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source: trunk/GSASIIrestrGUI.py @ 3682

Last change on this file since 3682 was 3682, checked in by vondreele, 4 years ago
eliminate auto refresh og General after looking at spin ops implement setting bond & angle restraints from CCDC MOGUL csv file
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2018-10-18 20:01:22 +0000 (Thu, 18 Oct 2018) $
5	# $Author: vondreele $
6	# $Revision: 3682 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 3682 2018-10-18 20:01:22Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIrestrGUI: Restraint GUI routines
12	----------------------------------------
13
14	Used to define restraints.
15
16	'''
17	from __future__ import division, print_function
18	import wx
19	import wx.grid as wg
20	import numpy as np
21	import numpy.ma as ma
22	import os.path
23	import GSASIIpath
24	GSASIIpath.SetVersionNumber("$Revision: 3682 $")
25	import GSASIImath as G2mth
26	import GSASIIlattice as G2lat
27	import GSASIIspc as G2spc
28	import GSASIIdataGUI as G2gd
29	import GSASIIplot as G2plt
30	import GSASIIdata as G2data
31	import GSASIIctrlGUI as G2G
32	import GSASIIphsGUI as G2phsGUI
33
34	WACV = wx.ALIGN_CENTER_VERTICAL
35	VERY_LIGHT_GREY = wx.Colour(235,235,235)
36	TabSelectionIdDict = {}
37
38	################################################################################
39	##### Restraints
40	################################################################################
41	def GetSelectedRows(widget):
42	'''Returns a list of selected rows. Rows can be selected, blocks of cells
43	or individual cells can be selected. The column for selected cells is ignored.
44	'''
45	rows = widget.GetSelectedRows()
46	if not rows:
47	top = widget.GetSelectionBlockTopLeft()
48	bot = widget.GetSelectionBlockBottomRight()
49	if top and bot:
50	rows = range(top[0][0],bot[0][0]+1)
51	if not rows:
52	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
53	return rows
54
55	def UpdateRestraints(G2frame,data,phaseName):
56	'''Respond to selection of the Restraints item on the
57	data tree
58	'''
59	# global Pages
60
61	def getMacroFile(macName):
62	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
63	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
64	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
65	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
66	try:
67	macro = ''
68	if dlg.ShowModal() == wx.ID_OK:
69	macfile = dlg.GetPath()
70	macro = open(macfile,'Ur')
71	head = macro.readline()
72	if macName not in head:
73	print (head)
74	print ('** ERROR - wrong restraint macro file selected, try again **')
75	macro = []
76	finally:
77	dlg.Destroy()
78	return macro #advanced past 1st line
79
80	def getMOGULFile():
81	dlg = wx.FileDialog(G2frame,message='Choose MOGUL csv file',
82	defaultDir='.',defaultFile="",wildcard="MOGUL csv file (.csv)\|.csv",
83	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
84	try:
85	mogul = ''
86	if dlg.ShowModal() == wx.ID_OK:
87	csvfile = dlg.GetPath()
88	mogul = open(csvfile,'Ur')
89	head = mogul.readline()
90	if 'Type' not in head:
91	print (head)
92	print ('** ERROR - not a MOGUL csv file selected, try again **')
93	mogul = []
94	finally:
95	dlg.Destroy()
96	return mogul #advanced past 1st line
97
98	def OnPlotAARestraint(event):
99	page = G2frame.restrBook.GetSelection()
100	if 'Torsion' in G2frame.restrBook.GetPageText(page):
101	torNames = []
102	torNames += list(restrData['Torsion']['Coeff'].keys())
103	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
104	try:
105	if dlg.ShowModal() == wx.ID_OK:
106	torName = torNames[dlg.GetSelection()]
107	torsion = G2data.torsionDist[torName]
108	torCoeff = restrData['Torsion']['Coeff'][torName]
109	torList = restrData['Torsion']['Torsions']
110	Names = []
111	Angles = []
112	for i,[indx,ops,cofName,esd] in enumerate(torList):
113	if cofName == torName:
114	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
115	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
116	for atom in atoms:
117	name += ' '+atom[3]
118	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
119	angle = G2mth.getRestTorsion(XYZ,Amat)
120	Angles.append(angle)
121	Names.append(name)
122	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
123	finally:
124	dlg.Destroy()
125
126	elif 'Rama' in G2frame.restrBook.GetPageText(page):
127	ramaNames = ['All',]
128	ramaNames += list(restrData['Rama']['Coeff'].keys())
129	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
130	try:
131	if dlg.ShowModal() == wx.ID_OK:
132	ramaName = ramaNames[dlg.GetSelection()]
133	rama = G2data.ramachandranDist[ramaName]
134	ramaCoeff = []
135	if ramaName != 'All':
136	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
137	ramaList = restrData['Rama']['Ramas']
138	Names = []
139	PhiPsi = []
140	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
141	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
142	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
143	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
144	for atom in atoms:
145	name += ' '+atom[3]
146	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
147	phi,psi = G2mth.getRestRama(XYZ,Amat)
148	PhiPsi.append([phi,psi])
149	Names.append(name)
150	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
151	finally:
152	dlg.Destroy()
153
154	def OnAddRestraint(event):
155	page = G2frame.restrBook.GetSelection()
156	if 'Bond' in G2frame.restrBook.GetPageText(page):
157	AddBondRestraint(restrData['Bond'])
158	elif 'Angle' in G2frame.restrBook.GetPageText(page):
159	AddAngleRestraint(restrData['Angle'])
160	elif 'Plane' in G2frame.restrBook.GetPageText(page):
161	AddPlaneRestraint(restrData['Plane'])
162	elif 'Chem' in G2frame.restrBook.GetPageText(page):
163	AddChemCompRestraint(restrData['ChemComp'])
164	elif 'Texture' in G2frame.restrBook.GetPageText(page):
165	AddTextureRestraint(restrData['Texture'])
166
167	def OnAddAARestraint(event):
168	page = G2frame.restrBook.GetSelection()
169	if 'Bond' in G2frame.restrBook.GetPageText(page):
170	AddAABondRestraint(restrData['Bond'])
171	elif 'Angle' in G2frame.restrBook.GetPageText(page):
172	AddAAAngleRestraint(restrData['Angle'])
173	elif 'Plane' in G2frame.restrBook.GetPageText(page):
174	AddAAPlaneRestraint(restrData['Plane'])
175	elif 'Chiral' in G2frame.restrBook.GetPageText(page):
176	AddAAChiralRestraint(restrData['Chiral'])
177	elif 'Torsion' in G2frame.restrBook.GetPageText(page):
178	AddAATorsionRestraint(restrData['Torsion'])
179	elif 'Rama' in G2frame.restrBook.GetPageText(page):
180	AddAARamaRestraint(restrData['Rama'])
181
182	def OnUseMogul(event):
183	page = G2frame.restrBook.GetSelection()
184	if 'Bond' in G2frame.restrBook.GetPageText(page):
185	AddMogulBondRestraint(restrData['Bond'])
186	elif 'Angle' in G2frame.restrBook.GetPageText(page):
187	AddMogulAngleRestraint(restrData['Angle'])
188
189	def makeChains(Names,Ids):
190	Chains = {}
191	atoms = zip(Names,Ids)
192	for name,Id in atoms:
193	items = name.split(' ',2)
194	rnum,res = items[0].split(':')
195	rnum = int(rnum)
196	if items[1] not in Chains:
197	Residues = {}
198	Chains[items[1]] = Residues
199	if rnum not in Residues:
200	Residues[rnum] = [[],[]]
201	if items[2][3] in [' ','A']:
202	Residues[rnum][0].append([res,items[2],Id])
203	if items[2][3] in [' ','B']:
