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source: trunk/GSASIIconstrGUI.py @ 3588

Last change on this file since 3588 was 3588, checked in by vondreele, 5 years ago
fix old style wx.CHANGE_DIR to wx.DR_CHANGE_DIR in several places. fix save plot bug jpeg can not be RGBA but only RGB - simplify code as distinction between jpeg & others isn't
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1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2018-09-07 14:10:11 +0000 (Fri, 07 Sep 2018) $
5	# $Author: vondreele $
6	# $Revision: 3588 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 3588 2018-09-07 14:10:11Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIconstrGUI: Constraint GUI routines
12	------------------------------------------
13
14	Used to define constraints and rigid bodies.
15
16	'''
17	from __future__ import division, print_function
18	import sys
19	import wx
20	import wx.grid as wg
21	import random as ran
22	import numpy as np
23	import numpy.ma as ma
24	import numpy.linalg as nl
25	import os.path
26	import GSASIIpath
27	GSASIIpath.SetVersionNumber("$Revision: 3588 $")
28	import GSASIIElem as G2elem
29	import GSASIIElemGUI as G2elemGUI
30	import GSASIIstrIO as G2stIO
31	import GSASIImapvars as G2mv
32	import GSASIImath as G2mth
33	import GSASIIlattice as G2lat
34	import GSASIIdataGUI as G2gd
35	import GSASIIctrlGUI as G2G
36	import GSASIIplot as G2plt
37	import GSASIIobj as G2obj
38	import GSASIIspc as G2spc
39	VERY_LIGHT_GREY = wx.Colour(235,235,235)
40
41	class ConstraintDialog(wx.Dialog):
42	'''Window to edit Constraint values
43	'''
44	def __init__(self,parent,title,text,data,separator='*',varname="",varyflag=False):
45	wx.Dialog.__init__(self,parent,-1,'Edit '+title,
46	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
47	self.data = data[:]
48	self.newvar = [varname,varyflag]
49	panel = wx.Panel(self)
50	mainSizer = wx.BoxSizer(wx.VERTICAL)
51	topLabl = wx.StaticText(panel,-1,text)
52	mainSizer.Add((10,10),1)
53	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
54	mainSizer.Add((10,10),1)
55	dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2)
56	self.OkBtn = wx.Button(panel,wx.ID_OK)
57	for id in range(len(self.data)):
58	lbl1 = lbl = str(self.data[id][1])
59	if lbl[-1] != '=': lbl1 = lbl + ' ' + separator + ' '
60	name = wx.StaticText(panel,wx.ID_ANY,lbl1,
61	style=wx.ALIGN_RIGHT)
62	scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0,
63	typeHint=float,
64	OKcontrol=self.DisableOK)
65	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
66	dataGridSizer.Add(scale,0,wx.RIGHT,3)
67	if ':' in lbl:
68	dataGridSizer.Add(
69	wx.StaticText(panel,-1,G2obj.fmtVarDescr(lbl)),
70	0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
71	else:
72	dataGridSizer.Add((-1,-1))
73	if title == 'New Variable':
74	name = wx.StaticText(panel,wx.ID_ANY,"New variable's\nname (optional)",
75	style=wx.ALIGN_CENTER)
76	scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0,
77	typeHint=str,notBlank=False)
78	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
79	dataGridSizer.Add(scale,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
80	self.refine = wx.CheckBox(panel,label='Refine?')
81	self.refine.SetValue(self.newvar[1]==True)
82	self.refine.Bind(wx.EVT_CHECKBOX, self.OnCheckBox)
83	dataGridSizer.Add(self.refine,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
84
85	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
86	self.OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
87	self.OkBtn.SetDefault()
88	cancelBtn = wx.Button(panel,wx.ID_CANCEL)
89	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
90	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
91	btnSizer.Add((20,20),1)
92	btnSizer.Add(self.OkBtn)
93	btnSizer.Add((20,20),1)
94	btnSizer.Add(cancelBtn)
95	btnSizer.Add((20,20),1)
96
97	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
98	panel.SetSizer(mainSizer)
99	panel.Fit()
100	self.Fit()
101	self.CenterOnParent()
102
103	def DisableOK(self,setting):
104	if setting:
105	self.OkBtn.Enable()
106	else:
107	self.OkBtn.Disable()
108
109	def OnCheckBox(self,event):
110	self.newvar[1] = self.refine.GetValue()
111
112	def OnOk(self,event):
113	parent = self.GetParent()
114	parent.Raise()
115	self.EndModal(wx.ID_OK)
116
117	def OnCancel(self,event):
118	parent = self.GetParent()
119	parent.Raise()
120	self.EndModal(wx.ID_CANCEL)
121
122	def GetData(self):
123	return self.data
124
125	################################################################################
126	##### Constraints
127	################################################################################
128
129	def UpdateConstraints(G2frame,data):
130	'''Called when Constraints tree item is selected.
131	Displays the constraints in the data window
132	'''
133	if not data:
134	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
135	if 'Global' not in data: #patch
136	data['Global'] = []
137	# DEBUG code ########################################
138	#import GSASIIconstrGUI
139	#reload(GSASIIconstrGUI)
140	#reload(G2obj)
141	#reload(G2stIO)
142	#import GSASIIstrMain
143	#reload(GSASIIstrMain)
144	#reload(G2mv)
145	#reload(G2gd)
146	###################################################
147	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
148	if not len(Phases) or not len(Histograms):
149	dlg = wx.MessageDialog(G2frame,'You need both phases and histograms to see Constraints',
150	'No phases or histograms')
151	dlg.CenterOnParent()
152	dlg.ShowModal()
153	dlg.Destroy()
154	return
155	G2obj.IndexAllIds(Histograms,Phases)
156	##################################################################################
157	# patch: convert old-style (str) variables in constraints to G2VarObj objects
158	for key,value in data.items():
159	if key.startswith('_'): continue
160	j = 0
161	for cons in value:
162	#print cons # DEBUG
163	for i in range(len(cons[:-3])):
164	if type(cons[i][1]) is str:
165	cons[i][1] = G2obj.G2VarObj(cons[i][1])
166	j += 1
167	if j:
168	print (str(key) + ': '+str(j)+' variable(s) as strings converted to objects')
169	##################################################################################
170	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
171	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
172	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
173	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
174	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','waveType','Vol','isMag',]
175	globalList = list(rbDict.keys())
176	globalList.sort()
177	try:
178	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
179	except KeyError:
180	G2frame.ErrorDialog('Constraint Error','Constraints cannot be set until a cycle of least squares'+
181	'has been run.\nWe suggest you refine a scale factor.')
182	return
183
184	# create a list of the phase variables
185	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
186	phaseList = []
187	for item in phaseDict:
188	if item.split(':')[2] not in badPhaseParms:
189	phaseList.append(item)
190	phaseList.sort()
191	phaseAtNames = {}
192	phaseAtTypes = {}
193	TypeList = []
194	for item in phaseList:
195	Split = item.split(':')
196	if Split[2][:2] in ['AU','Af','dA','AM']:
197	Id = int(Split[0])
198	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
199	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
200	if phaseAtTypes[item] not in TypeList:
201	TypeList.append(phaseAtTypes[item])
202	else:
203	phaseAtNames[item] = ''
204	phaseAtTypes[item] = ''
205
206	# create a list of the hist*phase variables
207	seqList = G2frame.testSeqRefineMode()
208	if seqList: # for sequential refinement, only process 1st histgram in list
209	histDict = {seqList[0]:Histograms[seqList[0]]}
210	else:
211	histDict = Histograms
212	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False,resetRefList=False)
213	hapList = sorted([i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)])
214	if seqList: # convert histogram # to wildcard
215	wildList = [] # list of variables with "*" for histogram number
216	for i in hapList:
217	s = i.split(':')
218	if s[1] == "": continue
219	s[1] = '*'
220	sj = ':'.join(s)
221	if sj not in wildList: wildList.append(sj)
222	hapList = wildList
223	histVary,histDict,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
224	histList = []
225	for item in histDict:
226	if item.split(':')[2] not in ['Omega','Type','Chi','Phi',
227	'Azimuth','Gonio. radius',
228	'Lam1','Lam2','Back','Temperature','Pressure',
229	'FreePrm1','FreePrm2','FreePrm3',
230	]:
231	histList.append(item)
232	histList.sort()
233	if seqList: # convert histogram # to wildcard
234	wildList = [] # list of variables with "*" for histogram number
235	for i in histList:
236	s = i.split(':')
237	if s[1] == "": continue
238	s[1] = '*'
239	sj = ':'.join(s)
240	if sj not in wildList: wildList.append(sj)
241	histList = wildList
242	Indx = {}
243	G2frame.Page = [0,'phs']
244
245	def FindEquivVarb(name,nameList):
246	'Creates a list of variables appropriate to constrain with name'
247	outList = []
248	#phlist = []
249	items = name.split(':')
250	namelist = [items[2],]
251	if 'dA' in name:
252	namelist = ['dAx','dAy','dAz']
253	elif 'AU' in name:
254	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
255	elif 'AM' in name:
256	namelist = ['AMx','AMy','AMz']
257	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
258	namelist = ['A0','A1','A2','A3','A4','A5']
259	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
260	namelist = ['D11','D22','D33','D12','D13','D23']
261	elif 'Tm' in name:
262	namelist = ['Tmin','Tmax']
263	elif 'RB' in name:
264	rbfx = 'RB'+items[2][2]
265	if 'T' in name and 'Tr' not in name:
266	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
267	if 'L' in name:
268	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
269	if 'S' in name:
270	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
271	if 'U' in name:
272	namelist = [rbfx+'U',]
273
274	for item in nameList:
275	keys = item.split(':')
276	#if keys[0] not in phlist:
277	# phlist.append(keys[0])
278	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
279	keys[1] = '*'
280	mitem = ':'.join(keys)
281	if mitem == name: continue
282	if mitem not in outList: outList.append(mitem)
283	elif keys[2] in namelist and item != name:
284	outList.append(item)
285	return outList
286
287	def SelectVarbs(page,FrstVarb,varList,legend,constType):
288	'''Select variables used in constraints after one variable has
289	been selected. This routine determines the appropriate variables to be
290	used based on the one that has been selected and asks for more to be added.
