue(r,c,El)
1987	PE.Destroy()
1988	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1989
1990	def ChangeCell(event):
1991	r,c = event.GetRow(),event.GetCol()
1992	if r >= 0 and (0 <= c < 3):
1993	try:
1994	val = float(vecGrid.GetCellValue(r,c))
1995	rbData['rbVect'][imag][r][c] = val
1996	except ValueError:
1997	pass
1998	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1999	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
2000
2001	vecSizer = wx.BoxSizer()
2002	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
2003	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
2004	table = []
2005	rowLabels = []
2006	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
2007	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
2008	rowLabels.append(str(ivec))
2009	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2010	vecGrid = G2G.GSGrid(VectorRBDisplay)
2011	vecGrid.SetTable(vecTable, True)
2012	if 'phoenix' in wx.version():
2013	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
2014	else:
2015	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
2016	if not imag:
2017	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
2018	attr = wx.grid.GridCellAttr()
2019	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
2020	for c in range(3):
2021	vecGrid.SetColAttr(c, attr)
2022	for row in range(vecTable.GetNumberRows()):
2023	if imag:
2024	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
2025	for col in [4,5,6]:
2026	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
2027	# vecGrid.SetScrollRate(0,0)
2028	vecGrid.AutoSizeColumns(False)
2029	vecSizer.Add(vecGrid)
2030	return vecSizer
2031
2032	def FillRefChoice(rbId,rbData):
2033	choiceIds = [i for i in range(len(rbData['rbTypes']))]
2034
2035	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
2036	for i in range(3):
2037	choiceIds.remove(rbRef[i])
2038	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2039	for i in range(3):
2040	refChoice[rbId][i].append(rbRef[i])
2041	refChoice[rbId][i].sort()
2042
2043	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
2044	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
2045	for rbId in data['RBIds']['Vector']:
2046	if rbId != 'AtInfo':
2047	rbData = data['Vector'][rbId]
2048	FillRefChoice(rbId,rbData)
2049	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
2050	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
2051	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
2052	for imag,mag in enumerate(rbData['VectMag']):
2053	XYZ += mag*rbData['rbVect'][imag]
2054	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
2055	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
2056	VectorRBSizer.Add((5,5),0)
2057	data['Vector'][rbId]['rbXYZ'] = XYZ
2058	VectorRBSizer.Layout()
2059	VectorRBDisplay.SetSizer(VectorRBSizer,True)
2060	Size = VectorRBSizer.GetMinSize()
2061	Size[0] += 40
2062	Size[1] = max(Size[1],450) + 20
2063	VectorRBDisplay.SetSize(Size)
2064	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2065	VectorRB.Scroll(0,Scroll)
2066
2067	def UpdateResidueRB():
2068	'''Draw the contents of the Residue Rigid Body tab for Rigid Bodies tree entry
2069	'''
2070	global rbId
2071	def rbNameSizer(rbId,rbData):
2072
2073	def OnDelRB(event):
2074	Obj = event.GetEventObject()
2075	rbId = Indx[Obj.GetId()]
2076	if rbId in data['Residue']:
2077	del data['Residue'][rbId]
2078	data['RBIds']['Residue'].remove(rbId)
2079	wx.CallAfter(UpdateResidueRB)
2080
2081	def OnStripH(event):
2082	Obj = event.GetEventObject()
2083	rbId = Indx[Obj.GetId()]
2084	if rbId in data['Residue']:
2085	newNames = []
2086	newTypes = []
2087	newXYZ = []
2088	for i,atype in enumerate(rbData['rbTypes']):
2089	if atype != 'H':
2090	newNames.append(rbData['atNames'][i])
2091	newTypes.append(rbData['rbTypes'][i])
2092	newXYZ.append(rbData['rbXYZ'][i])
2093	rbData['atNames'] = newNames
2094	rbData['rbTypes'] = newTypes
2095	rbData['rbXYZ'] = newXYZ
2096	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2097	wx.CallAfter(UpdateResidueRB)
2098
2099	def OnPlotRB(event):
2100	Obj = event.GetEventObject()
2101	Obj.SetValue(False)
2102	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2103
2104	# start of rbNameSizer
2105	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
2106	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
2107	0,wx.ALIGN_CENTER_VERTICAL)
2108	nameSizer.Add(G2G.ValidatedTxtCtrl(ResidueRBDisplay,rbData,'RBname'),0,WACV)
2109	nameSizer.Add((5,0),)
2110	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
2111	Indx[plotRB.GetId()] = rbId
2112	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
2113	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
2114	nameSizer.Add((5,0),)
2115	if not rbData['useCount']:
2116	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
2117	Indx[delRB.GetId()] = rbId
2118	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
2119	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
2120	if 'H' in rbData['rbTypes']:
2121	stripH = wx.CheckBox(ResidueRBDisplay,-1,'Strip H-atoms?')