204	Residues[rnum][1].append([res,items[2],Id])
205	return Chains
206
207	def AddBondRestraint(bondRestData):
208	Lists = {'origin':[],'target':[]}
209	for listName in ['origin','target']:
210	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
211	'Select bond restraint '+listName+' atoms',Names)
212	if dlg.ShowModal() == wx.ID_OK:
213	sel = dlg.GetSelections()
214	for x in sel:
215	if 'all' in Names[x]:
216	allType = Types[x]
217	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
218	if Type == allType and 'all' not in name:
219	Lists[listName].append([Id,Type,coords])
220	else:
221	Lists[listName].append([Ids[x],Types[x],Coords[x],])
222	else:
223	break
224	if len(Lists['origin']) and len(Lists['target']):
225	bond = 1.54
226	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
227	if dlg.ShowModal() == wx.ID_OK:
228	bond = dlg.GetValue()
229	dlg.Destroy()
230	Factor = bondRestData['Range']
231	indices = (-2,-1,0,1,2)
232	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
233	origAtoms = Lists['origin']
234	targAtoms = Lists['target']
235	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
236	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
237	try:
238	Norig = 0
239	for Oid,Otype,Ocoord in origAtoms:
240	Norig += 1
241	dlg.Update(Norig)
242	for Tid,Ttype,Tcoord in targAtoms:
243	if 'macro' in General['Type']:
244	result = [[Tcoord,1,[0,0,0]],]
245	else:
246	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
247	for Txyz,Top,Tunit,Spn in result:
248	Dx = (Txyz-np.array(Ocoord))+Units
249	dx = np.inner(Amat,Dx)
250	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
251	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
252	if np.any(IndB):
253	for indb in IndB:
254	for i in range(len(indb)):
255	unit = Units[indb][i]+Tunit
256	if np.any(unit):
257	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
258	else:
259	Topstr = str(Top)
260	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
261	if newBond not in bondRestData['Bonds']:
262	bondRestData['Bonds'].append(newBond)
263	finally:
264	dlg.Destroy()
265	UpdateBondRestr(bondRestData)
266
267	def AddAABondRestraint(bondRestData):
268	macro = getMacroFile('bond')
269	if not macro:
270	return
271	macStr = macro.readline()
272	atoms = zip(Names,Coords,Ids)
273	Factor = bondRestData['Range']
274	while macStr:
275	items = macStr.split()
276	if 'F' in items[0]:
277	restrData['Bond']['wtFactor'] = float(items[1])
278	elif 'S' in items[0]:
279	oIds = []
280	oCoords = []
281	oDis = []
282	tIds = []
283	tCoords = []
284	tDis = []
285	res = items[1]
286	dist = float(items[2])
287	esd = float(items[3])
288	oAtm,tAtm = items[4:6]
289	for Name,coords,Id in atoms:
290	names = Name.split(' ',2)
291	if res == '*' or res in names[0]:
292	if oAtm.ljust(3) == names[2][:3]:
293	oIds.append(Id)
294	oCoords.append(np.array(coords))
295	oDis.append(names[2][3])
296	if tAtm.ljust(3) == names[2][:3]:
297	tIds.append(Id)
298	tCoords.append(np.array(coords))
299	tDis.append(names[2][3])
300	for i,[oId,oCoord,odis] in enumerate(zip(oIds,oCoords,oDis)):
301	for tId,tCoord,tdis in zip(tIds,tCoords,tDis)[i:]:
302	if odis+tdis in ['AB','BA']:
303	continue
304	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
305	if dist/Factor < obsd < dist*Factor:
306	newBond = [[oId,tId],['1','1'],dist,esd]
307	if newBond not in bondRestData['Bonds']:
308	bondRestData['Bonds'].append(newBond)
309	macStr = macro.readline()
310	macro.close()
311	print(' Found %d bond restraints'%len(bondRestData['Bonds']))
312	UpdateBondRestr(bondRestData)
313
314	def AddMogulBondRestraint(bondRestData):
315	mogul = getMOGULFile()
316	for line in mogul:
317	items = line.split(',')
318	if 'bond' == items[0]:
319	oName,tName = items[2].split()
320	oInd = Names.index(oName)
321	tInd = Names.index(tName)
322	if items[3] != 'No hits':
323	dist = float(items[6])
324	esd = float(items[7])
325	else:
326	dist = float(items[5])
327	esd = 0.02
328	newBond = [[Ids[oInd],Ids[tInd]],['1','1'],dist,esd]
329	if newBond not in bondRestData['Bonds']:
330	bondRestData['Bonds'].append(newBond)
331	UpdateBondRestr(bondRestData)
332
333	def AddAngleRestraint(angleRestData):
334	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
335	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
336	for listName in ['A-atom','B-atom']:
337	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
338	'Select angle restraint '+listName,Names)
339	if dlg.ShowModal() == wx.ID_OK:
340	sel = dlg.GetSelections()
341	for x in sel:
342	if 'all' in Names[x]:
343	allType = Types[x]
344	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
345	if Type == allType and 'all' not in name:
346	if 'A' in listName:
347	Lists[listName].append(Type)
348	else:
349	Lists[listName].append([Id,Type,coords])
350	else:
351	if 'A' in listName:
352	Lists[listName].append(Types[x])
353	else:
354	Lists[listName].append([Ids[x],Types[x],Coords[x],])
355	else:
356	break
357	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
358	if len(Lists['B-atom']):
359	value = 109.54
360	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
361	if dlg.ShowModal() == wx.ID_OK:
362	value = dlg.GetValue()
363	dlg.Destroy()
364
365	Factor = angleRestData['Range']
366	indices = (-2,-1,0,1,2)
367	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
368	VectA = []
369	for Oid,Otype,Ocoord in Lists['B-atom']:
370	IndBlist = []
371	VectB = []
372	for Tid,Ttype,Tcoord in targAtoms:
373	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
374	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
375	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
376	for Txyz,Top,Tunit,Spn in result:
377	Dx = (Txyz-Ocoord)+Units
378	dx = np.inner(Amat,Dx)
379	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
380	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
381	if np.any(IndB):
382	for indb in IndB:
383	for i in range(len(indb)):
384	if str(dx.T[indb][i]) not in IndBlist:
385	IndBlist.append(str(dx.T[indb][i]))
386	unit = Units[indb][i]+Tunit
387	if np.any(unit):
388	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
389	else:
390	Topstr = str(Top)
391	Dist = ma.getdata(dist[indb])[i]
392	if (Dist-AsumR) <= 0.:
393	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
394	VectA.append(VectB)
395	for Vects in VectA:
396	for i,vecta in enumerate(Vects):
397	for vectb in Vects[:i]:
398	if vecta[3] in Lists['A-atom']:
399	ids = [vecta[4],vecta[0],vectb[4]]
400	ops = [vecta[5],vecta[1],vectb[5]]
401	angle = [ids,ops,value,1.0]
402	if angle not in angleRestData['Angles']:
403	angleRestData['Angles'].append(angle)
404	UpdateAngleRestr(angleRestData)
405
406	def AddAAAngleRestraint(angleRestData):
407	macro = getMacroFile('angle')
408	if not macro:
409	return
410	Chains = makeChains(Names,Ids)
411	macStr = macro.readline()
412	while macStr:
413	items = macStr.split()
414	if 'F' in items[0]:
415	restrData['Angle']['wtFactor'] = float(items[1])
416	elif 'S' in items[0]:
417	Res = items[1]
418	Value = float(items[2])
419	Esd = float(items[3])
420	Atms = items[4:7]
421	pAtms = ['','','']
422	for i,atm in enumerate(Atms):
423	if '+' in atm:
424	pAtms[i] = atm.strip('+')
425	ids = [0,0,0]
426	chains = list(Chains.keys())
427	chains.sort()
428	for chain in chains:
429	residues = list(Chains[chain].keys())