291
292	It then creates the constraint and adds it to the constraints list.
293
294	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
295	OnAddHold)
296
297	:param list page: defines calling page -- type of variables to be used
298	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
299	:param list varList: list of other appropriate variables to select from
300	:param str legend: header for selection dialog
301	:param str constType: type of constraint to be generated
302	:returns: a constraint, as defined in
303	:ref:`GSASIIobj <Constraint_definitions_table>`
304	'''
305	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
306	meaning = G2obj.getDescr(FrstVarb.name)
307	if not meaning:
308	meaning = "(no definition found!)"
309	l = str(FrstVarb).split(':')
310	# make lists of phases & histograms to iterate over
311	phaselist = [l[0]]
312	if l[0]:
313	phaselbl = ['phase #'+l[0]]
314	if len(Phases) > 1:
315	phaselist += ['all']
316	phaselbl += ['all phases']
317	else:
318	phaselbl = ['']
319	histlist = [l[1]]
320	if l[1] == '*':
321	pass
322	elif l[1]:
323	histlbl = ['histogram #'+l[1]]
324	if len(Histograms) > 1:
325	histlist += ['all']
326	histlbl += ['all histograms']
327	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
328	i = 0
329	for hist in Histograms:
330	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
331	if i > 1:
332	histlist += ['all='+typ]
333	histlbl += ['all '+typ+' histograms']
334	else:
335	histlbl = ['']
336	# make a list of equivalent parameter names
337	nameList = [FrstVarb.name]
338	for var in varList:
339	nam = var.split(":")[2]
340	if nam not in nameList: nameList += [nam]
341	# add "wild-card" names to the list of variables
342	if l[1] == '*':
343	pass
344	elif page[1] == 'phs':
345	if 'RB' in FrstVarb.name:
346	pass
347	elif FrstVarb.atom is None:
348	for nam in nameList:
349	for ph,plbl in zip(phaselist,phaselbl):
350	if plbl: plbl = 'For ' + plbl
351	var = ph+"::"+nam
352	if var == str(FrstVarb) or var in varList: continue
353	varList += [var]
354	choices.append([var,plbl,meaning])
355	else:
356	for nam in nameList:
357	for ph,plbl in zip(phaselist,phaselbl):
358	if plbl: plbl = ' in ' + plbl
359	for atype in ['']+TypeList:
360	if atype:
361	albl = "For "+atype+" atoms"
362	akey = "all="+atype
363	else:
364	albl = "For all atoms"
365	akey = "all"
366	var = ph+"::"+nam+":"+akey
367	if var == str(FrstVarb) or var in varList: continue
368	varList += [var]
369	choices.append([var,albl+plbl,meaning])
370	elif page[1] == 'hap':
371	if FrstVarb.name == "Scale":
372	meaning = "Phase fraction"
373	for nam in nameList:
374	for ph,plbl in zip(phaselist,phaselbl):
375	if plbl: plbl = 'For ' + plbl
376	for hst,hlbl in zip(histlist,histlbl):
377	if hlbl:
378	if plbl:
379	hlbl = ' in ' + hlbl
380	else:
381	hlbl = 'For ' + hlbl
382	var = ph+":"+hst+":"+nam
383	if var == str(FrstVarb) or var in varList: continue
384	varList += [var]
385	choices.append([var,plbl+hlbl,meaning])
386	elif page[1] == 'hst':
387	if FrstVarb.name == "Scale":
388	meaning = "Scale factor"
389	for nam in nameList:
390	for hst,hlbl in zip(histlist,histlbl):
391	if hlbl:
392	hlbl = 'For ' + hlbl
393	var = ":"+hst+":"+nam
394	if var == str(FrstVarb) or var in varList: continue
395	varList += [var]
396	choices.append([var,hlbl,meaning])
397	elif page[1] == 'glb' or page[1] == 'sym':
398	pass
399	else:
400	raise Exception('Unknown constraint page '+ page[1])
401	if len(choices):
402	l1 = l2 = 1
403	for i1,i2,i3 in choices:
404	l1 = max(l1,len(i1))
405	l2 = max(l2,len(i2))
406	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
407	atchoices = [fmt.format(*i1) for i1 in choices] # reformat list as str with columns
408	dlg = G2G.G2MultiChoiceDialog(
409	G2frame,legend,
410	'Constrain '+str(FrstVarb)+' with...',atchoices,
411	toggle=False,size=(625,400),monoFont=True)
412	dlg.CenterOnParent()
413	res = dlg.ShowModal()
414	Selections = dlg.GetSelections()[:]
415	dlg.Destroy()
416	if res != wx.ID_OK: return []
417	if len(Selections) == 0:
418	dlg = wx.MessageDialog(
419	G2frame,
420	'No variables were selected to include with '+str(FrstVarb),
421	'No variables')
422	dlg.CenterOnParent()
423	dlg.ShowModal()
424	dlg.Destroy()
425	return []
426	else:
427	dlg = wx.MessageDialog(
428	G2frame,
429	'There are no appropriate variables to include with '+str(FrstVarb),
430	'No variables')
431	dlg.CenterOnParent()
432	dlg.ShowModal()
433	dlg.Destroy()
434	return []
435	# now process the variables provided by the user
436	varbs = [str(FrstVarb),] # list of selected variables
437	for sel in Selections:
438	var = varList[sel]
439	# phase(s) included
440	l = var.split(':')
441	if l[0] == "all":
442	phlist = [str(Phases[phase]['pId']) for phase in Phases]
443	else:
444	phlist = [l[0]]
445	# histogram(s) included
446	if l[1] == "all":
447	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
448	elif '=' in l[1]:
449	htyp = l[1].split('=')[1]
450	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
451	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
452	else:
453	hstlist = [l[1]]
454	if len(l) == 3:
455	for ph in phlist:
456	for hst in hstlist:
457	var = ph + ":" + hst + ":" + l[2]
458	if var in varbs: continue
459	varbs.append(var)
460	else: # constraints with atoms or rigid bodies
461	if len(l) == 5: # rigid body parameter
462	var = ':'.join(l)
463	if var in varbs: continue
464	varbs.append(var)
465	elif l[3] == "all":
466	for ph in phlist:
467	key = G2obj.LookupPhaseName(ph)[0]
468	for hst in hstlist: # should be blank
469	for iatm,at in enumerate(Phases[key]['Atoms']):
470	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
471	if var in varbs: continue
472	varbs.append(var)
473	elif '=' in l[3]:
474	for ph in phlist:
475	key = G2obj.LookupPhaseName(ph)[0]
476	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
477	for hst in hstlist: # should be blank
478	atyp = l[3].split('=')[1]
479	for iatm,at in enumerate(Phases[key]['Atoms']):
480	if at[ct] != atyp: continue
481	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
482	if var in varbs: continue
483	varbs.append(var)
484	else:
485	for ph in phlist:
486	key = G2obj.LookupPhaseName(ph)[0]
487	for hst in hstlist: # should be blank
488	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
489	if var in varbs: continue
490	varbs.append(var)
491	if len(varbs) >= 1 or 'constraint' in constType:
492	constr = [[1.0,FrstVarb]]
493	for item in varbs[1:]:
494	constr += [[1.0,G2obj.G2VarObj(item)]]
495	if 'equivalence' in constType:
496	return [constr+[None,None,'e']]
497	elif 'function' in constType:
498	return [constr+[None,False,'f']]
499	elif 'constraint' in constType:
500	return [constr+[1.0,None,'c']]
501	else:
502	raise Exception('Unknown constraint type: '+str(constType))
503	else:
504	dlg = wx.MessageDialog(
505	G2frame,
506	'There are no selected variables to include with '+str(FrstVarb),
507	'No variables')
508	dlg.CenterOnParent()
509	dlg.ShowModal()
510	dlg.Destroy()
511	return []
512
513	def FindAllCons(data):
514	''' Find all constraints
515	'''
516	allcons = []
517	for key in data:
518	if key.startswith('_'): continue
519	allcons += data[key]
520	return allcons
521
522	def CheckConstraints(constraintSet):
523	'''Check for errors in a set of constraints. Constraints based on symmetry (etc.)
524	are generated by running :func:`GSASIIstrIO.GetPhaseData`.
525	'''
526	G2mv.InitVars()
527	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(constraintSet)
528	# generate symmetry constraints to check for conflicts
529	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
530	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
531	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
532	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
533	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
534	Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
535	return G2mv.CheckConstraints('',constDictList,fixedList)
536
537	def CheckAddedConstraint(newcons):
538	'''Check a new constraint that has just been input.
539	If there is an error display a message and discard the last entry
540
541	Since the varylist is not available, no warning messages
542	should be generated here
543
544	:returns: True if constraint should be added
545	'''
546
547	allcons1 = FindAllCons(data)
548	allcons = allcons1[:]
549	allcons += newcons
550	if not len(allcons): return True
551	errmsg,warnmsg = CheckConstraints(allcons)
552	if errmsg:
553	G2frame.ErrorDialog('Constraint Error',
554	'Error with newly added constraint:\n'+errmsg+
555	'\nIgnoring newly added constraint',parent=G2frame)
556	# reset error status
557	errmsg,warnmsg = CheckConstraints(allcons1)
558	if errmsg:
559	print (errmsg)
560	print (G2mv.VarRemapShow([],True))
561	return False
562	elif warnmsg:
563	print ('Unexpected contraint warning:\n'+warnmsg)
564	return True
565
566	def CheckChangedConstraint():
567	'''Check all constraints after an edit has been made.
568	If there is an error display a message and reject the change.
569
570	Since the varylist is not available, no warning messages
571	should be generated.