2122	Indx[stripH.GetId()] = rbId
2123	stripH.Bind(wx.EVT_CHECKBOX,OnStripH)
2124	nameSizer.Add(stripH,0,wx.ALIGN_CENTER_VERTICAL)
2125	return nameSizer
2126
2127	def rbResidues(rbId,rbData):
2128
2129	def TypeSelect(event):
2130	AtInfo = data['Residue']['AtInfo']
2131	r,c = event.GetRow(),event.GetCol()
2132	if vecGrid.GetColLabelValue(c) == 'Type':
2133	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
2134	if PE.ShowModal() == wx.ID_OK:
2135	if PE.Elem != 'None':
2136	El = PE.Elem.strip().lower().capitalize()
2137	if El not in AtInfo:
2138	Info = G2elem.GetAtomInfo(El)
2139	AtInfo[El] = [Info['Drad']['Color']]
2140	rbData['rbTypes'][r] = El
2141	vecGrid.SetCellValue(r,c,El)
2142	PE.Destroy()
2143
2144	def ChangeCell(event):
2145	r,c = event.GetRow(),event.GetCol()
2146	if r >= 0 and (0 <= c < 3):
2147	try:
2148	val = float(vecGrid.GetCellValue(r,c))
2149	rbData['rbXYZ'][r][c] = val
2150	except ValueError:
2151	pass
2152
2153	def RowSelect(event):
2154	r,c = event.GetRow(),event.GetCol()
2155	if c < 0: #only row clicks
2156	for vecgrid in resList:
2157	vecgrid.ClearSelection()
2158	vecGrid.SelectRow(r,True)
2159
2160	def OnRefSel(event):
2161
2162	Obj = event.GetEventObject()
2163	iref,res,jref = Indx[Obj.GetId()]
2164	sel = Obj.GetValue()
2165	ind = atNames.index(sel)
2166	if rbData['rbTypes'][ind] == 'H':
2167	G2G.G2MessageBox(G2frame,'You should not select an H-atom for rigid body orientation')
2168	rbData['rbRef'][iref] = ind
2169	FillRefChoice(rbId,rbData)
2170	for i,ref in enumerate(RefObjs[jref]):
2171	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
2172	ref.SetValue(atNames[rbData['rbRef'][i]])
2173	rbXYZ = rbData['rbXYZ']
2174	if not iref: #origin change
2175	rbXYZ -= rbXYZ[ind]
2176	#TODO - transform all atom XYZ by axis choices
2177	Xxyz = rbXYZ[rbData['rbRef'][1]]
2178	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
2179	Yxyz = rbXYZ[rbData['rbRef'][2]]
2180	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
2181	Mat = G2mth.getRBTransMat(X,Y)
2182	rbXYZ = np.inner(Mat,rbXYZ).T
2183	rbData['rbXYZ'] = rbXYZ
2184	res.ClearSelection()
2185	resTable = res.GetTable()
2186	for r in range(res.GetNumberRows()):
2187	row = resTable.GetRowValues(r)
2188	row[2:4] = rbXYZ[r]
2189	resTable.SetRowValues(r,row)
2190	res.ForceRefresh()
2191	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2192
2193	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
2194	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
2195	table = []
2196	rowLabels = []
2197	for ivec,xyz in enumerate(rbData['rbXYZ']):
2198	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
2199	rowLabels.append(str(ivec))
2200	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2201	vecGrid = G2G.GSGrid(ResidueRBDisplay)
2202	Indx[vecGrid.GetId()] = rbId
2203	resList.append(vecGrid)
2204	vecGrid.SetTable(vecTable, True)
2205	if 'phoenix' in wx.version():
2206	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
2207	else:
2208	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
2209	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
2210	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
2211	attr = wx.grid.GridCellAttr()
2212	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
2213	for c in range(3):
2214	vecGrid.SetColAttr(c, attr)
2215	for row in range(vecTable.GetNumberRows()):
2216	for col in range(5):
2217	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
2218	vecGrid.AutoSizeColumns(False)
2219	vecSizer = wx.BoxSizer()
2220	vecSizer.Add(vecGrid)
2221
2222	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
2223	atNames = rbData['atNames']
2224	rbRef = rbData['rbRef']
2225	if rbData['rbRef'][3] or rbData['useCount']:
2226	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2227	'Orientation reference non-H atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
2228	atNames[rbRef[1]],atNames[rbRef[2]])),0)
2229	else:
2230	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2231	'Orientation reference non-H atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