430	residues.sort()
431	for residue in residues:
432	for ires in [0,1]:
433	if Res != '*': #works with disordered res
434	for res,name,Id in Chains[chain][residue][ires]:
435	if Res == res:
436	try:
437	ipos = Atms.index(name[:3].strip())
438	ids[ipos] = Id
439	except ValueError:
440	continue
441	else:
442	try:
443	for res,name,Id in Chains[chain][residue][ires]:
444	try:
445	ipos = Atms.index(name[:3].strip())
446	ids[ipos] = Id
447	except ValueError:
448	continue
449	for res,name,Id in Chains[chain][residue+1][ires]:
450	try:
451	ipos = pAtms.index(name[:3].strip())
452	ids[ipos] = Id
453	except ValueError:
454	continue
455	except KeyError:
456	continue
457	if all(ids):
458	angle = [list(ids),['1','1','1'],Value,Esd]
459	if angle not in angleRestData['Angles']:
460	angleRestData['Angles'].append(angle)
461	ids = [0,0,0]
462	macStr = macro.readline()
463	macro.close()
464	print(' Found %d angle restraints'%len(angleRestData['Angles']))
465	UpdateAngleRestr(angleRestData)
466
467	def AddMogulAngleRestraint(angleRestData):
468	mogul = getMOGULFile()
469	for line in mogul:
470	items = line.split(',')
471	if 'angle' == items[0]:
472	aName,bName,cName = items[2].split()
473	aInd = Names.index(aName)
474	bInd = Names.index(bName)
475	cInd = Names.index(cName)
476	if items[3] != 'No hits':
477	angle = float(items[6])
478	esd = float(items[7])
479	else:
480	angle = float(items[5])
481	esd = 2.00
482	newAngle = [[Ids[aInd],Ids[bInd],Ids[cInd]],['1','1','1'],angle,esd]
483	if newAngle not in angleRestData['Angles']:
484	angleRestData['Angles'].append(newAngle)
485	UpdateAngleRestr(angleRestData)
486
487	def AddPlaneRestraint(restrData):
488	ids = []
489	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
490	'Select 4+ atoms',Names[iBeg:])
491	if dlg.ShowModal() == wx.ID_OK:
492	sel = dlg.GetSelections()
493	if len(sel) > 3:
494	for x in sel:
495	ids.append(Ids[x+iBeg])
496	ops = ['1' for i in range(len(sel))]
497	plane = [ids,ops,0.0,0.01]
498	if plane not in restrData['Planes']:
499	restrData['Planes'].append(plane)
500	else:
501	print ('** ERROR - not enough atoms for a plane restraint - try again **')
502	UpdatePlaneRestr(restrData)
503
504	def AddAAPlaneRestraint(planeRestData):
505	macro = getMacroFile('plane')
506	if not macro:
507	return
508	Chains = makeChains(Names,Ids)
509	macStr = macro.readline()
510	while macStr:
511	items = macStr.split()
512	if 'F' in items[0]:
513	restrData['Plane']['wtFactor'] = float(items[1])
514	elif 'S' in items[0]:
515	Res = items[1]
516	Esd = float(items[2])
517	Atms = items[3:]
518	pAtms = ['' for i in Atms]
519	for i,atm in enumerate(Atms):
520	if '+' in atm:
521	pAtms[i] = atm.strip('+')
522	ids = [0,]*len(Atms)
523	ops = ['1' for i in range(len(Atms))]
524	chains = list(Chains.keys())
525	chains.sort()
526	for chain in chains:
527	residues = list(Chains[chain].keys())
528	residues.sort()
529	for residue in residues:
530	for ires in [0,1]:
531	if residue == residues[-1] and Res == '*':
532	continue
533	if Res != '*': #works with disordered res
534	for res,name,Id in Chains[chain][residue][ires]:
535	if Res == res:
536	try:
537	ipos = Atms.index(name[:3].strip())
538	ids[ipos] = Id
539	except ValueError:
540	continue
541	else:
542	try:
543	for res,name,Id in Chains[chain][residue][ires]:
544	try:
545	ipos = Atms.index(name[:3].strip())
546	ids[ipos] = Id
547	except ValueError:
548	continue
549	for res,name,Id in Chains[chain][residue+1][ires]:
550	try:
551	ipos = pAtms.index(name[:3].strip())
552	ids[ipos] = Id
553	except ValueError:
554	continue
555	except KeyError:
556	continue
557	if all(ids):
558	plane = [list(ids),ops,0.0,Esd]
559	if plane not in planeRestData['Planes']:
560	planeRestData['Planes'].append(plane)
561	ids = [0,]*len(Atms)
562	macStr = macro.readline()
563	macro.close()
564	print(' Found %d plane restraints'%len(planeRestData['Planes']))
565	UpdatePlaneRestr(planeRestData)
566
567	def AddAAChiralRestraint(chiralRestData):
568	macro = getMacroFile('chiral')
569	if not macro:
570	return
571	Chains = makeChains(Names,Ids)
572	macStr = macro.readline()
573	while macStr:
574	items = macStr.split()
575	if 'F' in items[0]:
576	restrData['Chiral']['wtFactor'] = float(items[1])
577	elif 'S' in items[0]:
578	Res = items[1]
579	Value = float(items[2])
580	Esd = float(items[3])
581	Atms = items[4:8]
582	ids = [0,0,0,0]
583	chains = list(Chains.keys())
584	chains.sort()
585	for chain in chains:
586	residues = list(Chains[chain].keys())
587	residues.sort()
588	for residue in residues:
589	for ires in [0,1]:
590	if residue == residues[-1] and Res == '*':
591	continue
592	if Res != '*': #works with disordered res
593	for res,name,Id in Chains[chain][residue][ires]:
594	if Res == res:
595	try:
596	ipos = Atms.index(name[:3].strip())
597	ids[ipos] = Id
598	except ValueError:
599	continue
600	else:
601	try:
602	for res,name,Id in Chains[chain][residue][ires]:
603	try:
604	ipos = Atms.index(name[:3].strip())
605	ids[ipos] = Id
606	except ValueError:
607	continue
608	except KeyError:
609	continue
610	if all(ids):
611	chiral = [list(ids),['1','1','1','1'],Value,Esd]
612	if chiral not in chiralRestData['Volumes']:
613	chiralRestData['Volumes'].append(chiral)
614	ids = [0,0,0,0]
615	macStr = macro.readline()
616	macro.close()
617	print(' Found %d chiral volumes restraints'%len(chiralRestData['Volumes']))
618	UpdateChiralRestr(chiralRestData)
619
620	def AddAATorsionRestraint(torsionRestData):
621	macro = getMacroFile('torsion')
622	if not macro:
623	return
624	Chains = makeChains(Names,Ids)
625	macStr = macro.readline()[:-1]
626	while macStr:
627	items = macStr.split()
628	if 'F' in items[0]:
629	restrData['Torsion']['wtFactor'] = float(items[1])
630	elif 'A' in items[0]:
631	name = items[10]
632	coeff = np.zeros(9)
633	for i,item in enumerate(items[1:10]):
634	coeff[i] = float(item)
635	torsionRestData['Coeff'][name] = coeff
636	elif 'S' in items[0]:
637	Name = items[1]
638	Res = items[2]
639	Esd = float(items[3])
640	Atms = items[4:8]
641	pAtms = ['','','','']
642	for i,atm in enumerate(Atms):
643	if '+' in atm:
644	pAtms[i] = atm.strip('+')
645	ids = [0,0,0,0]
646	chains = list(Chains.keys())
647	chains.sort()
648	for chain in chains:
649	residues = list(Chains[chain].keys())
650	residues.sort()
651	for residue in residues:
652	for ires in [0,1]:
653	if residue == residues[-1] and Res == '*':
654	continue
655	if Res != '*': #works with disordered res
656	for res,name,Id in Chains[chain][residue][ires]:
657	if Res == res:
658	try:
659	ipos = Atms.index(name[:3].strip())
660	ids[ipos] = Id
661	except ValueError:
662	continue
663	else:
664	try:
665	for res,name,Id in Chains[chain][residue][ires]:
666	try:
667	ipos = Atms.index(name[:3].strip())
668	ids[ipos] = Id
669	except ValueError:
670	continue
671	for res,name,Id in Chains[chain][residue+1][ires]:
672	try:
673	ipos = pAtms.index(name[:3].strip())
674	ids[ipos] = Id
675	except ValueError:
676	continue
677	except KeyError:
678	continue
679	if all(ids):
680	torsion = [list(ids),['1','1','1','1'],Name,Esd]
681	if torsion not in torsionRestData['Torsions']:
682	torsionRestData['Torsions'].append(torsion)
683	ids = [0,0,0,0]
684	macStr = macro.readline()
685	macro.close()
686	print(' Found %d torsion restraints'%len(torsionRestData['Torsions']))
687	UpdateTorsionRestr(torsionRestData)