572
573	:returns: True if the edit should be retained
574	'''
575	allcons = FindAllCons(data)
576	if not len(allcons): return True
577	errmsg,warnmsg = CheckConstraints(allcons)
578	if errmsg:
579	G2frame.ErrorDialog('Constraint Error',
580	'Error after editing constraint:\n'+errmsg+
581	'\nDiscarding last constraint edit',parent=G2frame)
582	# reset error status
583	errmsg,warnmsg = CheckConstraints(allcons)
584	if errmsg:
585	print (errmsg)
586	print (G2mv.VarRemapShow([],True))
587	return False
588	elif warnmsg:
589	print ('Unexpected contraint warning:\n'+warnmsg)
590	return True
591
592	def PageSelection(page):
593	'Decode page reference'
594	if page[1] == "phs":
595	vartype = "phase"
596	varList = phaseList
597	constrDictEnt = 'Phase'
598	elif page[1] == "hap":
599	vartype = "Histogram*Phase"
600	varList = hapList
601	constrDictEnt = 'HAP'
602	elif page[1] == "hst":
603	vartype = "Histogram"
604	varList = histList
605	constrDictEnt = 'Hist'
606	elif page[1] == "glb":
607	vartype = "Global"
608	varList = globalList
609	constrDictEnt = 'Global'
610	elif page[1] == "sym":
611	return None,None,None
612	else:
613	raise Exception('Should not happen!')
614	return vartype,varList,constrDictEnt
615
616	def OnAddHold(event):
617	'''Create a new Hold constraint
618
619	Hold constraints allows the user to select one variable (the list of available
620	variables depends on which tab is currently active).
621	'''
622	page = G2frame.Page
623	vartype,varList,constrDictEnt = PageSelection(page)
624	if vartype is None: return
625	varList = G2obj.SortVariables(varList)
626	title1 = "Hold "+vartype+" variable"
627	if not varList:
628	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
629	parent=G2frame)
630	return
631	l2 = l1 = 1
632	for i in varList:
633	l1 = max(l1,len(i))
634	loc,desc = G2obj.VarDescr(i)
635	l2 = max(l2,len(loc))
636	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
637	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
638	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
639	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
640	dlg = G2G.G2MultiChoiceDialog(G2frame,
641	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
642	dlg.CenterOnParent()
643	if dlg.ShowModal() == wx.ID_OK:
644	for sel in dlg.GetSelections():
645	Varb = varList[sel]
646	VarObj = G2obj.G2VarObj(Varb)
647	newcons = [[[0.0,VarObj],None,None,'h']]
648	if CheckAddedConstraint(newcons):
649	data[constrDictEnt] += newcons
650	dlg.Destroy()
651	wx.CallAfter(OnPageChanged,None)
652
653	def OnAddEquivalence(event):
654	'''add an Equivalence constraint'''
655	page = G2frame.Page
656	vartype,varList,constrDictEnt = PageSelection(page)
657	if vartype is None: return
658	title1 = "Setup equivalent "+vartype+" variables"
659	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
660	if not varList:
661	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
662	parent=G2frame)
663	return
664	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
665	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
666
667	def OnAddAtomEquiv(event):
668	''' Add equivalences between all parameters on atoms '''
669	page = G2frame.Page
670	vartype,varList,constrDictEnt = PageSelection(page)
671	if vartype is None: return
672	title1 = "Setup equivalent atom variables"
673	title2 = "Select additional atoms(s) to be equivalent with "
674	if not varList:
675	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
676	parent=G2frame)
677	return
678	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
679	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
680
681	def OnAddRiding(event):
682	''' Add riding equivalences between all parameters on atoms '''
683	page = G2frame.Page
684	vartype,varList,constrDictEnt = PageSelection(page)
685	if vartype is None: return
686	title1 = "Setup riding atoms "
687	title2 = "Select additional atoms(s) to ride on "
688	if not varList:
689	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
690	parent=G2frame)
691	return
692	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
693	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
694
695	def OnAddFunction(event):
696	'''add a Function (new variable) constraint'''
697	page = G2frame.Page
698	vartype,varList,constrDictEnt = PageSelection(page)
699	if vartype is None: return
700	title1 = "Setup new variable based on "+vartype+" variables"
701	title2 = "Include additional "+vartype+" variable(s) to be included with "
702	if not varList:
703	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
704	parent=G2frame)
705	return
706	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
707	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
708
709	def OnAddConstraint(event):
710	'''add a constraint equation to the constraints list'''
711	page = G2frame.Page
712	vartype,varList,constrDictEnt = PageSelection(page)
713	if vartype is None: return
714	title1 = "Setup constraint on "+vartype+" variables"
715	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
716	if not varList:
717	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
718	parent=G2frame)
719	return
720	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
721	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
722
723	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
724	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
725	and OnAddConstraint. Then create and check the constraint.
726	'''
727	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
728	if constType == 'equivalence':
729	omitVars = G2mv.GetDependentVars()
730	else:
731	omitVars = []
732	varList = G2obj.SortVariables([i for i in varList if i not in omitVars])
733	l2 = l1 = 1
734	for i in varList:
735	l1 = max(l1,len(i))
736	loc,desc = G2obj.VarDescr(i)
737	l2 = max(l2,len(loc))
738	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
739	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
740	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
741	title1,varListlbl,monoFont=True,size=(625,400))
742	dlg.CenterOnParent()
743	if dlg.ShowModal() == wx.ID_OK:
744	if constType == 'equivalence':
745	omitVars = G2mv.GetDependentVars() + G2mv.GetIndependentVars()
746	sel = dlg.GetSelection()
747	FrstVarb = varList[sel]
748	VarObj = G2obj.G2VarObj(FrstVarb)
749	moreVarb = G2obj.SortVariables(FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
750	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
751	if len(newcons) > 0:
752	if CheckAddedConstraint(newcons):
753	data[constrDictEnt] += newcons
754	dlg.Destroy()
755	wx.CallAfter(OnPageChanged,None)
756
757	def FindNeighbors(phase,FrstName,AtNames):
758	General = phase['General']
759	cx,ct,cs,cia = General['AtomPtrs']
760	Atoms = phase['Atoms']
761	atNames = [atom[ct-1] for atom in Atoms]
762	Cell = General['Cell'][1:7]
763	Amat,Bmat = G2lat.cell2AB(Cell)
764	atTypes = General['AtomTypes']
765	Radii = np.array(General['BondRadii'])
766	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
767	Orig = atNames.index(FrstName.split()[1])
768	OType = Atoms[Orig][ct]
769	XYZ = G2mth.getAtomXYZ(Atoms,cx)
770	Neigh = []
771	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
772	dist = np.sqrt(np.sum(Dx**2,axis=1))
773	sumR = AtInfo[OType]+0.5 #H-atoms only!
774	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
775	for j in IndB[0]:
776	if j != Orig:
777	Neigh.append(AtNames[j])
778	return Neigh
779
780	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
781	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
782	check the constraints. Riding for H atoms only.
783	'''
784	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
785	for item in varList:
786	atName = G2obj.VarDescr(item)[0]
787	if atName in Atoms:
788	Atoms[atName].append(item)
789	AtNames = list(Atoms.keys())
790	AtNames.sort()
791	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
792	title1,AtNames,monoFont=True,size=(625,400))
793	dlg.CenterOnParent()
794	FrstAtom = ''
795	if dlg.ShowModal() == wx.ID_OK:
796	sel = dlg.GetSelection()
797	FrstAtom = AtNames[sel]
798	if 'riding' in constType:
799	phaseName = (FrstAtom.split(' in ')[1]).strip()
800	phase = Phases[phaseName]
801	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
802	else:
803	AtNames.remove(FrstAtom)
804	dlg.Destroy()
805	if FrstAtom == '':
806	print ('no atom selected')
807	return
808	dlg = G2G.G2MultiChoiceDialog(
809	G2frame,title2+FrstAtom,
810	'Constrain '+str(FrstAtom)+' with...',AtNames,
811	toggle=False,size=(625,400),monoFont=True)
812	if dlg.ShowModal() == wx.ID_OK:
813	Selections = dlg.GetSelections()[:]
814	else:
815	print ('no target atom selected')
816	dlg.Destroy()
817	return
818	dlg.Destroy()
819	for name in Atoms[FrstAtom]:
820	newcons = []
821	constr = []
822	if 'riding' in constType:
823	if 'AUiso' in name:
824	constr = [[1.0,G2obj.G2VarObj(name)]]
825	elif 'AU11' in name:
826	pass
827	elif 'AU' not in name:
828	constr = [[1.0,G2obj.G2VarObj(name)]]
829	else:
830	constr = [[1.0,G2obj.G2VarObj(name)]]
831	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
832	for sel in Selections:
833	name2 = Atoms[AtNames[sel]][0]
834	pid = name2.split(':',1)[0] #get phase id for 2nd atom
835	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
836	if 'riding' in constType:
837	pref = pid+pref
838	if 'AUiso' in pref:
839	parts = pref.split('AUiso')
840	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
841	elif 'AU' not in pref:
842	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
843	else:
844	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
845	if not constr:
846	continue
847	if 'frac' in pref and 'riding' not in constType:
848	newcons = [constr+[1.0,None,'c']]
849	else:
850	newcons = [constr+[None,None,'e']]
851	if len(newcons) > 0:
852	if CheckAddedConstraint(newcons):
853	data[constrDictEnt] += newcons
854	wx.CallAfter(OnPageChanged,None)
855
856	def MakeConstraintsSizer(name,pageDisplay):
857	'''Creates a sizer displaying all of the constraints entered of
858	the specified type.