2232	refObj = [0,0,0]
2233	for i in range(3):
2234	choices = [atNames[j] for j in refChoice[rbId][i]]
2235	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
2236	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2237	refSel.SetValue(atNames[rbRef[i]])
2238	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
2239	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
2240	refObj[i] = refSel
2241	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
2242	RefObjs.append(refObj)
2243
2244	mainSizer = wx.BoxSizer(wx.VERTICAL)
2245	mainSizer.Add(refAtmSizer)
2246	mainSizer.Add(vecSizer)
2247	return mainSizer
2248
2249	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
2250
2251	def ChangeAngle(event):
2252	event.Skip()
2253	Obj = event.GetEventObject()
2254	rbId,Seq = Indx[Obj.GetId()][:2]
2255	val = Seq[2]
2256	try:
2257	val = float(Obj.GetValue())
2258	Seq[2] = val
2259	except ValueError:
2260	pass
2261	Obj.SetValue('%8.2f'%(val))
2262	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
2263
2264	def OnRadBtn(event):
2265	Obj = event.GetEventObject()
2266	Seq,iSeq,angId = Indx[Obj.GetId()]
2267	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
2268	angSlide.SetValue(int(100*Seq[2]))
2269
2270	def OnDelBtn(event):
2271	Obj = event.GetEventObject()
2272	rbId,Seq = Indx[Obj.GetId()]
2273	data['Residue'][rbId]['rbSeq'].remove(Seq)
2274	wx.CallAfter(UpdateResidueRB)
2275
2276	seqSizer = wx.FlexGridSizer(0,5,2,2)
2277	seqSizer.AddGrowableCol(3,0)
2278	iBeg,iFin,angle,iMove = Seq
2279	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2280	if not iSeq:
2281	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2282	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2283	else:
2284	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2285	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2286	seqSizer.Add(radBt)
2287	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2288	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2289	seqSizer.Add(delBt)
2290	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2291	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2292	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2293	Indx[delBt.GetId()] = [rbId,Seq]
2294	Indx[ang.GetId()] = [rbId,Seq,ang]
2295	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2296	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2297	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2298	atms = ''
2299	for i in iMove:
2300	atms += ' %s,'%(atNames[i])
2301	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2302	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2303	return seqSizer
2304
2305	def SlideSizer():
2306
2307	def OnSlider(event):
2308	Obj = event.GetEventObject()
2309	rbData = Indx[Obj.GetId()]
2310	iSeq,angId = rbData['SelSeq']
2311	val = float(Obj.GetValue())/100.
2312	rbData['rbSeq'][iSeq][2] = val
2313	Indx[angId][2].SetValue('%8.2f'%(val))
2314	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2315
2316	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2317	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2318	iSeq,angId = rbData['SelSeq']
2319	angSlide = wx.Slider(ResidueRBDisplay,-1,
2320	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2321	style=wx.SL_HORIZONTAL)
2322	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2323	Indx[angSlide.GetId()] = rbData
2324	slideSizer.Add(angSlide,0)
2325	return slideSizer,angSlide
2326
2327	def FillRefChoice(rbId,rbData):
2328	choiceIds = [i for i in range(len(rbData['atNames']))]
2329	for seq in rbData['rbSeq']:
2330	for i in seq[3]:
2331	try:
2332	choiceIds.remove(i)
2333	except ValueError:
2334	pass
2335	rbRef = rbData['rbRef']
2336	for i in range(3):
2337	try:
2338	choiceIds.remove(rbRef[i])
2339	except ValueError:
2340	pass
2341	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2342	for i in range(3):
2343	refChoice[rbId][i].append(rbRef[i])
2344	refChoice[rbId][i].sort()
2345
2346	def OnSelect(event):
2347	global rbId
2348	rbname = rbchoice[select.GetSelection()]