688
689	def AddAARamaRestraint(ramaRestData):
690	macro = getMacroFile('Ramachandran')
691	if not macro:
692	return
693	Chains = makeChains(Names,Ids)
694	macStr = macro.readline()
695	while macStr:
696	items = macStr.split()
697	if 'F' in items[0]:
698	restrData['Rama']['wtFactor'] = float(items[1])
699	elif 'A' in items[0]:
700	nTerms = int(items[1])
701	name = items[2]
702	coeff = np.zeros((nTerms,6))
703	for i in range(nTerms):
704	macStr = macro.readline()
705	items = macStr.split()
706	for j,val in enumerate(items):
707	coeff[i][j] = float(val)
708	ramaRestData['Coeff'][name] = coeff
709	elif 'S' in items[0]:
710	Name = items[1]
711	Res = items[2]
712	Esd = float(items[3])
713	Atms = items[4:9]
714	mAtms = ['','','','','']
715	pAtms = ['','','','','']
716	for i,atm in enumerate(Atms):
717	if '+' in atm:
718	pAtms[i] = atm.strip('+')
719	elif '-' in atm:
720	mAtms[i] = atm.strip('-')
721	ids = [0,0,0,0,0]
722	chains = list(Chains.keys())
723	chains.sort()
724	for chain in chains:
725	residues = list(Chains[chain].keys())
726	residues.sort()
727	if not (any(mAtms) or any(pAtms)):
728	for residue in residues:
729	for ires in [0,1]:
730	for res,name,Id in Chains[chain][residue][ires]:
731	if Res == res:
732	try:
733	ipos = Atms.index(name[:3].strip())
734	ids[ipos] = Id
735	except ValueError:
736	continue
737	if all(ids):
738	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
739	if rama not in ramaRestData['Ramas']:
740	ramaRestData['Ramas'].append(rama)
741	ids = [0,0,0,0,0]
742	else:
743	for ires,residue in enumerate(residues[1:-1]):
744	for jres in [0,1]:
745	try:
746	for res,name,Id in Chains[chain][residue-1][jres]:
747	try:
748	ipos = mAtms.index(name[:3].strip())
749	ids[ipos] = Id
750	except ValueError:
751	continue
752	for res,name,Id in Chains[chain][residue+1][jres]:
753	try:
754	ipos = pAtms.index(name[:3].strip())
755	ids[ipos] = Id
756	except ValueError:
757	continue
758	for res,name,Id in Chains[chain][residue][jres]:
759	if Res == res:
760	try:
761	ipos = Atms.index(name[:3].strip())
762	ids[ipos] = Id
763	except ValueError:
764	continue
765	if all(ids):
766	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
767	if rama not in ramaRestData['Ramas']:
768	ramaRestData['Ramas'].append(rama)
769	ids = [0,0,0,0,0]
770	except KeyError:
771	continue
772	macStr = macro.readline()
773	macro.close()
774	print(' Found %d Ramachandran restraints'%len(ramaRestData['Ramas']))
775	UpdateRamaRestr(ramaRestData)
776
777	def AddChemCompRestraint(chemcompRestData):
778	ids = []
779	factors = []
780	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
781	'Select atoms',Names)
782	if dlg.ShowModal() == wx.ID_OK:
783	sel = dlg.GetSelections()
784	for x in sel:
785	if 'all' in Names[x]:
786	allType = Types[x]
787	for name,Type,Id in zip(Names,Types,Ids):
788	if Type == allType and 'all' not in name:
789	ids.append(Id)
790	factors.append(1.0)
791	else:
792	ids.append(Ids[x])
793	factors.append(1.0)
794	dlg.Destroy()
795	if len(ids) > 0:
796	value = 1.0
797	dlg = G2G.SingleFloatDialog(G2frame,'Cell sum','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
798	if dlg.ShowModal() == wx.ID_OK:
799	value = dlg.GetValue()
800	comp = [ids,factors,value,0.01]
801	if comp not in chemcompRestData['Sites']:
802	chemcompRestData['Sites'].append(comp)
803	UpdateChemcompRestr(chemcompRestData)
804	else:
805	print ('** ERROR - not enough atoms for a composition restraint - try again **')
806
807	def AddTextureRestraint(textureRestData):
808	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
809	if dlg.ShowModal() == wx.ID_OK:
810	text = dlg.GetValue()
811	vals = text.split()
812	try:
813	hkl = [int(vals[i]) for i in range(3)]
814	texture = [hkl,24,0.01,False,1.0]
815	if texture not in textureRestData['HKLs']:
816	textureRestData['HKLs'].append(texture)
817	UpdateTextureRestr(textureRestData)
818	except (ValueError,IndexError):
819	print ('** ERROR - bad input of h k l - try again **')
820	dlg.Destroy()
821
822	def WtBox(wind,restData):
823	if 'Range' not in restData: restData['Range'] = 1.1 #patch
824
825	def OnUseData(event):
826	Obj = event.GetEventObject()
827	restData['Use'] = Obj.GetValue()
828
829	wtBox = wx.BoxSizer(wx.HORIZONTAL)
830	wtBox.Add(wx.StaticText(wind,-1,'Phase '+phaseName+' Restraint weight factor: '),0,WACV)
831	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
832	wtBox.Add(wtfactor,0,WACV)
833	useData = wx.CheckBox(wind,-1,label=' Use?')
834	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
835	useData.SetValue(restData['Use'])
836	wtBox.Add(useData,0,WACV)
837	if 'Bonds' in restData or 'Angles' in restData:
838	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,WACV)
839	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
840	wtBox.Add(sRange,0,WACV)
841	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,WACV)
842	return wtBox
843
844	def OnRowSelect(event):
845	r,c = event.GetRow(),event.GetCol()
846	Obj = event.GetEventObject()
847	if r < 0 and c < 0:
848	if Obj.IsSelection():
849	Obj.ClearSelection()
850	else:
851	for row in range(Obj.GetNumberRows()):
852	Obj.SelectRow(row,True)
853	elif c < 0: #only row clicks
854	if event.ControlDown():
855	if r in Obj.GetSelectedRows():
856	Obj.DeselectRow(r)
857	else:
858	Obj.SelectRow(r,True)
859	elif event.ShiftDown():
860	indxs = Obj.GetSelectedRows()
861	Obj.ClearSelection()
862	ibeg = 0
863	if indxs:
864	ibeg = indxs[-1]
865	for row in range(ibeg,r+1):
866	Obj.SelectRow(row,True)
867	else:
868	Obj.ClearSelection()
869	Obj.SelectRow(r,True)
870
871
872	def UpdateBondRestr(bondRestData):
873
874	def OnCellChange(event):
875	r,c = event.GetRow(),event.GetCol()
876	try:
877	new = float(bondTable.GetValue(r,c))
878	if new <= 0.:
879	raise ValueError
880	bondRestData['Bonds'][r][c] = new
881	except ValueError:
882	pass
883	wx.CallAfter(UpdateBondRestr,bondRestData)
884
885	def OnChangeValue(event):
886	rows = GetSelectedRows(Bonds)
887	if not rows:
888	return
889	Bonds.ClearSelection()
890	val = bondList[rows[0]][2]
891	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
892	if dlg.ShowModal() == wx.ID_OK:
893	parm = dlg.GetValue()
894	for r in rows:
895	bondRestData['Bonds'][r][2] = parm
896	dlg.Destroy()
897	UpdateBondRestr(bondRestData)
898
899	def OnChangeEsd(event):
900	rows = GetSelectedRows(Bonds)
901	if not rows:
902	return
903	Bonds.ClearSelection()
904	val = bondList[rows[0]][3]
905	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
906	if dlg.ShowModal() == wx.ID_OK:
907	parm = dlg.GetValue()
908	for r in rows:
909	bondRestData['Bonds'][r][3] = parm
910	dlg.Destroy()
911	UpdateBondRestr(bondRestData)
912
913	def OnDeleteRestraint(event):
914	rows = GetSelectedRows(Bonds)
915	if not rows:
916	return
917	Bonds.ClearSelection()
918	rows.sort()
919	rows.reverse()
920	for row in rows:
921	bondList.remove(bondList[row])
922	UpdateBondRestr(bondRestData)
923
924	if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True)
925	mainSizer = wx.BoxSizer(wx.VERTICAL)
926	mainSizer.Add((5,5),0)
927	mainSizer.Add(WtBox(BondRestr,bondRestData),0,WACV)
928
929	bondList = bondRestData['Bonds']
930	if len(bondList) and len(bondList[0]) == 6: #patch
931	bondList = bondRestData['Bonds'] = []
932	if len(bondList):
933	table = []
934	rowLabels = []
935	bad = []
936	chisq = 0.