859
860	:param str name: the type of constraints to be displayed ('HAP',
861	'Hist', 'Phase', 'Global', 'Sym-Generated')
862	:param wx.Panel pageDisplay: parent panel for sizer
863	:returns: wx.Sizer created by method
864	'''
865	if name == 'Sym-Generated': #show symmetry generated constraints
866	Sizer1 = wx.BoxSizer(wx.VERTICAL)
867	Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
868	'Equivalences generated based on cell/space group input'))
869	Sizer1.Add((-1,5))
870	Sizer = wx.FlexGridSizer(0,2,0,0)
871	Sizer1.Add(Sizer)
872	for sym in G2mv.GetSymEquiv():
873	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
874	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
875	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
876	Sizer.Add((-1,-1))
877	Sizer.Add((-1,2))
878	return Sizer1
879	constSizer = wx.FlexGridSizer(0,6,0,0)
880	maxlen = 50 # characters before wrapping a constraint
881	for Id,item in enumerate(data[name]):
882	refineflag = False
883	helptext = ""
884	eqString = ['',]
885	problemItem = False
886	for term in item[:-3]:
887	if str(term[1]) in G2mv.problemVars:
888	problemItem = True
889	if item[-1] == 'h': # Hold on variable
890	constSizer.Add((-1,-1),0) # blank space for edit button
891	typeString = 'FIXED'
892	var = str(item[0][1])
893	varMean = G2obj.fmtVarDescr(var)
894	eqString[-1] = var +' '
895	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
896	elif isinstance(item[-1],str): # not true on original-style (2011?) constraints
897	constEdit = wx.Button(pageDisplay,wx.ID_ANY,'Edit',style=wx.BU_EXACTFIT)
898	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
899	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
900	Indx[constEdit.GetId()] = [Id,name]
901	if item[-1] == 'f':
902	helptext = "A new variable"
903	if item[-3]:
904	helptext += " named "+str(item[-3])
905	helptext += " is created from a linear combination of the following variables:\n"
906	for term in item[:-3]:
907	var = str(term[1])
908	if len(eqString[-1]) > maxlen:
909	eqString.append(' ')
910	m = term[0]
911	if eqString[-1] != '':
912	if m >= 0:
913	eqString[-1] += ' + '
914	else:
915	eqString[-1] += ' - '
916	m = abs(m)
917	eqString[-1] += '%.3f*%s '%(m,var)
918	varMean = G2obj.fmtVarDescr(var)
919	helptext += "\n" + var + " ("+ varMean + ")"
920	if '_Explain' in data:
921	if data['_Explain'].get(item[-3]):
922	helptext += '\n\n'
923	helptext += data['_Explain'][item[-3]]
924	# typeString = 'NEWVAR'
925	# if item[-3]:
926	# eqString[-1] += ' = '+item[-3]
927	# else:
928	# eqString[-1] += ' = New Variable'
929	if item[-3]:
930	typeString = item[-3] + ' = '
931	else:
932	typeString = 'New Variable = '
933	#print 'refine',item[-2]
934	refineflag = True
935	elif item[-1] == 'c':
936	helptext = "The following variables constrained to equal a constant:"
937	for term in item[:-3]:
938	var = str(term[1])
939	if len(eqString[-1]) > maxlen:
940	eqString.append(' ')
941	if eqString[-1] != '':
942	if term[0] > 0:
943	eqString[-1] += ' + '
944	else:
945	eqString[-1] += ' - '
946	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
947	varMean = G2obj.fmtVarDescr(var)
948	helptext += "\n" + var + " ("+ varMean + ")"
949	typeString = 'CONST'
950	eqString[-1] += ' = '+str(item[-3])
951	elif item[-1] == 'e':
952	helptext = "The following variables are set to be equivalent, noting multipliers:"
953	for term in item[:-3]:
954	var = str(term[1])
955	if term[0] == 0: term[0] = 1.0
956	if len(eqString[-1]) > maxlen:
957	eqString.append(' ')
958	if eqString[-1] == '':
959	eqString[-1] += var+' '
960	first = term[0]
961	else:
962	eqString[-1] += ' = %.3f*%s '%(first/term[0],var)
963	varMean = G2obj.fmtVarDescr(var)
964	helptext += "\n" + var + " ("+ varMean + ")"
965	typeString = 'EQUIV'
966	else:
967	print ('Unexpected constraint'+item)
968
969	else:
970	print ('Removing old-style constraints')
971	data[name] = []
972	return constSizer
973	constDel = wx.Button(pageDisplay,wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
974	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
975	Indx[constDel.GetId()] = [Id,name]
976	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
977	if helptext:
978	ch = G2G.HelpButton(pageDisplay,helptext)
979	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
980	else:
981	constSizer.Add((-1,-1))
982	if refineflag:
983	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
984	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
985	else:
986	constSizer.Add((-1,-1))
987	constSizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,typeString),
988	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
989	if problemItem: eqString[-1] += ' -- Conflict: see console'
990	if len(eqString) > 1:
991	Eq = wx.BoxSizer(wx.VERTICAL)
992	for s in eqString:
993	line = wx.StaticText(pageDisplay,wx.ID_ANY,s)
994	if problemItem: line.SetBackgroundColour(wx.YELLOW)
995	Eq.Add(line,0,wx.ALIGN_CENTER_VERTICAL)
996	Eq.Add((-1,4))
997	else:
998	Eq = wx.StaticText(pageDisplay,wx.ID_ANY,eqString[0])
999	if problemItem: Eq.SetBackgroundColour(wx.YELLOW)
1000	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
1001	return constSizer
1002
1003	def OnConstDel(event):
1004	'Delete a constraint'
1005	Obj = event.GetEventObject()
1006	Id,name = Indx[Obj.GetId()]
1007	del data[name][Id]
1008	allcons = FindAllCons(data) #should I call CheckChangedConstraint() instead?
1009	if not len(allcons): return
1010	CheckConstraints(allcons)
1011	wx.CallAfter(OnPageChanged,None)
1012
1013	def OnConstEdit(event):
1014	'''Called to edit an individual contraint in response to a
1015	click on its Edit button
1016	'''
1017	Obj = event.GetEventObject()
1018	Id,name = Indx[Obj.GetId()]
1019	if data[name][Id][-1] == 'f':
1020	items = data[name][Id][:-3]
1021	constType = 'New Variable'
1022	if data[name][Id][-3]:
1023	varname = data[name][Id][-3]
1024	else:
1025	varname = ""
1026	lbl = 'Enter value for each term in constraint; sum = new variable'
1027	dlg = ConstraintDialog(G2frame,constType,lbl,items,
1028	varname=varname,varyflag=data[name][Id][-2])
1029	elif data[name][Id][-1] == 'c':
1030	items = data[name][Id][:-3]+[
1031	[data[name][Id][-3],'fixed value =']]
1032	constType = 'Constraint'
1033	lbl = 'Edit value for each term in constant constraint sum'
1034	dlg = ConstraintDialog(G2frame,constType,lbl,items)
1035	elif data[name][Id][-1] == 'e':
1036	items = data[name][Id][:-3]
1037	constType = 'Equivalence'
1038	lbl = 'The following terms are set to be equal:'
1039	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
1040	else:
1041	return
1042	try:
1043	prev = data[name][Id][:]
1044	if dlg.ShowModal() == wx.ID_OK:
1045	result = dlg.GetData()
1046	for i in range(len(data[name][Id][:-3])):
1047	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
1048	data[name][Id][i] = list(data[name][Id][i])
1049	data[name][Id][i][0] = result[i][0]
1050	if data[name][Id][-1] == 'c':
1051	data[name][Id][-3] = str(result[-1][0])
1052	elif data[name][Id][-1] == 'f':
1053	# process the variable name to put in global form (::var)
1054	varname = str(dlg.newvar[0]).strip().replace(' ','_')
1055	if varname.startswith('::'):
1056	varname = varname[2:]
1057	varname = varname.replace(':',';')
1058	if varname:
1059	data[name][Id][-3] = varname
1060	else:
1061	data[name][Id][-3] = ''
1062	data[name][Id][-2] = dlg.newvar[1]
1063	if not CheckChangedConstraint():
1064	data[name][Id] = prev
1065	except:
1066	import traceback
1067	print (traceback.format_exc())
1068	finally:
1069	dlg.Destroy()
1070	wx.CallAfter(OnPageChanged,None)
1071
1072	def UpdateConstraintPanel(panel,typ):
1073	'''Update the contents of the selected Constraint
1074	notebook tab. Called in :func:`OnPageChanged`
1075	'''
1076	if panel.GetSizer(): panel.GetSizer().Clear(True)
1077	Siz = wx.BoxSizer(wx.VERTICAL)
1078	Siz.Add((5,5),0)
1079	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
1080	panel.SetSizer(Siz,True)
1081	Size = Siz.GetMinSize()
1082	Size[0] += 40
1083	Size[1] = max(Size[1],450) + 20
1084	panel.SetSize(Size)
1085	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1086	panel.Show()
1087
1088	def OnPageChanged(event):
1089	'''Called when a tab is pressed or when a "select tab" menu button is
1090	used (see RaisePage), or to refresh the current tab contents (event=None)
1091	'''
1092	if event: #page change event!