2349	rbId = RBnames[rbname]
2350	wx.CallLater(100,UpdateResidueRB)
2351
2352	#----- beginning of UpdateResidueRB -----------------------------------------------
2353	AtInfo = data['Residue']['AtInfo']
2354	refChoice = {}
2355	RefObjs = []
2356
2357	GS = ResidueRBDisplay.GetSizer()
2358	if GS:
2359	try: #get around a c++ error in wx 4.0; doing is again seems to be OK
2360	GS.Clear(True)
2361	except:
2362	GS.Clear(True)
2363
2364	RBnames = {}
2365	for rbid in data['RBIds']['Residue']:
2366	RBnames.update({data['Residue'][rbid]['RBname']:rbid,})
2367	if not RBnames:
2368	return
2369	rbchoice = list(RBnames.keys())
2370	if GS:
2371	ResidueRBSizer = GS
2372	else:
2373	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2374	if len(RBnames) > 1:
2375	selSizer = wx.BoxSizer(wx.HORIZONTAL)
2376	selSizer.Add(wx.StaticText(ResidueRBDisplay,label=' Select residue to view:'),0)
2377	rbchoice.sort()
2378	select = wx.ComboBox(ResidueRBDisplay,choices=rbchoice)
2379	select.Bind(wx.EVT_COMBOBOX,OnSelect)
2380	selSizer.Add(select,0)
2381	ResidueRBSizer.Add(selSizer,0)
2382	try:
2383	if not rbId:
2384	rbId = RBnames[rbchoice[0]]
2385	except NameError:
2386	rbId = RBnames[rbchoice[0]]
2387	rbData = data['Residue'][rbId]
2388	FillRefChoice(rbId,rbData)
2389	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2390	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2391	ResidueRBSizer.Add((5,5),0)
2392	if rbData['rbSeq']:
2393	slideSizer,angSlide = SlideSizer()
2394	if len(rbData['rbSeq']):
2395	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2396	'Sel Del Bond Angle Riding atoms'),
2397	0,wx.ALIGN_CENTER_VERTICAL)
2398	for iSeq,Seq in enumerate(rbData['rbSeq']):
2399	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2400	if rbData['rbSeq']:
2401	ResidueRBSizer.Add(slideSizer,)
2402
2403	ResidueRBSizer.Add((5,25),)
2404	ResidueRBSizer.Layout()
2405	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2406	ResidueRBDisplay.SetAutoLayout(True)
2407	Size = ResidueRBSizer.GetMinSize()
2408	ResidueRBDisplay.SetSize(Size)
2409
2410	Size[0] += 40
2411	Size[1] = max(Size[1],450) + 20
2412	ResidueRB.SetSize(Size)
2413	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2414	G2frame.dataWindow.SendSizeEvent()
2415
2416	ResidueRBDisplay.Show()
2417
2418	def SetStatusLine(text):
2419	G2frame.GetStatusBar().SetStatusText(text,1)
2420
2421	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2422	SetStatusLine('')
2423	UpdateVectorRB()
2424	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2425	wx.CallAfter(OnPageChanged,None)
2426
2427	def ShowIsoDistortCalc(G2frame,phase=None):
2428	'''Compute the ISODISTORT mode values from the current coordinates.
2429	Called in response to the (Phase/Atoms tab) AtomCompute or
2430	Constraints/Edit Constr. "Show ISODISTORT modes" menu item, which
2431	should be enabled only when Phase['ISODISTORT'] is defined.
2432	'''
2433	def _onClose(event):
2434	dlg.EndModal(wx.ID_CANCEL)
2435	def fmtHelp(item,fullname):
2436	helptext = "A new variable"
2437	if item[-3]:
2438	helptext += " named "+str(item[-3])
2439	helptext += " is a linear combination of the following parameters:\n"
2440	first = True
2441	for term in item[:-3]:
2442	line = ''
2443	var = str(term[1])
2444	m = term[0]
2445	if first:
2446	first = False
2447	line += ' = '
2448	else:
2449	if m >= 0:
2450	line += ' + '
2451	else:
2452	line += ' - '
2453	m = abs(m)
2454	line += '%.3f*%s '%(m,var)
2455	varMean = G2obj.fmtVarDescr(var)
2456	helptext += "\n" + line + " ("+ varMean + ")"
2457	helptext += '\n\nISODISTORT full name: '+str(fullname)
2458	return helptext
2459
2460	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree() # init for constraint
2461	isophases = [p for p in Phases if 'ISODISTORT' in Phases[p]]
2462
2463	if not isophases:
2464	G2frame.ErrorDialog('no ISODISTORT phases',
2465	'Unexpected error: no ISODISTORT phases')
2466	return
2467	if phase and phase not in isophases:
2468	G2frame.ErrorDialog('not ISODISTORT phase',
2469	'Unexpected error: selected phase is not an ISODISTORT phase')