937	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
938	if 'macro' in General['Type']:
939	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
940	for i,[indx,ops,obs,esd] in enumerate(bondList):
941	try:
942	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
943	name = ''
944	for atom in atoms:
945	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
946	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
947	calc = G2mth.getRestDist(XYZ,Amat)
948	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
949	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
950	rowLabels.append(str(i))
951	except KeyError:
952	print ('** WARNING - missing atom - restraint deleted **')
953	bad.append(i)
954	else:
955	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
956	for i,[indx,ops,obs,esd] in enumerate(bondList):
957	try:
958	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
959	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
960	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
961	calc = G2mth.getRestDist(XYZ,Amat)
962	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
963	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
964	rowLabels.append(str(i))
965	except KeyError:
966	print ('** WARNING - missing atom - restraint deleted **')
967	bad.append(i)
968	if len(bad):
969	bad.reverse()
970	for ibad in bad:
971	del bondList[ibad]
972	if len(bondList):
973	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
974	Bonds = G2G.GSGrid(BondRestr)
975	Bonds.SetTable(bondTable, True)
976	Bonds.AutoSizeColumns(False)
977	for r in range(len(bondList)):
978	for c in [0,1,4]:
979	Bonds.SetReadOnly(r,c,True)
980	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
981	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
982	if 'phoenix' in wx.version():
983	Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
984	else:
985	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
986	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
987	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
988	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
989	mainSizer.Add(wx.StaticText(BondRestr,-1,
990	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
991	%(chisq,chisq/len(bondList))),0,WACV)
992	Bonds.SetScrollRate(10,10)
993	Bonds.SetMinSize((-1,300))
994	mainSizer.Add(Bonds,1,wx.EXPAND,1)
995	else:
996	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
997	else:
998	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
999
1000	wx.CallAfter(G2phsGUI.SetPhaseWindow,BondRestr,mainSizer,Scroll=0)
1001
1002	def UpdateAngleRestr(angleRestData):
1003
1004	def OnCellChange(event):
1005	r,c = event.GetRow(),event.GetCol()
1006	try:
1007	new = float(angleTable.GetValue(r,c))
1008	if new <= 0. or new > 180.:
1009	raise ValueError
1010	angleRestData['Angles'][r][c] = new
1011	except ValueError:
1012	pass
1013	wx.CallAfter(UpdateAngleRestr,angleRestData)
1014
1015	def OnChangeValue(event):
1016	rows = GetSelectedRows(Angles)
1017	if not rows:
1018	return
1019	Angles.ClearSelection()
1020	val = angleList[rows[0]][2]
1021	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
1022	if dlg.ShowModal() == wx.ID_OK:
1023	parm = dlg.GetValue()
1024	for r in rows:
1025	angleRestData['Angles'][r][2] = parm
1026	dlg.Destroy()
1027	UpdateAngleRestr(angleRestData)
1028
1029	def OnChangeEsd(event):
1030	rows = GetSelectedRows(Angles)
1031	if not rows:
1032	return
1033	Angles.ClearSelection()
1034	val = angleList[rows[0]][3]
1035	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
1036	if dlg.ShowModal() == wx.ID_OK:
1037	parm = dlg.GetValue()
1038	for r in rows:
1039	angleRestData['Angles'][r][3] = parm
1040	dlg.Destroy()
1041	UpdateAngleRestr(angleRestData)
1042
1043	def OnDeleteRestraint(event):
1044	rows = GetSelectedRows(Angles)
1045	if not rows:
1046	return
1047	rows.sort()
1048	rows.reverse()
1049	for row in rows:
1050	angleList.remove(angleList[row])
1051	UpdateAngleRestr(angleRestData)
1052
1053	if AngleRestr.GetSizer():
1054	AngleRestr.GetSizer().Clear(True)
1055	mainSizer = wx.BoxSizer(wx.VERTICAL)
1056	mainSizer.Add((5,5),0)
1057	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,WACV)
1058
1059	angleList = angleRestData['Angles']
1060	if len(angleList):
1061	table = []
1062	rowLabels = []
1063	bad = []
1064	chisq = 0.
1065	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1066	if 'macro' in General['Type']:
1067	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1068	for i,[indx,ops,obs,esd] in enumerate(angleList):
1069	try:
1070	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1071	name = ''
1072	for atom in atoms:
1073	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1074	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1075	calc = G2mth.getRestAngle(XYZ,Amat)
1076	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1077	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1078	rowLabels.append(str(i))
1079	except KeyError:
1080	print ('** WARNING - missing atom - restraint deleted **')
1081	bad.append(i)
1082	else:
1083	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1084	for i,[indx,ops,obs,esd] in enumerate(angleList):
1085	try:
1086	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1087	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1088	'+('+ops[2]+')'
1089	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1090	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1091	calc = G2mth.getRestAngle(XYZ,Amat)
1092	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1093	table.append([name,calc,obs,esd,(obs-calc)/esd])
1094	rowLabels.append(str(i))
1095	except KeyError:
1096	print ('** WARNING - missing atom - restraint deleted **')
1097	bad.append(i)
1098	if len(bad):
1099	bad.reverse()
1100	for ibad in bad:
1101	del angleList[ibad]
1102	if len(angleList):
1103	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1104	Angles = G2G.GSGrid(AngleRestr)
1105	Angles.SetTable(angleTable, True)
1106	Angles.AutoSizeColumns(False)
1107	for r in range(len(angleList)):
1108	for c in [0,1,4]:
1109	Angles.SetReadOnly(r,c,True)
1110	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1111	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1112	if 'phoenix' in wx.version():
1113	Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1114	else:
1115	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1116	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1117	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1118	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1119	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1120	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1121	%(chisq,chisq/len(angleList))),0,WACV)
1122	Angles.SetScrollRate(10,10)
1123	Angles.SetMinSize((-1,300))
1124	mainSizer.Add(Angles,1,wx.EXPAND,1)
1125	else:
1126	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1127	else:
1128	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1129	wx.CallAfter(G2phsGUI.SetPhaseWindow,AngleRestr,mainSizer,Scroll=0)
1130
1131	def UpdatePlaneRestr(planeRestData):
1132
1133	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1134	for item in items:
1135	if item.GetLabel() in ['Change value']:
1136	item.Enable(False)
1137
1138	def OnCellChange(event):
1139	r,c = event.GetRow(),event.GetCol()
1140	try:
1141	new = float(planeTable.GetValue(r,c))
1142	if new <= 0.:
1143	raise ValueError
1144	planeRestData['Planes'][r][c] = new
1145	except ValueError:
1146	pass
1147	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1148
1149	def OnChangeEsd(event):
1150	rows = GetSelectedRows(Planes)
1151	if not rows:
1152	return
1153	Planes.ClearSelection()
1154	val = planeList[rows[0]][3]
1155	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1156	if dlg.ShowModal() == wx.ID_OK:
1157	parm = dlg.GetValue()
1158	for r in rows:
1159	planeRestData['Planes'][r][3] = parm
1160	dlg.Destroy()
1161	UpdatePlaneRestr(planeRestData)
1162
1163	def OnDeleteRestraint(event):
1164	rows = GetSelectedRows(Planes)
1165	if not rows:
1166	return
1167	rows.sort()
1168	rows.reverse()
1169	for row in rows:
1170	planeList.remove(planeList[row])
1171	UpdatePlaneRestr(planeRestData)
1172
1173	if PlaneRestr.GetSizer():
1174	PlaneRestr.GetSizer().Clear(True)
1175	mainSizer = wx.BoxSizer(wx.VERTICAL)
1176	mainSizer.Add((5,5),0)
1177	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,WACV)
1178
1179	planeList = planeRestData['Planes']
1180	if len(planeList):
1181	table = []
1182	rowLabels = []
1183	bad = []
1184	chisq = 0.
1185	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1186	if 'macro' in General['Type']:
1187	colLabels = ['(res) atom','calc','target','esd']
1188	for i,[indx,ops,obs,esd] in enumerate(planeList):
1189	try:
1190	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1191	name = ''
1192	for a,atom in enumerate(atoms):
1193	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1194	if (a+1)%3 == 0:
1195	name += '\n'
1196	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1197	calc = G2mth.getRestPlane(XYZ,Amat)
1198	chisq += planeRestData['wtFactor']((calc)/esd)*2
1199	table.append([name[:-3],calc,obs,esd])
1200	rowLabels.append(str(i))
1201	except KeyError:
1202	print ('** WARNING - missing atom - restraint deleted **')
1203	bad.append(i)
1204	else:
1205	colLabels = ['atom+SymOp','calc','target','esd']
1206	for i,[indx,ops,obs,esd] in enumerate(planeList):
1207	try:
1208	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1209	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1210	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1211	calc = G2mth.getRestPlane(XYZ,Amat)
1212	chisq += planeRestData['wtFactor']((calc)/esd)*2
1213	name = ''
1214	for a,atom in enumerate(atoms):
1215	name += atom+'+ ('+ops[a]+'),'
1216	if (a+1)%3 == 0:
1217	name += '\n'
1218	table.append([name[:-1],calc,obs,esd])
1219	rowLabels.append(str(i))
1220	except KeyError:
1221	print ('** WARNING - missing atom - restraint deleted **')
1222	bad.append(i)
1223	if len(bad):
1224	bad.reverse()
1225	for ibad in bad:
1226	del planeList[ibad]
1227	if len(planeList):
1228	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1229	Planes = G2G.GSGrid(PlaneRestr)
1230	Planes.SetTable(planeTable, True)
1231	Planes.AutoSizeColumns(False)
1232	Planes.AutoSizeRows(False)
1233	for r in range(len(planeList)):
1234	for c in range(3):
1235	Planes.SetReadOnly(r,c,True)
1236	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1237	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1238	if 'phoenix' in wx.version():
1239	Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1240	else:
1241	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1242	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1243	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1244	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1245	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1246	%(chisq,chisq/len(planeList))),0,WACV)
1247	Planes.SetScrollRate(10,10)
1248	Planes.SetMinSize((-1,300))
1249	mainSizer.Add(Planes,1,wx.EXPAND,1)
1250	else:
1251	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1252	else:
1253	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1254
1255	G2phsGUI.SetPhaseWindow(PlaneRestr,mainSizer,Scroll=0)
1256
1257	def UpdateChiralRestr(chiralRestData):
1258
1259	def OnCellChange(event):
1260	r,c = event.GetRow(),event.GetCol()
1261	try:
1262	new = float(volumeTable.GetValue(r,c))
1263	if new <= 0.:
1264	raise ValueError
1265	chiralRestData['Volumes'][r][c] = new
1266	except ValueError:
1267	pass
1268	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1269
1270	def OnDeleteRestraint(event):
1271	rows = GetSelectedRows(Volumes)
1272	if not rows:
1273	return
1274	rows.sort()
1275	rows.reverse()
1276	for row in rows:
1277	volumeList.remove(volumeList[row])
1278	UpdateChiralRestr(chiralRestData)
1279
1280	def OnChangeValue(event):
1281	rows = GetSelectedRows(Volumes)
1282	if not rows:
1283	return
1284	Volumes.ClearSelection()
1285	val = volumeList[rows[0]][2]
1286	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1287	if dlg.ShowModal() == wx.ID_OK:
1288	parm = dlg.GetValue()
1289	for r in rows:
1290	chiralRestData['Volumes'][r][2] = parm
1291	dlg.Destroy()
1292	UpdateChiralRestr(chiralRestData)
1293
1294	def OnChangeEsd(event):
1295	rows = GetSelectedRows(Volumes)
1296	if not rows:
1297	return
1298	Volumes.ClearSelection()
1299	val = volumeList[rows[0]][3]
1300	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1301	if dlg.ShowModal() == wx.ID_OK:
1302	parm = dlg.GetValue()
1303	for r in rows:
1304	chiralRestData['Volumes'][r][3] = parm
1305	dlg.Destroy()
1306	UpdateChiralRestr(chiralRestData)
1307
1308	if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True)
1309	mainSizer = wx.BoxSizer(wx.VERTICAL)
1310	mainSizer.Add((5,5),0)
1311	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,WACV)
1312
1313	volumeList = chiralRestData['Volumes']
1314	if len(volumeList):
1315	table = []
1316	rowLabels = []
1317	bad = []
1318	chisq = 0.