1093	page = event.GetSelection()
1094	else: # called directly, get current page
1095	page = G2frame.constr.GetSelection()
1096	G2frame.constr.ChangeSelection(page)
1097	text = G2frame.constr.GetPageText(page)
1098	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1099	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1100	if text == 'Histogram/Phase':
1101	enableEditCons = [False]+4*[True]
1102	G2frame.Page = [page,'hap']
1103	UpdateConstraintPanel(HAPConstr,'HAP')
1104	elif text == 'Histogram':
1105	enableEditCons = [False]+4*[True]
1106	G2frame.Page = [page,'hst']
1107	UpdateConstraintPanel(HistConstr,'Hist')
1108	elif text == 'Phase':
1109	enableEditCons = 5*[True]
1110	G2frame.Page = [page,'phs']
1111	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1112	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
1113	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1114	if GSASIIpath.GetConfigValue('debug'):
1115	print ('DBG_wx error: PhaseConstr not cleanly deleted after Refine')
1116	return
1117	UpdateConstraintPanel(PhaseConstr,'Phase')
1118	elif text == 'Global':
1119	enableEditCons = [False]+4*[True]
1120	G2frame.Page = [page,'glb']
1121	UpdateConstraintPanel(GlobalConstr,'Global')
1122	else:
1123	enableEditCons = 5*[False]
1124	G2frame.Page = [page,'sym']
1125	UpdateConstraintPanel(SymConstr,'Sym-Generated')
1126	# remove menu items when not allowed
1127	for obj,flag in zip(G2frame.dataWindow.ConstraintEdit.GetMenuItems(),enableEditCons):
1128	obj.Enable(flag)
1129	G2frame.dataWindow.SetDataSize()
1130
1131	def RaisePage(event):
1132	'Respond to a "select tab" menu button'
1133	try:
1134	i = (G2G.wxID_CONSPHASE,
1135	G2G.wxID_CONSHAP,
1136	G2G.wxID_CONSHIST,
1137	G2G.wxID_CONSGLOBAL,
1138	G2G.wxID_CONSSYM,
1139	).index(event.GetId())
1140	G2frame.constr.SetSelection(i)
1141	wx.CallAfter(OnPageChanged,None)
1142	except ValueError:
1143	print('Unexpected event in RaisePage')
1144
1145	def SetStatusLine(text):
1146	G2frame.GetStatusBar().SetStatusText(text,1)
1147
1148	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1149	SetStatusLine('')
1150
1151	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2G.wxID_CONSTRAINTADD)
1152	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1153	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1154	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1155	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1156	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1157	# tab commands
1158	for id in (G2G.wxID_CONSPHASE,
1159	G2G.wxID_CONSHAP,
1160	G2G.wxID_CONSHIST,
1161	G2G.wxID_CONSGLOBAL,
1162	G2G.wxID_CONSSYM,
1163	):
1164	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1165
1166	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1167	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1168	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1169	# note that order of pages is hard-coded in RaisePage
1170	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1171	G2frame.constr.AddPage(PhaseConstr,'Phase')
1172	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1173	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1174	HistConstr = wx.ScrolledWindow(G2frame.constr)
1175	G2frame.constr.AddPage(HistConstr,'Histogram')
1176	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1177	G2frame.constr.AddPage(GlobalConstr,'Global')
1178	SymConstr = wx.ScrolledWindow(G2frame.constr)
1179	G2frame.constr.AddPage(SymConstr,'Sym-Generated')
1180	wx.CallAfter(OnPageChanged,None)
1181	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1182	# validate all the constrants -- should not see any errors here normally
1183	allcons = FindAllCons(data)
1184	if not len(allcons): return
1185	errmsg,warnmsg = CheckConstraints(allcons)
1186	if errmsg:
1187	G2frame.ErrorDialog('Constraint Error',
1188	'Error in constraints:\n'+errmsg+'\nCheck console output for more information',
1189	parent=G2frame)
1190	print (errmsg)
1191	print (G2mv.VarRemapShow([],True))
1192	elif warnmsg:
1193	print ('Unexpected contraint warning:\n'+warnmsg)
1194
1195	################################################################################
1196	# check scale & phase fractions, create constraint if needed
1197	################################################################################
1198	def CheckAllScalePhaseFractions(G2frame):
1199	'''Check if scale factor and all phase fractions are refined without a constraint
1200	for all used histograms, if so, offer the user a chance to create a constraint
1201	on the sum of phase fractions
1202	'''
1203	histograms, phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1204	for i,hist in enumerate(histograms):
1205	CheckScalePhaseFractions(G2frame,hist,histograms,phases)
1206
1207	def CheckScalePhaseFractions(G2frame,hist,histograms,phases):
1208	'''Check if scale factor and all phase fractions are refined without a constraint
1209	for histogram hist, if so, offer the user a chance to create a constraint
1210	on the sum of phase fractions
1211	'''
1212	if G2frame.testSeqRefineMode():
1213	histStr = '*'
1214	else:
1215	histStr = str(histograms[hist]['hId'])
1216	# Is this powder?
1217	if not hist.startswith('PWDR '): return
1218	# do this only if the scale factor is varied
1219	if not histograms[hist]['Sample Parameters']['Scale'][1]: return
1220	# are all phase fractions varied in all used histograms?
1221	phaseCount = 0
1222	for p in phases:
1223	if hist not in phases[p]['Histograms']: continue
1224	if phases[p]['Histograms'][hist]['Use'] and not phases[p]['Histograms'][hist]['Scale'][1]:
1225	return
1226	else:
1227	phaseCount += 1
1228
1229	# all phase fractions and scale factor varied, now scan through constraints
1230	sub = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1231	Constraints = G2frame.GPXtree.GetItemPyData(sub)
1232	fracConstr = False
1233	for c in Constraints.get('HAP',[]):
1234	if c[-1] != 'c': continue
1235	if not c[-3]: continue
1236	if len(c[:-3]) != phaseCount: continue
1237	# got a constraint equation with right number of terms, is it on phase fractions for
1238	# the correct histogram?
1239	if all([(i[1].name == 'Scale' and i[1].varname().split(':')[1] == histStr) for i in c[:-3]]):
1240	# got a constraint, this is OK
1241	return
1242	dlg = wx.MessageDialog(G2frame,
1243	'You are refining the scale factor and all phase fractions for histogram #'+
1244	histStr+'. This will produce an unstable refinement. '+
1245	'Do you want to constrain the sum of phase fractions?',
1246	'Create constraint?',
1247	wx.OK\|wx.CANCEL)
1248	if dlg.ShowModal() != wx.ID_OK:
1249	dlg.Destroy()
1250	return
1251	dlg.Destroy()
1252
1253	constr = []
1254	for p in phases:
1255	if hist not in phases[p]['Histograms']: continue
1256	if not phases[p]['Histograms'][hist]['Use']: continue
1257	constr += [[1.0,G2obj.G2VarObj(':'.join((str(phases[p]['pId']),histStr,'Scale')))]]
1258	constr += [1.0,None,'c']
1259	Constraints['HAP'] += [constr]
1260
1261	################################################################################
1262	#### Make nuclear/magnetic phase transition constraints - called by OnTransform in G2phsGUI
1263	################################################################################
1264
1265	def TransConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1266	'''Add constraints for new magnetic phase created via transformation of old
1267	nuclear one
1268	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1269	'''
1270
1271	def SetUniqAj(pId,Aname,SGLaue):
1272	if SGLaue in ['4/m','4/mmm'] and iA in [0,1]:
1273	parm = '%d::%s'%(pId,'A0')
1274	elif SGLaue in ['m3','m3m'] and iA in [0,1,2]:
1275	parm = '%d::%s'%(pId,'A0')
1276	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3'] and iA in [0,1,3]:
1277	parm = '%d::%s'%(pId,'A0')
1278	elif SGLaue in ['3R', '3mR']:
1279	if ia in [0,1,2]:
1280	parm = '%d::%s'%(pId,'A0')
1281	else:
1282	parm = '%d::%s'%(pId,'A3')
1283	else:
1284	parm = '%d::%s'%(pId,Aname)
1285	return parm
1286
1287	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1288	UseList = newPhase['Histograms']
1289	detTrans = np.abs(nl.det(Trans))
1290	invTrans = nl.inv(Trans)
1291	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1292
1293	opId = oldPhase['pId']
1294	npId = newPhase['pId']
1295	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1296	nAtoms = newPhase['Atoms']
1297	oSGData = oldPhase['General']['SGData']
1298	nSGData = newPhase['General']['SGData']
1299	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1300	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1301	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1302	if not item:
1303	return
1304	constraints = G2frame.GPXtree.GetItemPyData(item)
1305	parmDict = {}
1306	varyList = []
1307	xnames = ['dAx','dAy','dAz']
1308	unames = [['AU11','AU12','AU13'],['AU12','AU22','AU23'],['AU13','AU23','AU33']]
1309	# Us = ['U11','U22','U33','U12','U13','U23']
1310	Uids = [[0,0,'AU11'],[1,1,'AU22'],[2,2,'AU33'],[0,1,'AU12'],[0,2,'AU13'],[1,2,'AU23']]
1311	for ia,code in enumerate(atCodes):
1312	atom = nAtoms[ia]
1313	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1314	CSX = G2spc.GetCSxinel(siteSym)
1315	CSU = G2spc.GetCSuinel(siteSym)
1316	item = code.split('+')[0]
1317	iat,opr = item.split(':')
1318	Nop = abs(int(opr))%100-1
1319	if '-' in opr:
1320	Nop *= -1
1321	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1322	if Nop < 0: #inversion
1323	Opr *= -1
1324	XOpr = np.inner(Opr,Trans)
1325	for ix in list(set(CSX[0])):
1326	if not ix:
1327	continue
1328	name = xnames[ix-1]
1329	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1330	DepCons = []
1331	for iop,opval in enumerate(XOpr[ix-1]):
1332	if opval:
1333	DepCons.append([opval,G2obj.G2VarObj('%d::%s:%s'%(opId,xnames[iop],iat))])
1334	if len(DepCons) == 1:
1335	constraints['Phase'].append([DepCons[0],IndpCon,None,None,'e'])
1336	elif len(DepCons) > 1:
1337	for Dep in DepCons:
1338	Dep[0] *= -1
1339	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1340	for name in ['Afrac','AUiso']:
1341	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1342	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1343	constraints['Phase'].append([DepCons,IndpCon,None,None,'e'])
1344	# for iu,Uid in enumerate(Uids):
1345	for iu in list(set(CSU[0])):
1346	if not iu:
1347	continue
1348	Uid = Uids[iu-1]
1349	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(npId,Uid[2],ia))]
1350	DepCons = []
1351	for iau in range(3):
1352	for ibu in range(3):
1353	if abs(Trans[Uid[0],iau]) > 1.e-4 and abs(Trans[Uid[1],ibu]) > 1.e-4:
1354	parm = '%d::%s:%s'%(opId,unames[ibu][iau],iat)
1355	if not parm in varyList:
1356	varyList.append(parm)
1357	DepCons.append([Trans[ibu,iau]/detTrans,G2obj.G2VarObj(parm)])
1358	if len(DepCons) == 1:
1359	constraints['Phase'].append([DepCons[0],IndpCon,None,None,'e'])
1360	elif len(DepCons) > 1:
1361	for Dep in DepCons:
1362	Dep[0] *= -1
1363	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1364
1365	#how do I do Uij's for most Trans?