2470	print('Unexpected error: selected phase is not an ISODISTORT phase',
2471	phase,isophases)
2472	elif not phase and len(isophases) == 1:
2473	phase = isophases[0]
2474	elif not phase:
2475	dlg = wx.SingleChoiceDialog(G2frame,'Select phase from ISODISTORT phases',
2476	'Select Phase',isophases)
2477	if dlg.ShowModal() == wx.ID_OK:
2478	sel = dlg.GetSelection()
2479	phase = isophases[sel]
2480	else:
2481	return
2482	# if len(data.get('Histograms',[])) == 0:
2483	# G2frame.ErrorDialog(
2484	# 'No data',
2485	# 'Sorry, this computation requires that a histogram first be added to the phase'
2486	# )
2487	# return
2488
2489	covdata = G2frame.GPXtree.GetItemPyData(
2490	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Covariance'))
2491	# make a lookup table for named NewVar Phase constraints
2492	sub = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
2493	Constraints = G2frame.GPXtree.GetItemPyData(sub)
2494	constDict = {}
2495	for c in Constraints['Phase']:
2496	if c[-1] != 'f' or not c[-3]: continue
2497	constDict[str(c[-3])] = c
2498
2499	parmDict,varyList = G2frame.MakeLSParmDict()
2500
2501	dlg = wx.Dialog(G2frame,wx.ID_ANY,'ISODISTORT mode values',#size=(630,400),
2502	style=wx.DEFAULT_DIALOG_STYLE\|wx.RESIZE_BORDER)
2503	mainSizer = wx.BoxSizer(wx.VERTICAL)
2504	if 'ISODISTORT' not in Phases[phase]:
2505	G2frame.ErrorDialog('not ISODISTORT phase',
2506	'Unexpected error: selected phase is not an ISODISTORT phase')
2507	return
2508	data = Phases[phase]
2509	ISO = data['ISODISTORT']
2510	mainSizer.Add(wx.StaticText(dlg,wx.ID_ANY,
2511	'ISODISTORT mode computation for cordinates in phase '+
2512	str(data['General'].get('Name'))))
2513	aSizer = wx.BoxSizer(wx.HORIZONTAL)
2514	panel1 = wxscroll.ScrolledPanel(
2515	dlg, wx.ID_ANY,#size=(100,200),
2516	style = wx.TAB_TRAVERSAL\|wx.SUNKEN_BORDER)
2517	subSizer1 = wx.FlexGridSizer(cols=2,hgap=5,vgap=2)
2518	panel2 = wxscroll.ScrolledPanel(
2519	dlg, wx.ID_ANY,#size=(100,200),
2520	style = wx.TAB_TRAVERSAL\|wx.SUNKEN_BORDER)
2521	subSizer2 = wx.FlexGridSizer(cols=3,hgap=5,vgap=2)
2522	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,'Parameter name '))
2523	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,' value'),0,wx.ALIGN_RIGHT)
2524	subSizer2.Add((-1,-1))
2525	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,'Mode name '))
2526	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,' value'),0,wx.ALIGN_RIGHT)
2527	# ISODISTORT displacive modes
2528	if 'G2VarList' in ISO:
2529	deltaList = []
2530	for gv,Ilbl in zip(ISO['G2VarList'],ISO['IsoVarList']):
2531	dvar = gv.varname()
2532	var = dvar.replace('::dA','::A')
2533	albl = Ilbl[:Ilbl.rfind('_')]
2534	v = Ilbl[Ilbl.rfind('_')+1:]
2535	pval = ISO['ParentStructure'][albl][['dx','dy','dz'].index(v)]
2536	if var in parmDict:
2537	cval = parmDict[var][0]
2538	else:
2539	dlg.EndModal(wx.ID_CANCEL)
2540	G2frame.ErrorDialog('Atom not found',"No value found for parameter "+str(var))
2541	return
2542	deltaList.append(cval-pval)
2543	modeVals = np.inner(ISO['Var2ModeMatrix'],deltaList)
2544	for lbl,xyz,var,val,norm,G2mode in zip(
2545	ISO['IsoVarList'],deltaList,
2546	ISO['IsoModeList'],modeVals,ISO['NormList'],ISO['G2ModeList'] ):
2547	#GSASIIpath.IPyBreak()
2548	if str(G2mode) in constDict:
2549	ch = G2G.HelpButton(panel2,fmtHelp(constDict[str(G2mode)],var))
2550	subSizer2.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
2551	else:
2552	subSizer2.Add((-1,-1))
2553	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,str(lbl)))
2554	try:
2555	value = G2py3.FormatSigFigs(xyz)
2556	except TypeError:
2557	value = str(xyz)
2558	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,value),0,wx.ALIGN_RIGHT)
2559	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,str(var)))
2560	try:
2561	value = G2py3.FormatSigFigs(val/norm)
2562	if 'varyList' in covdata:
2563	if str(G2mode) in covdata['varyList']:
2564	sig = covdata['sig'][covdata['varyList'].index(str(G2mode))]
2565	value = G2mth.ValEsd(val/norm,sig/norm)
2566	except TypeError:
2567	value = '?'