1319	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1320	if 'macro' in General['Type']:
1321	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1322	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1323	try:
1324	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1325	name = ''
1326	for atom in atoms:
1327	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1328	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1329	calc = G2mth.getRestChiral(XYZ,Amat)
1330	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1331	table.append([name,calc,obs,esd,(obs-calc)/esd])
1332	rowLabels.append(str(i))
1333	except KeyError:
1334	print ('** WARNING - missing atom - restraint deleted **')
1335	bad.append(i)
1336	else:
1337	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1338	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1339	try:
1340	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1341	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1342	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1343	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1344	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1345	calc = G2mth.getRestChiral(XYZ,Amat)
1346	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1347	table.append([name,calc,obs,esd,(obs-calc)/esd])
1348	rowLabels.append(str(i))
1349	except KeyError:
1350	print ('** WARNING - missing atom - restraint deleted **')
1351	bad.append(i)
1352	if len(bad):
1353	bad.reverse()
1354	for ibad in bad:
1355	del volumeList[ibad]
1356	if len(volumeList):
1357	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1358	Volumes = G2G.GSGrid(ChiralRestr)
1359	Volumes.SetTable(volumeTable, True)
1360	Volumes.AutoSizeColumns(False)
1361	for r in range(len(volumeList)):
1362	for c in [0,1,4]:
1363	Volumes.SetReadOnly(r,c,True)
1364	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1365	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1366	if 'phoenix' in wx.version():
1367	Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1368	else:
1369	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1370	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1371	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1372	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1373	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1374	%(chisq,chisq/len(volumeList))),0,WACV)
1375	Volumes.SetScrollRate(10,10)
1376	Volumes.SetMinSize((-1,300))
1377	mainSizer.Add(Volumes,1,wx.EXPAND,1)
1378	else:
1379	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1380	else:
1381	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1382
1383	G2phsGUI.SetPhaseWindow(ChiralRestr,mainSizer,Scroll=0)
1384
1385	def UpdateTorsionRestr(torsionRestData):
1386
1387	def OnCellChange(event):
1388	r,c = event.GetRow(),event.GetCol()
1389	try:
1390	new = float(torsionTable.GetValue(r,c))
1391	if new <= 0. or new > 5.:
1392	raise ValueError
1393	torsionRestData['Torsions'][r][3] = new #only esd is editable
1394	except ValueError:
1395	pass
1396	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1397
1398	def OnDeleteRestraint(event):
1399	rows = GetSelectedRows(TorsionRestr.Torsions)
1400	if not rows:
1401	return
1402	rows.sort()
1403	rows.reverse()
1404	for row in rows:
1405	torsionList.remove(torsionList[row])
1406	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1407
1408	def OnChangeEsd(event):
1409	rows = GetSelectedRows(TorsionRestr.Torsions)
1410	if not rows:
1411	return
1412	TorsionRestr.Torsions.ClearSelection()
1413	val = torsionList[rows[0]][4]
1414	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1415	if dlg.ShowModal() == wx.ID_OK:
1416	parm = dlg.GetValue()
1417	for r in rows:
1418	torsionRestData['Torsions'][r][4] = parm
1419	dlg.Destroy()
1420	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1421
1422	def coeffSizer():
1423	table = []
1424	rowLabels = []
1425	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1426	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1427	for item in coeffDict:
1428	rowLabels.append(item)
1429	table.append(coeffDict[item])
1430	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1431	Coeff = G2G.GSGrid(TorsionRestr)
1432	Coeff.SetScrollRate(0,10)
1433	Coeff.SetTable(coeffTable, True)
1434	Coeff.AutoSizeColumns(False)
1435	for r in range(len(coeffDict)):
1436	for c in range(9):
1437	Coeff.SetReadOnly(r,c,True)
1438	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1439	Coeff.SetMaxSize((-1,200))
1440	return Coeff
1441
1442	if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True)
1443	mainSizer = wx.BoxSizer(wx.VERTICAL)
1444	mainSizer.Add((5,5),0)
1445	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,WACV)
1446
1447	coeffDict = torsionRestData['Coeff']
1448	torsionList = torsionRestData['Torsions']
1449	if len(coeffDict):
1450	mainSizer.Add((5,5))
1451	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,WACV)
1452	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1453
1454	if len(torsionList):
1455	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion restraints:'),0,WACV)
1456	table = []
1457	rowLabels = []
1458	bad = []
1459	chisq = 0.
1460	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1461	if 'macro' in General['Type']:
1462	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1463	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1464	try:
1465	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1466	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1467	for atom in atoms:
1468	name += ' '+atom[3]
1469	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1470	tor = G2mth.getRestTorsion(XYZ,Amat)
1471	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1472	chisq += torsionRestData['wtFactor'](restr/esd)*2
1473	table.append([name,cofName,tor,calc,restr,esd])
1474	rowLabels.append(str(i))
1475	except KeyError:
1476	print ('** WARNING - missing atom - restraint deleted **')
1477	bad.append(i)
1478	if len(bad):
1479	bad.reverse()
1480	for ibad in bad:
1481	del torsionList[ibad]
1482	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1483	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1484	TorsionRestr.Torsions.SetTable(torsionTable, True)
1485	TorsionRestr.Torsions.AutoSizeColumns(False)
1486	for r in range(len(torsionList)):
1487	for c in range(5):
1488	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1489	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1490	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1491	if 'phoenix' in wx.version():
1492	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1493	else:
1494	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1495	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1496	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1497	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1498	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1499	%(chisq,chisq/len(torsionList))),0,WACV)
1500	TorsionRestr.Torsions.SetScrollRate(10,10)
1501	TorsionRestr.Torsions.SetMinSize((-1,300))
1502	mainSizer.Add(TorsionRestr.Torsions,1,wx.EXPAND,1)
1503
1504	else:
1505	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1506
1507	G2phsGUI.SetPhaseWindow(TorsionRestr,mainSizer,Scroll=0)
1508
1509	def UpdateRamaRestr(ramaRestData):
1510
1511	def OnCellChange(event):
1512	r,c = event.GetRow(),event.GetCol()
1513	try:
1514	new = float(ramaTable.GetValue(r,c))
1515	if new <= 0. or new > 5.:
1516	raise ValueError
1517	ramaRestData['Ramas'][r][4] = new #only esd is editable
1518	except ValueError:
1519	pass
1520	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1521
1522	def OnDeleteRestraint(event):
1523	rows = GetSelectedRows(RamaRestr.Ramas)
1524	if not rows:
1525	return
1526	rows.sort()
1527	rows.reverse()
1528	for row in rows:
1529	ramaList.remove(ramaList[row])
1530	UpdateRamaRestr(ramaRestData)
1531
1532	def OnChangeEsd(event):
1533	rows = GetSelectedRows(RamaRestr.Ramas)
1534	if not rows:
1535	return
1536	RamaRestr.Ramas.ClearSelection()
1537	val = ramaList[rows[0]][4]
1538	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1539	if dlg.ShowModal() == wx.ID_OK:
1540	parm = dlg.GetValue()
1541	for r in rows:
1542	ramaRestData['Ramas'][r][4] = parm
1543	dlg.Destroy()
1544	UpdateRamaRestr(ramaRestData)
1545
1546	def coeffSizer():
1547	table = []
1548	rowLabels = []
1549	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1550	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1551	for item in coeffDict:
1552	for i,term in enumerate(coeffDict[item]):
1553	rowLabels.append(item+' term:'+str(i))
1554	table.append(term)
1555	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1556	Coeff = G2G.GSGrid(RamaRestr)
1557	Coeff.SetScrollRate(0,10)
1558	Coeff.SetTable(coeffTable, True)
1559	Coeff.AutoSizeColumns(False)
1560	for r in range(Coeff.GetNumberRows()):
1561	for c in range(6):
1562	Coeff.SetReadOnly(r,c,True)
1563	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1564	Coeff.SetMaxSize((-1,200))
1565	return Coeff
1566
1567	if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True)
1568	mainSizer = wx.BoxSizer(wx.VERTICAL)
1569	mainSizer.Add((5,5),0)
1570	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,WACV)
1571	ramaList = ramaRestData['Ramas']
1572	coeffDict = ramaRestData['Coeff']
1573	if len(coeffDict):
1574	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,WACV)
1575	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1576
1577	if len(ramaList):
1578	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,WACV)
1579	table = []
1580	rowLabels = []
1581	bad = []
1582	chisq = 0.