1366	Anames = [['A0','A3','A4'],['A3','A1','A5'],['A4','A5','A2']]
1367	As = ['A0','A1','A2','A3','A4','A5']
1368	Aids = [[0,0,'A0'],[1,1,'A1'],[2,2,'A2'],[0,1,'A3'],[0,2,'A4'],[1,2,'A5']]
1369	Axes = ['a','b','c']
1370	Holds = []
1371	for iA,Aid in enumerate(Aids):
1372	parm = SetUniqAj(npId,Aid[2],nSGData['SGLaue'])
1373	parmDict[parm] = nAcof[iA]
1374	varyList.append(parm)
1375	IndpCon = [1.0,G2obj.G2VarObj(parm)]
1376	DepCons = []
1377	for iat in range(3):
1378	if nSGData['SGLaue'] in ['-1','2/m']: #set holds
1379	if (abs(nAcof[iA]) < 1.e-8) and (abs(invTrans[Aid[0],Aid[1]]) < 1.e-8):
1380	if Axes[iat] != nSGData['SGUniq'] and nSGData['SGLaue'] != oSGData['SGLaue']:
1381	HoldObj = G2obj.G2VarObj('%d::%s'%(npId,Aid[2]))
1382	if not HoldObj in Holds:
1383	constraints['Phase'].append([[0.0,HoldObj],None,None,'h'])
1384	Holds.append(HoldObj)
1385	continue
1386	for ibt in range(3):
1387	if abs(Trans[Aid[0],iat]) > 1.e-4 and abs(invTrans[Aid[1],ibt]) > 1.e-4 and abs(oAcof[iA]) > 1.e-8:
1388	parm = SetUniqAj(opId,Anames[ibt][iat],nSGData['SGLaue'])
1389	parmDict[parm] = oAcof[As.index(Anames[ibt][iat])]
1390	if not parm in varyList:
1391	varyList.append(parm)
1392	DepCons.append([invTrans[ibt,iat]*invTrans[iat,ibt],G2obj.G2VarObj(parm)])
1393	if len(DepCons) == 1:
1394	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1395	elif len(DepCons) > 1:
1396	for Dep in DepCons:
1397	Dep[0] *= -1
1398	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1399	# constDict,fixedList,ignored = G2stIO.ProcessConstraints(constraints['Phase'])
1400	# groups,parmlist = G2mv.GroupConstraints(constDict)
1401	# G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,parmDict)
1402	# print 'old',parmDict
1403	# G2mv.Dict2Map(parmDict,varyList)
1404	# print 'new',parmDict
1405	for hId,hist in enumerate(UseList): #HAP - seems OK
1406	ohapkey = '%d:%d:'%(opId,hId)
1407	nhapkey = '%d:%d:'%(npId,hId)
1408	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1409	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1410	constraints['HAP'].append([DepCons,IndpCon,None,None,'e'])
1411	for name in ['Size;i','Mustrain;i']:
1412	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1413	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1414	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1415
1416	################################################################################
1417	#### Rigid bodies
1418	################################################################################
1419
1420	def UpdateRigidBodies(G2frame,data):
1421	'''Called when Rigid bodies tree item is selected.
1422	Displays the rigid bodies in the data window
1423	'''
1424	if not data.get('RBIds') or not data:
1425	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1426	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1427
1428	global resList,rbId
1429	Indx = {}
1430	resList = []
1431	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1432
1433	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1434	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1435	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1436	VectorRBDisplay = wx.Panel(VectorRB)
1437	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1438	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1439	ResidueRBDisplay = wx.Panel(ResidueRB)
1440	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1441
1442	def OnPageChanged(event):
1443	global resList
1444	resList = []
1445	if event: #page change event!
1446	page = event.GetSelection()
1447	else:
1448	page = G2frame.rbBook.GetSelection()
1449	G2frame.rbBook.ChangeSelection(page)
1450	text = G2frame.rbBook.GetPageText(page)
1451	if text == 'Vector rigid bodies':
1452	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1453	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1454	G2frame.Page = [page,'vrb']
1455	UpdateVectorRB()
1456	elif text == 'Residue rigid bodies':
1457	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1458	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1459	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1460	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1461	G2frame.Page = [page,'rrb']
1462	UpdateResidueRB()
1463
1464	def getMacroFile(macName):
1465	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1466	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1467	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1468	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1469	try:
1470	if dlg.ShowModal() == wx.ID_OK:
1471	macfile = dlg.GetPath()
1472	macro = open(macfile,'Ur')
1473	head = macro.readline()
1474	if macName not in head:
1475	print (head)
1476	print ('** ERROR - wrong restraint macro file selected, try again **')
1477	macro = []
1478	else: # cancel was pressed
1479	macro = []
1480	finally:
1481	dlg.Destroy()
1482	return macro #advanced past 1st line
1483
1484	def getTextFile():
1485	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1486	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1487	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1488	wx.FD_OPEN \| wx.FD_CHANGE_DIR)
1489	try:
1490	if dlg.ShowModal() == wx.ID_OK:
1491	txtfile = dlg.GetPath()
1492	ext = os.path.splitext(txtfile)[1]
1493	text = open(txtfile,'Ur')
1494	else: # cancel was pressed
1495	ext = ''
1496	text = []
1497	finally:
1498	dlg.Destroy()
1499	if 'ent' in ext:
1500	ext = '.pdb'
1501	return text,ext.lower()
1502
1503	def OnImportRigidBody(event):
1504	page = G2frame.rbBook.GetSelection()
1505	if 'Vector' in G2frame.rbBook.GetPageText(page):
1506	pass
1507	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1508	ImportResidueRB()
1509
1510	def AddVectorRB(event):
1511	AtInfo = data['Vector']['AtInfo']
1512	dlg = G2G.MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1513	if dlg.ShowModal() == wx.ID_OK:
1514	nAtoms,nTrans = dlg.GetValues()
1515	rbId = ran.randint(0,sys.maxsize)
1516	vecMag = [1.0 for i in range(nTrans)]
1517	vecRef = [False for i in range(nTrans)]
1518	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1519	rbTypes = ['C' for i in range(nAtoms)]
1520	Info = G2elem.GetAtomInfo('C')
1521	AtInfo['C'] = [Info['Drad'],Info['Color']]
1522	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1523	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1524	data['RBIds']['Vector'].append(rbId)
1525	dlg.Destroy()
1526	UpdateVectorRB()
1527
1528	def AddResidueRB(event):
1529	AtInfo = data['Residue']['AtInfo']
1530	macro = getMacroFile('rigid body')
1531	if not macro:
1532	return
1533	macStr = macro.readline()
1534	while macStr:
1535	items = macStr.split()
1536	if 'I' == items[0]:
1537	rbId = ran.randint(0,sys.maxsize)
1538	rbName = items[1]
1539	rbTypes = []
1540	rbXYZ = []
1541	rbSeq = []
1542	atNames = []
1543	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1544	for iAtm in range(nAtms):
1545	macStr = macro.readline().split()
1546	atName = macStr[0]
1547	atType = macStr[1]
1548	atNames.append(atName)
1549	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1550	rbTypes.append(atType)
1551	if atType not in AtInfo:
1552	Info = G2elem.GetAtomInfo(atType)
1553	AtInfo[atType] = [Info['Drad'],Info['Color']]
1554	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1555	for iSeq in range(nSeq):
1556	macStr = macro.readline().split()
1557	mSeq = int(macStr[0])
1558	for jSeq in range(mSeq):
1559	macStr = macro.readline().split()
1560	iBeg = int(macStr[0])-1
1561	iFin = int(macStr[1])-1
1562	angle = 0.0
1563	nMove = int(macStr[2])
1564	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1565	rbSeq.append([iBeg,iFin,angle,iMove])
1566	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1567	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1568	'SelSeq':[0,0],'useCount':0}
1569	data['RBIds']['Residue'].append(rbId)
1570	print ('Rigid body '+rbName+' added')
1571	macStr = macro.readline()
1572	macro.close()
1573	UpdateResidueRB()
1574
1575	def ImportResidueRB():
1576	AtInfo = data['Residue']['AtInfo']
1577	text,ext = getTextFile()
1578	if not text:
1579	return
1580	rbId = ran.randint(0,sys.maxsize)
1581	rbTypes = []
1582	rbXYZ = []
1583	atNames = []
1584	txtStr = text.readline()
1585	if 'xyz' in ext:
1586	txtStr = text.readline()
1587	txtStr = text.readline()
1588	elif 'mol2' in ext:
1589	while 'ATOM' not in txtStr:
1590	txtStr = text.readline()
1591	txtStr = text.readline()
1592	elif 'pdb' in ext:
1593	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1594	txtStr = text.readline()
1595	#print txtStr
1596	items = txtStr.split()
1597	while len(items):
1598	if 'txt' in ext:
1599	atName = items[0]
1600	atType = items[1]
1601	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1602	elif 'xyz' in ext:
1603	atType = items[0]
1604	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1605	atName = atType+str(len(rbXYZ))
1606	elif 'mol2' in ext:
1607	atType = items[1]
1608	atName = items[1]+items[0]
1609	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1610	elif 'pdb' in ext:
1611	atType = items[-1]
1612	atName = items[2]
1613	xyz = txtStr[30:55].split()
1614	rbXYZ.append([float(x) for x in xyz])
1615	atNames.append(atName)
1616	rbTypes.append(atType)
1617	if atType not in AtInfo:
1618	Info = G2elem.GetAtomInfo(atType)
1619	AtInfo[atType] = [Info['Drad'],Info['Color']]
1620	txtStr = text.readline()
1621	if 'mol2' in ext and 'BOND' in txtStr:
1622	break
1623	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1624	break
1625	items = txtStr.split()
1626	if len(atNames) < 3:
1627	G2G.G2MessageBox(G2frame,'Not enough atoms in rigid body; must be 3 or more')
1628	else:
1629	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1630	Xxyz = rbXYZ[1]
1631	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1632	Yxyz = rbXYZ[2]
1633	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1634	Mat = G2mth.getRBTransMat(X,Y)
1635	rbXYZ = np.inner(Mat,rbXYZ).T
1636	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1637	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1638	data['RBIds']['Residue'].append(rbId)
1639	print ('Rigid body UNKRB added')
1640	text.close()
1641	UpdateResidueRB(rbId)
1642
1643	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1644	Radii = []
1645	for Atype in atTypes:
1646	Radii.append(AtInfo[Atype][0])
1647	Radii = np.array(Radii)
1648	Neigh = []
1649	Dx = XYZ-XYZ[Orig]
1650	dist = np.sqrt(np.sum(Dx**2,axis=1))
1651	sumR = Radii[Orig]+Radii
1652	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1653	for j in IndB[0]:
1654	if j != Orig and atTypes[j] != 'H':
1655	Neigh.append(atNames[j])
1656	return Neigh
1657
1658	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1659	NeighDict = {}
1660	for iat,xyz in enumerate(atNames):
1661	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1662	return NeighDict
1663
1664	def FindRiding(Orig,Pivot,NeighDict):
1665	riding = [Orig,Pivot]
1666	iAdd = 1
1667	new = True
1668	while new:
1669	newAtms = NeighDict[riding[iAdd]]
1670	for At in newAtms:
1671	new = False
1672	if At not in riding:
1673	riding.append(At)
1674	new = True
1675	iAdd += 1
1676	if iAdd < len(riding):
1677	new = True
1678	return riding[2:]
1679
1680	def OnDefineTorsSeq(event):