2568	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,value),0,wx.ALIGN_RIGHT)
2569	#GSASIIpath.IPyBreak()
2570	# ISODISTORT occupancy modes
2571	if 'G2OccVarList' in ISO:
2572	deltaList = []
2573	for gv,Ilbl in zip(ISO['G2OccVarList'],ISO['OccVarList']):
2574	var = gv.varname()
2575	albl = Ilbl[:Ilbl.rfind('_')]
2576	pval = ISO['BaseOcc'][albl]
2577	if var in parmDict:
2578	cval = parmDict[var][0]
2579	else:
2580	dlg.EndModal(wx.ID_CANCEL)
2581	G2frame.ErrorDialog('Atom not found',"No value found for parameter "+str(var))
2582	return
2583	deltaList.append(cval-pval)
2584	modeVals = np.inner(ISO['Var2OccMatrix'],deltaList)
2585	for lbl,delocc,var,val,norm,G2mode in zip(
2586	ISO['OccVarList'],deltaList,
2587	ISO['OccModeList'],modeVals,ISO['OccNormList'],ISO['G2OccModeList']):
2588	if str(G2mode) in constDict:
2589	ch = G2G.HelpButton(panel2,fmtHelp(constDict[str(G2mode)],var))
2590	subSizer2.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
2591	else:
2592	subSizer2.Add((-1,-1))
2593	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,str(lbl)))
2594	try:
2595	value = G2py3.FormatSigFigs(delocc)
2596	except TypeError:
2597	value = str(delocc)
2598	subSizer1.Add(wx.StaticText(panel1,wx.ID_ANY,value),0,wx.ALIGN_RIGHT)
2599	#subSizer.Add((10,-1))
2600	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,str(var)))
2601	try:
2602	value = G2py3.FormatSigFigs(val/norm)
2603	if 'varyList' in covdata:
2604	if str(G2mode) in covdata['varyList']:
2605	sig = covdata['sig'][covdata['varyList'].index(str(G2mode))]
2606	value = G2mth.ValEsd(val/norm,sig/norm)
2607	except TypeError:
2608	value = '?'
2609	subSizer2.Add(wx.StaticText(panel2,wx.ID_ANY,value),0,wx.ALIGN_RIGHT)
2610
2611	# finish up ScrolledPanel
2612	panel1.SetSizer(subSizer1)
2613	panel2.SetSizer(subSizer2)
2614	panel1.SetAutoLayout(1)
2615	panel1.SetupScrolling()
2616	panel2.SetAutoLayout(1)
2617	panel2.SetupScrolling()
2618	# Allow window to be enlarged but not made smaller
2619	dlg.SetSizer(mainSizer)
2620	w1,l1 = subSizer1.GetSize()
2621	w2,l2 = subSizer2.GetSize()
2622	panel1.SetMinSize((w1+10,200))
2623	panel2.SetMinSize((w2+20,200))
2624	aSizer.Add(panel1,1, wx.ALL\|wx.EXPAND,1)
2625	aSizer.Add(panel2,2, wx.ALL\|wx.EXPAND,1)
2626	mainSizer.Add(aSizer,1, wx.ALL\|wx.EXPAND,1)
2627
2628	# make OK button
2629	btnsizer = wx.BoxSizer(wx.HORIZONTAL)
2630	btn = wx.Button(dlg, wx.ID_CLOSE)
2631	btn.Bind(wx.EVT_BUTTON,_onClose)
2632	btnsizer.Add(btn)
2633	mainSizer.Add(btnsizer, 0, wx.ALIGN_CENTER\|wx.ALL, 5)
2634
2635	mainSizer.Fit(dlg)
2636	dlg.SetMinSize(dlg.GetSize())
2637	dlg.ShowModal()
2638	dlg.Destroy()

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