1583	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1584	if 'macro' in General['Type']:
1585	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1586	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1587	try:
1588	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1589	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1590	for atom in atoms:
1591	name += ' '+atom[3]
1592	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1593	phi,psi = G2mth.getRestRama(XYZ,Amat)
1594	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1595	chisq += ramaRestData['wtFactor'](restr/esd)*2
1596	table.append([name,cofName,phi,psi,calc,restr,esd])
1597	rowLabels.append(str(i))
1598	except KeyError:
1599	print ('** WARNING - missing atom - restraint deleted **')
1600	bad.append(i)
1601	if len(bad):
1602	bad.reverse()
1603	for ibad in bad:
1604	del ramaList[ibad]
1605	if len(ramaList):
1606	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1607	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1608	RamaRestr.Ramas.SetTable(ramaTable, True)
1609	RamaRestr.Ramas.AutoSizeColumns(False)
1610	for r in range(len(ramaList)):
1611	for c in range(6):
1612	RamaRestr.Ramas.SetReadOnly(r,c,True)
1613	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1614	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1615	if 'phoenix' in wx.version():
1616	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1617	else:
1618	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1619	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1620	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1621	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1622	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1623	%(chisq,chisq/len(ramaList))),0,WACV)
1624	RamaRestr.Ramas.SetScrollRate(10,10)
1625	RamaRestr.Ramas.SetMinSize((-1,300))
1626	mainSizer.Add(RamaRestr.Ramas,1,wx.EXPAND,1)
1627	else:
1628	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1629
1630	G2phsGUI.SetPhaseWindow(RamaRestr,mainSizer,Scroll=0)
1631
1632	def UpdateChemcompRestr(chemcompRestData):
1633
1634	def OnCellChange(event):
1635	r,c = event.GetRow(),event.GetCol()
1636	rowLabl = ChemComps.GetRowLabelValue(r)
1637	row = int(rowLabl.split(':')[1])
1638	if 'Restr' in rowLabl:
1639	try:
1640	new = float(chemcompTable.GetValue(r,c))
1641	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1642	except ValueError:
1643	pass
1644	else:
1645	try:
1646	new = float(chemcompTable.GetValue(r,c))
1647	id = int(rowLabl.split(':')[2])
1648	chemcompRestData['Sites'][row][1][id] = new #only factor
1649	except ValueError:
1650	pass
1651	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1652
1653	def OnDeleteRestraint(event):
1654	#rows = GetSelectedRows()
1655	rows = ChemComps.GetSelectedRows()
1656	if not rows:
1657	return
1658	rowLabl = ChemComps.GetRowLabelValue(r)
1659	row = int(rowLabl.split(':')[1])
1660	if 'Restr' in rowLabl:
1661	del chemcompList[row]
1662	else:
1663	term = int(rowLabl.split(':')[2])
1664	del chemcompList[row][0][term]
1665	del chemcompList[row][1][term]
1666	UpdateChemcompRestr(chemcompRestData)
1667
1668	def OnChangeValue(event):
1669	rows = GetSelectedRows(ChemComps)
1670	if not rows:
1671	return
1672	ChemComps.ClearSelection()
1673	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1674	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1675	if dlg.ShowModal() == wx.ID_OK:
1676	parm = dlg.GetValue()
1677	for r in rows:
1678	rowLabl = ChemComps.GetRowLabelValue(r)
1679	if 'term' in rowLabl:
1680	items = rowLabl.split(':')
1681	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1682	dlg.Destroy()
1683	UpdateChemcompRestr(chemcompRestData)
1684
1685	if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True)
1686	mainSizer = wx.BoxSizer(wx.VERTICAL)
1687	mainSizer.Add((5,5),0)
1688	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,WACV)
1689	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1690	'NB: The chemical restraint sum is over the unit cell contents'),0,WACV)
1691	mainSizer.Add((5,5),0)
1692
1693	chemcompList = chemcompRestData['Sites']
1694	if len(chemcompList):
1695	table = []
1696	rowLabels = []
1697	bad = []
1698	chisq = 0.
1699	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1700	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1701	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1702	try:
1703	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1704	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1705	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1706	mulfrac = mul*frac
1707	calcs = mulfracfactors
1708	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1709	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1710	table.append([atom,mf,fr,clc,'',''])
1711	rowLabels.append('term:'+str(i)+':'+str(iatm))
1712	table.append(['Sum','','',np.sum(calcs),obs,esd])
1713	rowLabels.append('Restr:'+str(i))
1714	except KeyError:
1715	print ('** WARNING - missing atom - restraint deleted **')
1716	bad.append(i)
1717	if len(bad):
1718	bad.reverse()
1719	for ibad in bad:
1720	del chemcompList[ibad]
1721	if len(chemcompList):
1722	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1723	ChemComps = G2G.GSGrid(ChemCompRestr)
1724	ChemComps.SetTable(chemcompTable, True)
1725	ChemComps.AutoSizeColumns(False)
1726	for r in range(chemcompTable.GetNumberRows()):
1727	for c in range(2):
1728	ChemComps.SetReadOnly(r,c,True)
1729	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1730	if 'Restr' in ChemComps.GetRowLabelValue(r):
1731	for c in range(4):
1732	ChemComps.SetReadOnly(r,c,True)
1733	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1734	for c in [1,2]:
1735	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1736	else:
1737	for c in [3,4,5]:
1738	ChemComps.SetReadOnly(r,c,True)
1739	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1740	for c in [4,5]:
1741	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1742
1743	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1744	if 'phoenix' in wx.version():
1745	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1746	else:
1747	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1748	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1749	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1750	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1751	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1752	%(chisq,chisq/len(chemcompList))),0,WACV)
1753	mainSizer.Add(ChemComps,0,)
1754	else:
1755	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1756	else:
1757	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1758
1759	G2phsGUI.SetPhaseWindow(ChemCompRestr,mainSizer,Scroll=0)
1760
1761	def UpdateTextureRestr(textureRestData):
1762
1763	def OnDeleteRestraint(event):
1764	rows = GetSelectedRows(Textures)
1765	if not rows:
1766	return
1767	rows.sort()
1768	rows.reverse()
1769	for row in rows:
1770	textureList.remove(textureList[row])
1771	wx.CallAfter(UpdateTextureRestr,textureRestData)
1772
1773	def OnCellChange(event):
1774	r,c = event.GetRow(),event.GetCol()
1775	try:
1776	if c == 1: #grid size
1777	new = int(textureTable.GetValue(r,c))
1778	if new < 6 or new > 24:
1779	raise ValueError
1780	elif c in [2,4]: #esds
1781	new = float(textureTable.GetValue(r,c))
1782	if new < -1. or new > 2.:
1783	raise ValueError
1784	else:
1785	new = textureTable.GetValue(r,c)
1786	textureRestData['HKLs'][r][c] = new
1787	except ValueError:
1788	pass
1789	wx.CallAfter(UpdateTextureRestr,textureRestData)
1790
1791	if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True)
1792	mainSizer = wx.BoxSizer(wx.VERTICAL)
1793	mainSizer.Add((5,5),0)
1794	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,WACV)
1795	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1796	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1797	' "unit esd" gives a bias toward a flatter polefigure'),0,WACV)
1798	mainSizer.Add((5,5),0)
1799
1800	textureList = textureRestData['HKLs']
1801	if len(textureList):
1802	table = []
1803	rowLabels = []
1804	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1805	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1806	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1807	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1808	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1809	rowLabels.append(str(i))
1810	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1811	Textures = G2G.GSGrid(TextureRestr)
1812	Textures.SetTable(textureTable, True)
1813	Textures.AutoSizeColumns(False)
1814	for r in range(len(textureList)):
1815	Textures.SetReadOnly(r,0,True)
1816	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1817	if not textureTable.GetValue(r,3):
1818	Textures.SetReadOnly(r,4,True)
1819	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1820	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1821	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1822	if 'phoenix' in wx.version():
1823	Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1824	else:
1825	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1826	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1827	mainSizer.Add(Textures,0,)
1828	else:
1829	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1830	G2phsGUI.SetPhaseWindow(TextureRestr,mainSizer,Scroll=0)
1831
1832	def OnPageChanged(event):
1833	page = event.GetSelection()
1834	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1835	text = G2frame.restrBook.GetPageText(page)
1836	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change value')
1837	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,False)
1838	if text == 'Bond':
1839	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1840	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1841	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1842	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
1843	bondRestData = restrData['Bond']
1844	UpdateBondRestr(bondRestData)
1845	elif text == 'Angle':
1846	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1847	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1848	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1849	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
1850	angleRestData = restrData['Angle']
1851	UpdateAngleRestr(angleRestData)
1852	elif text == 'Plane':
1853	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1854	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1855	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1856	planeRestData = restrData['Plane']
1857	UpdatePlaneRestr(planeRestData)
1858	elif text == 'Chiral':
1859	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1860	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1861	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1862	chiralRestData = restrData['Chiral']
1863	UpdateChiralRestr(chiralRestData)
1864	elif text == 'Torsion':
1865	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1866	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1867	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1868	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1869	torsionRestData = restrData['Torsion']
1870	UpdateTorsionRestr(torsionRestData)
1871	elif text == 'Ramachandran':
1872	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1873	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1874	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1875	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1876	ramaRestData = restrData['Rama']
1877	UpdateRamaRestr(ramaRestData)
1878	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1879	elif text == 'Chem. comp.':
1880	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1881	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1882	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change factor')
1883	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1884	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
1885	chemcompRestData = restrData['ChemComp']
1886	UpdateChemcompRestr(chemcompRestData)
1887	elif text == 'Texture':
1888	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1889	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1890	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1891	textureRestData = restrData['Texture']
1892	UpdateTextureRestr(textureRestData)
1893	event.Skip()
1894
1895	# def RaisePage(event):
1896	# 'Respond to a "select tab" menu button'
1897	# # class PseudoEvent(object):
1898	# # def __init__(self,page): self.page = page
1899	# # def Skip(self): pass
1900	# # def GetSelection(self): return self.page
1901	# try:
1902	# i = tabIndex.get(event.GetId())
1903	# G2frame.restrBook.SetSelection(i)
1904	# #OnPageChanged(PseudoEvent(i))
1905	# except ValueError:
1906	# print('Unexpected event in RaisePage')
1907	#
1908	def OnSelectPage(event):
1909	'Called when an item is selected from the Select page menu'
1910	# lookup the menu item that called us and get its text
1911	tabname = TabSelectionIdDict.get(event.GetId())
1912	if not tabname:
1913	print ('Warning: menu item not in dict! id= %d'%event.GetId())
1914	return
1915	# find the matching tab
1916	for PageNum in range(G2frame.restrBook.GetPageCount()):
1917	if tabname == G2frame.restrBook.GetPageText(PageNum):
1918	G2frame.restrBook.SetSelection(PageNum)
1919	return
1920	else:
1921	print ("Warning: tab "+tabname+" was not found")
1922
1923	# UpdateRestraints execution starts here
1924	try:
1925	phasedata = G2frame.GetPhaseData()[phaseName]
1926	except KeyError: #delete unknown or previously deleted phases from Restraints
1927	rId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Restraints')
1928	pId = G2gd.GetGPXtreeItemId(G2frame,rId,phaseName)
1929	G2frame.GPXtree.Delete(pId)
1930	print('Unknown phase '+phaseName+' is deleted from Restraints')
1931	return
1932	restrData = data[phaseName]
1933	if 'Bond' not in restrData:
1934	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
1935	if 'Angle' not in restrData:
1936	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
1937	if 'Plane' not in restrData:
1938	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
1939	if 'Chiral' not in restrData:
1940	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
1941	if 'Torsion' not in restrData:
1942	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
1943	if 'Rama' not in restrData:
1944	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
1945	if 'Texture' not in restrData:
1946	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
1947	if 'ChemComp' not in restrData:
1948	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
1949	General = phasedata['General']
1950	Cell = General['Cell'][1:7] #skip flag & volume
1951	Amat,Bmat = G2lat.cell2AB(Cell)
1952	SGData = General['SGData']
1953	cx,ct,cs,cia = General['AtomPtrs']
1954	Atoms = phasedata['Atoms']
1955	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
1956	if 'macro' in General['Type']:
1957	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3].ljust(4) for atom in Atoms]
1958	Ids = []
1959	Coords = []
1960	Types = []
1961	else:
1962	Names = ['all '+ name for name in General['AtomTypes']]
1963	iBeg = len(Names)
1964	Types = [name for name in General['AtomTypes']]
1965	Coords = [ [] for type in Types]
1966	Ids = [ 0 for type in Types]
1967	Names += [atom[ct-1] for atom in Atoms]
1968	Types += [atom[ct] for atom in Atoms]
1969	Coords += [atom[cx:cx+3] for atom in Atoms]
1970	Ids += [atom[cia+8] for atom in Atoms]
1971	rama = G2data.ramachandranDist['All']
1972	ramaName = 'All'
1973	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1974	G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2G.wxID_RESTRAINTADD)
1975	G2frame.Bind(wx.EVT_MENU, OnUseMogul, id=G2G.wxID_USEMOGUL)
1976	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
1977	if 'macro' in phasedata['General']['Type']:
1978	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,True)
1979	G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2G.wxID_AARESTRAINTADD)
1980	G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2G.wxID_AARESTRAINTPLOT)
1981
1982	# GUI defined here
1983	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1984	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
1985	# clear menu and menu pointers
1986	Pages = []
1987
1988	txt = 'Bond'
1989	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
1990	G2frame.restrBook.AddPage(BondRestr,txt)
1991	Pages.append(txt)
1992
1993	txt = 'Angle'
1994	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
1995	G2frame.restrBook.AddPage(AngleRestr,txt)
1996	Pages.append(txt)
1997
1998	txt = 'Plane'
1999	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
2000	G2frame.restrBook.AddPage(PlaneRestr,txt)
2001	Pages.append(txt)
2002
2003	txt = 'Chiral'
2004	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
2005	G2frame.restrBook.AddPage(ChiralRestr,txt)
2006	Pages.append(txt)
2007
2008	if 'macro' in General['Type']:
2009	txt = 'Torsion'
2010	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
2011	G2frame.restrBook.AddPage(TorsionRestr,txt)
2012	Pages.append(txt)
2013
2014	txt = 'Ramachandran'
2015	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
2016	G2frame.restrBook.AddPage(RamaRestr,txt)
2017	Pages.append(txt)
2018
2019	txt = 'Chem. comp.'
2020	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
2021	G2frame.restrBook.AddPage(ChemCompRestr,txt)
2022	Pages.append(txt)
2023
2024	if General['SH Texture']['Order']:
2025	txt = 'Texture'
2026	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
2027	G2frame.restrBook.AddPage(TextureRestr,txt)
2028	Pages.append(txt)
2029
2030	UpdateBondRestr(restrData['Bond'])
2031
2032	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2033
2034	# fill page selection menu
2035	menu = G2frame.dataWindow.RestraintTab
2036	for page in Pages:
2037	if menu.FindItem(page) >= 0: continue # is tab already in menu?
2038	Id = wx.NewId()
2039	TabSelectionIdDict[Id] = page
2040	menu.Append(Id,page,'')
2041	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)

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