1681	global rbId
1682	rbData = data['Residue'][rbId]
1683	if not len(rbData):
1684	return
1685	atNames = rbData['atNames']
1686	AtInfo = data['Residue']['AtInfo']
1687	atTypes = rbData['rbTypes']
1688	XYZ = rbData['rbXYZ']
1689	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1690	TargList = []
1691	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1692	if dlg.ShowModal() == wx.ID_OK:
1693	Orig = dlg.GetSelection()
1694	TargList = neighDict[atNames[Orig]]
1695	dlg.Destroy()
1696	if not len(TargList):
1697	return
1698	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1699	if dlg.ShowModal() == wx.ID_OK:
1700	Piv = atNames.index(TargList[dlg.GetSelection()])
1701	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1702	Riding = []
1703	for atm in riding:
1704	Riding.append(atNames.index(atm))
1705	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1706	dlg.Destroy()
1707	UpdateResidueRB(rbId)
1708
1709	def UpdateVectorRB(Scroll=0):
1710	AtInfo = data['Vector']['AtInfo']
1711	refChoice = {}
1712	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1713	if GSASIIpath.GetConfigValue('debug'):
1714	print ('DBG_wx error: Rigid Body/Status not cleanly deleted after Refine')
1715	return
1716	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1717	def rbNameSizer(rbId,rbData):
1718
1719	def OnRBName(event):
1720	event.Skip()
1721	Obj = event.GetEventObject()
1722	rbData['RBname'] = Obj.GetValue()
1723
1724	def OnDelRB(event):
1725	Obj = event.GetEventObject()
1726	rbId = Indx[Obj.GetId()]
1727	if rbId in data['Vector']:
1728	del data['Vector'][rbId]
1729	data['RBIds']['Vector'].remove(rbId)
1730	rbData['useCount'] -= 1
1731	wx.CallAfter(UpdateVectorRB)
1732
1733	def OnPlotRB(event):
1734	Obj = event.GetEventObject()
1735	Obj.SetValue(False)
1736	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1737
1738	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1739	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1740	0,wx.ALIGN_CENTER_VERTICAL)
1741	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1742	Indx[RBname.GetId()] = rbId
1743	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1744	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1745	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1746	nameSizer.Add((5,0),)
1747	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1748	Indx[plotRB.GetId()] = rbId
1749	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1750	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1751	nameSizer.Add((5,0),)
1752	if not rbData['useCount']:
1753	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1754	Indx[delRB.GetId()] = rbId
1755	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1756	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1757	return nameSizer
1758
1759	def rbRefAtmSizer(rbId,rbData):
1760
1761	def OnRefSel(event):
1762	Obj = event.GetEventObject()
1763	iref = Indx[Obj.GetId()]
1764	sel = Obj.GetValue()
1765	rbData['rbRef'][iref] = atNames.index(sel)
1766	FillRefChoice(rbId,rbData)
1767
1768	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1769	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1770	rbRef = rbData.get('rbRef',[0,1,2,False])
1771	rbData['rbRef'] = rbRef
1772	if rbData['useCount']:
1773	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1774	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1775	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1776	else:
1777	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1778	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1779	for i in range(3):
1780	choices = [atNames[j] for j in refChoice[rbId][i]]
1781	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1782	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1783	refSel.SetValue(atNames[rbRef[i]])
1784	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1785	Indx[refSel.GetId()] = i
1786	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1787	return refAtmSizer
1788
1789	def rbVectMag(rbId,imag,rbData):
1790
1791	def OnRBVectorMag(event):
1792	event.Skip()
1793	Obj = event.GetEventObject()
1794	rbId,imag = Indx[Obj.GetId()]
1795	try:
1796	val = float(Obj.GetValue())
1797	if val <= 0.:
1798	raise ValueError
1799	rbData['VectMag'][imag] = val
1800	except ValueError:
1801	pass
1802	Obj.SetValue('%8.4f'%(val))
1803	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1804	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1805
1806	def OnRBVectorRef(event):
1807	Obj = event.GetEventObject()
1808	rbId,imag = Indx[Obj.GetId()]
1809	rbData['VectRef'][imag] = Obj.GetValue()
1810
1811	magSizer = wx.BoxSizer(wx.HORIZONTAL)
1812	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1813	0,wx.ALIGN_CENTER_VERTICAL)
1814	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1815	Indx[magValue.GetId()] = [rbId,imag]
1816	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1817	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1818	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1819	magSizer.Add((5,0),)
1820	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1821	magref.SetValue(rbData['VectRef'][imag])
1822	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1823	Indx[magref.GetId()] = [rbId,imag]
1824	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1825	return magSizer
1826
1827	def rbVectors(rbId,imag,mag,XYZ,rbData):
1828
1829	def TypeSelect(event):
1830	AtInfo = data['Vector']['AtInfo']
1831	r,c = event.GetRow(),event.GetCol()
1832	if vecGrid.GetColLabelValue(c) == 'Type':
1833	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1834	if PE.ShowModal() == wx.ID_OK:
1835	if PE.Elem != 'None':
1836	El = PE.Elem.strip().lower().capitalize()
1837	if El not in AtInfo:
1838	Info = G2elem.GetAtomInfo(El)
1839	AtInfo[El] = [Info['Drad'],Info['Color']]
1840	rbData['rbTypes'][r] = El
1841	vecGrid.SetCellValue(r,c,El)
1842	PE.Destroy()
1843	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1844
1845	def ChangeCell(event):
1846	r,c = event.GetRow(),event.GetCol()
1847	if r >= 0 and (0 <= c < 3):
1848	try:
1849	val = float(vecGrid.GetCellValue(r,c))
1850	rbData['rbVect'][imag][r][c] = val
1851	except ValueError:
1852	pass
1853	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1854	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1855
1856	vecSizer = wx.BoxSizer()
1857	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1858	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1859	table = []
1860	rowLabels = []
1861	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1862	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1863	rowLabels.append(str(ivec))
1864	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1865	vecGrid = G2G.GSGrid(VectorRBDisplay)
1866	vecGrid.SetTable(vecTable, True)
1867	if 'phoenix' in wx.version():
1868	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
1869	else:
1870	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1871	if not imag:
1872	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1873	attr = wx.grid.GridCellAttr()
1874	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1875	for c in range(3):
1876	vecGrid.SetColAttr(c, attr)
1877	for row in range(vecTable.GetNumberRows()):
1878	if imag:
1879	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1880	for col in [4,5,6]:
1881	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1882	# vecGrid.SetScrollRate(0,0)
1883	vecGrid.AutoSizeColumns(False)
1884	vecSizer.Add(vecGrid)
1885	return vecSizer
1886
1887	def FillRefChoice(rbId,rbData):
1888	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1889
1890	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1891	for i in range(3):
1892	choiceIds.remove(rbRef[i])
1893	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1894	for i in range(3):
1895	refChoice[rbId][i].append(rbRef[i])
1896	refChoice[rbId][i].sort()
1897
1898	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
1899	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1900	for rbId in data['RBIds']['Vector']:
1901	if rbId != 'AtInfo':
1902	rbData = data['Vector'][rbId]
1903	FillRefChoice(rbId,rbData)
1904	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1905	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1906	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1907	for imag,mag in enumerate(rbData['VectMag']):
1908	XYZ += mag*rbData['rbVect'][imag]
1909	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1910	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1911	VectorRBSizer.Add((5,5),0)
1912	data['Vector'][rbId]['rbXYZ'] = XYZ
1913	VectorRBSizer.Layout()
1914	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1915	Size = VectorRBSizer.GetMinSize()
1916	Size[0] += 40
1917	Size[1] = max(Size[1],450) + 20
1918	VectorRBDisplay.SetSize(Size)
1919	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1920	VectorRB.Scroll(0,Scroll)
1921
1922	def UpdateResidueRB(rbId=0):
1923	AtInfo = data['Residue']['AtInfo']
1924	refChoice = {}
1925	RefObjs = []
1926
1927	def rbNameSizer(rbId,rbData):
1928
1929	def OnRBName(event):
1930	Obj = event.GetEventObject()
1931	rbData['RBname'] = Obj.GetValue()
1932	wx.CallAfter(UpdateResidueRB,rbId)
1933
1934	def OnDelRB(event):
1935	Obj = event.GetEventObject()
1936	rbId = Indx[Obj.GetId()]
1937	if rbId in data['Residue']:
1938	del data['Residue'][rbId]
1939	data['RBIds']['Residue'].remove(rbId)
1940	wx.CallAfter(UpdateResidueRB)
1941
1942	def OnStripH(event):
1943	Obj = event.GetEventObject()
1944	rbId = Indx[Obj.GetId()]
1945	if rbId in data['Residue']:
1946	newNames = []
1947	newTypes = []
1948	newXYZ = []
1949	for i,atype in enumerate(rbData['rbTypes']):
1950	if atype != 'H':
1951	newNames.append(rbData['atNames'][i])
1952	newTypes.append(rbData['rbTypes'][i])
1953	newXYZ.append(rbData['rbXYZ'][i])
1954	rbData['atNames'] = newNames
1955	rbData['rbTypes'] = newTypes
1956	rbData['rbXYZ'] = newXYZ
1957	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1958	wx.CallAfter(UpdateResidueRB,rbId)
1959
1960	def OnPlotRB(event):
1961	Obj = event.GetEventObject()
1962	Obj.SetValue(False)
1963	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1964
1965	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1966	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
1967	0,wx.ALIGN_CENTER_VERTICAL)
1968	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
1969	Indx[RBname.GetId()] = rbId
1970	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1971	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1972	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1973	nameSizer.Add((5,0),)
1974	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
1975	Indx[plotRB.GetId()] = rbId
1976	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1977	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1978	nameSizer.Add((5,0),)
1979	if not rbData['useCount']:
1980	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
1981	Indx[delRB.GetId()] = rbId
1982	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1983	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1984	if 'H' in rbData['rbTypes']:
1985	stripH = wx.CheckBox(ResidueRBDisplay,-1,'Strip H-atoms?')
1986	Indx[stripH.GetId()] = rbId
1987	stripH.Bind(wx.EVT_CHECKBOX,OnStripH)
1988	nameSizer.Add(stripH,0,wx.ALIGN_CENTER_VERTICAL)
1989	return nameSizer
1990
1991	def rbResidues(rbId,rbData):
1992
1993	def TypeSelect(event):
1994	AtInfo = data['Residue']['AtInfo']
1995	r,c = event.GetRow(),event.GetCol()
1996	if vecGrid.GetColLabelValue(c) == 'Type':
1997	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1998	if PE.ShowModal() == wx.ID_OK:
1999	if PE.Elem != 'None':
2000	El = PE.Elem.strip().lower().capitalize()
2001	if El not in AtInfo:
2002	Info = G2elem.GetAtomInfo(El)
2003	AtInfo[El] = [Info['Drad']['Color']]
2004	rbData['rbTypes'][r] = El
2005	vecGrid.SetCellValue(r,c,El)
2006	PE.Destroy()
2007
2008	def ChangeCell(event):
2009	r,c = event.GetRow(),event.GetCol()
2010	if r >= 0 and (0 <= c < 3):
2011	try:
2012	val = float(vecGrid.GetCellValue(r,c))
2013	rbData['rbXYZ'][r][c] = val
2014	except ValueError:
2015	pass
2016
2017	def RowSelect(event):
2018	r,c = event.GetRow(),event.GetCol()
2019	if c < 0: #only row clicks
2020	for vecgrid in resList:
2021	vecgrid.ClearSelection()
2022	vecGrid.SelectRow(r,True)
2023
2024	def OnRefSel(event):
2025
2026	Obj = event.GetEventObject()
2027	iref,res,jref = Indx[Obj.GetId()]
2028	sel = Obj.GetValue()
2029	ind = atNames.index(sel)
2030	if rbData['rbTypes'][ind] == 'H':
2031	G2G.G2MessageBox(G2frame,'You should not select an H-atom for rigid body orientation')
2032	rbData['rbRef'][iref] = ind
2033	FillRefChoice(rbId,rbData)
2034	for i,ref in enumerate(RefObjs[jref]):
2035	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
2036	ref.SetValue(atNames[rbData['rbRef'][i]])
2037	rbXYZ = rbData['rbXYZ']
2038	if not iref: #origin change
2039	rbXYZ -= rbXYZ[ind]
2040	#TODO - transform all atom XYZ by axis choices
2041	Xxyz = rbXYZ[rbData['rbRef'][1]]
2042	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
2043	Yxyz = rbXYZ[rbData['rbRef'][2]]
2044	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
2045	Mat = G2mth.getRBTransMat(X,Y)
2046	rbXYZ = np.inner(Mat,rbXYZ).T
2047	rbData['rbXYZ'] = rbXYZ
2048	res.ClearSelection()
2049	resTable = res.GetTable()
2050	for r in range(res.GetNumberRows()):
2051	row = resTable.GetRowValues(r)
2052	row[2:4] = rbXYZ[r]
2053	resTable.SetRowValues(r,row)
2054	res.ForceRefresh()
2055	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2056
2057	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
2058	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
2059	table = []
2060	rowLabels = []
2061	for ivec,xyz in enumerate(rbData['rbXYZ']):
2062	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
2063	rowLabels.append(str(ivec))
2064	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2065	vecGrid = G2G.GSGrid(ResidueRBDisplay)
2066	Indx[vecGrid.GetId()] = rbId
2067	resList.append(vecGrid)
2068	vecGrid.SetTable(vecTable, True)
2069	if 'phoenix' in wx.version():
2070	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
2071	else:
2072	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
2073	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
2074	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
2075	attr = wx.grid.GridCellAttr()
2076	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
2077	for c in range(3):
2078	vecGrid.SetColAttr(c, attr)
2079	for row in range(vecTable.GetNumberRows()):
2080	for col in range(5):
2081	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
2082	vecGrid.AutoSizeColumns(False)
2083	vecSizer = wx.BoxSizer()
2084	vecSizer.Add(vecGrid)
2085
2086	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
2087	atNames = rbData['atNames']
2088	rbRef = rbData['rbRef']
2089	if rbData['rbRef'][3] or rbData['useCount']:
2090	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2091	'Orientation reference non-H atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
2092	atNames[rbRef[1]],atNames[rbRef[2]])),0)
2093	else:
2094	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2095	'Orientation reference non-H atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
2096	refObj = [0,0,0]
2097	for i in range(3):
2098	choices = [atNames[j] for j in refChoice[rbId][i]]
2099	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
2100	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2101	refSel.SetValue(atNames[rbRef[i]])
2102	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
2103	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
2104	refObj[i] = refSel
2105	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
2106	RefObjs.append(refObj)
2107
2108	mainSizer = wx.BoxSizer(wx.VERTICAL)
2109	mainSizer.Add(refAtmSizer)
2110	mainSizer.Add(vecSizer)
2111	return mainSizer
2112
2113	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
2114
2115	def ChangeAngle(event):
2116	event.Skip()
2117	Obj = event.GetEventObject()
2118	rbId,Seq = Indx[Obj.GetId()][:2]
2119	val = Seq[2]
2120	try:
2121	val = float(Obj.GetValue())
2122	Seq[2] = val
2123	except ValueError:
2124	pass
2125	Obj.SetValue('%8.2f'%(val))
2126	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
2127
2128	def OnRadBtn(event):
2129	Obj = event.GetEventObject()
2130	Seq,iSeq,angId = Indx[Obj.GetId()]
2131	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
2132	angSlide.SetValue(int(100*Seq[2]))
2133
2134	def OnDelBtn(event):
2135	Obj = event.GetEventObject()
2136	rbId,Seq = Indx[Obj.GetId()]
2137	data['Residue'][rbId]['rbSeq'].remove(Seq)
2138	wx.CallAfter(UpdateResidueRB,rbId)
2139
2140	seqSizer = wx.FlexGridSizer(0,5,2,2)
2141	seqSizer.AddGrowableCol(3,0)
2142	iBeg,iFin,angle,iMove = Seq
2143	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2144	if not iSeq:
2145	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2146	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2147	else:
2148	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2149	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2150	seqSizer.Add(radBt)
2151	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2152	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2153	seqSizer.Add(delBt)
2154	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2155	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2156	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2157	Indx[delBt.GetId()] = [rbId,Seq]
2158	Indx[ang.GetId()] = [rbId,Seq,ang]
2159	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2160	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2161	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2162	atms = ''
2163	for i in iMove:
2164	atms += ' %s,'%(atNames[i])
2165	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2166	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2167	return seqSizer
2168
2169	def SlideSizer():
2170
2171	def OnSlider(event):
2172	Obj = event.GetEventObject()
2173	rbData = Indx[Obj.GetId()]
2174	iSeq,angId = rbData['SelSeq']
2175	val = float(Obj.GetValue())/100.
2176	rbData['rbSeq'][iSeq][2] = val
2177	Indx[angId][2].SetValue('%8.2f'%(val))
2178	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2179
2180	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2181	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2182	iSeq,angId = rbData['SelSeq']
2183	angSlide = wx.Slider(ResidueRBDisplay,-1,
2184	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2185	style=wx.SL_HORIZONTAL)
2186	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2187	Indx[angSlide.GetId()] = rbData
2188	slideSizer.Add(angSlide,0)
2189	return slideSizer,angSlide
2190
2191	def FillRefChoice(rbId,rbData):
2192	choiceIds = [i for i in range(len(rbData['atNames']))]
2193	for seq in rbData['rbSeq']:
2194	for i in seq[3]:
2195	try:
2196	choiceIds.remove(i)
2197	except ValueError:
2198	pass
2199	rbRef = rbData['rbRef']
2200	for i in range(3):
2201	try:
2202	choiceIds.remove(rbRef[i])
2203	except ValueError:
2204	pass
2205	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2206	for i in range(3):
2207	refChoice[rbId][i].append(rbRef[i])
2208	refChoice[rbId][i].sort()
2209
2210	def OnSelect(event):
2211	rbname = rbchoice[select.GetSelection()]
2212	rbId = RBnames[rbname]
2213	wx.CallLater(100,UpdateResidueRB,rbId)
2214
2215	if ResidueRBDisplay.GetSizer(): ResidueRBDisplay.GetSizer().Clear(True)
2216	RBnames = {}
2217	for rbid in data['RBIds']['Residue']:
2218	RBnames.update({data['Residue'][rbid]['RBname']:rbid,})
2219	if not RBnames:
2220	return
2221	rbchoice = RBnames.keys()
2222	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2223	if len(RBnames) > 1:
2224	selSizer = wx.BoxSizer(wx.HORIZONTAL)
2225	selSizer.Add(wx.StaticText(ResidueRBDisplay,label=' Select residue to view:'),0)
2226	rbchoice.sort()
2227	select = wx.ComboBox(ResidueRBDisplay,choices=rbchoice)
2228	select.Bind(wx.EVT_COMBOBOX,OnSelect)
2229	selSizer.Add(select,0)
2230	ResidueRBSizer.Add(selSizer,0)
2231	if not rbId:
2232	rbId = RBnames[rbchoice[0]]
2233	rbData = data['Residue'][rbId]
2234	FillRefChoice(rbId,rbData)
2235	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2236	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2237	ResidueRBSizer.Add((5,5),0)
2238	if rbData['rbSeq']:
2239	slideSizer,angSlide = SlideSizer()
2240	if len(rbData['rbSeq']):
2241	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2242	'Sel Del Bond Angle Riding atoms'),
2243	0,wx.ALIGN_CENTER_VERTICAL)
2244	for iSeq,Seq in enumerate(rbData['rbSeq']):
2245	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2246	if rbData['rbSeq']:
2247	ResidueRBSizer.Add(slideSizer,)
2248
2249	ResidueRBSizer.Add((5,25),)
2250	ResidueRBSizer.Layout()
2251	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2252	ResidueRBDisplay.SetAutoLayout(True)
2253	Size = ResidueRBSizer.GetMinSize()
2254	ResidueRBDisplay.SetSize(Size)
2255	ResidueRBDisplay.Show()
2256
2257	def SetStatusLine(text):
2258	G2frame.GetStatusBar().SetStatusText(text,1)
2259
2260	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2261	SetStatusLine('')
2262	UpdateVectorRB()
2263	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2264	wx.CallAfter(OnPageChanged,None)

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