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source: trunk/GSASIIrestrGUI.py @ 2450

Last change on this file since 2450 was 2431, checked in by vondreele, 9 years ago
fix problem with wxPython 3.x with changing text entry focus. Needed a event.Skip() in every TextCtrl? event handler. Hope I got them all...
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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2016-08-18 18:29:15 +0000 (Thu, 18 Aug 2016) $
5	# $Author: vondreele $
6	# $Revision: 2431 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 2431 2016-08-18 18:29:15Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIrestrGUI: Restraint GUI routines
12	----------------------------------------
13
14	Used to define restraints.
15
16	'''
17	import wx
18	import wx.grid as wg
19	import time
20	import numpy as np
21	import numpy.ma as ma
22	import os.path
23	import GSASIIpath
24	GSASIIpath.SetVersionNumber("$Revision: 2431 $")
25	import GSASIImath as G2mth
26	import GSASIIlattice as G2lat
27	import GSASIIspc as G2spc
28	import GSASIIgrid as G2gd
29	import GSASIIplot as G2plt
30	import GSASIIdata as G2data
31	import GSASIIctrls as G2G
32
33	VERY_LIGHT_GREY = wx.Colour(235,235,235)
34
35	################################################################################
36	##### Restraints
37	################################################################################
38	def GetSelectedRows(widget):
39	'''Returns a list of selected rows. Rows can be selected, blocks of cells
40	or individual cells can be selected. The column for selected cells is ignored.
41	'''
42	rows = widget.GetSelectedRows()
43	if not rows:
44	top = widget.GetSelectionBlockTopLeft()
45	bot = widget.GetSelectionBlockBottomRight()
46	if top and bot:
47	rows = range(top[0][0],bot[0][0]+1)
48	if not rows:
49	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
50	return rows
51
52	def UpdateRestraints(G2frame,data,Phases,phaseName):
53	'''Respond to selection of the Restraints item on the
54	data tree
55	'''
56	if not Phases:
57	print 'There are no phases to form restraints'
58	return
59	if not len(Phases):
60	print 'There are no phases to form restraints'
61	return
62	phasedata = Phases[phaseName]
63	tabIndex = {}
64	if phaseName not in data:
65	data[phaseName] = {}
66	restrData = data[phaseName]
67	if 'Bond' not in restrData:
68	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
69	if 'Angle' not in restrData:
70	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
71	if 'Plane' not in restrData:
72	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
73	if 'Chiral' not in restrData:
74	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
75	if 'Torsion' not in restrData:
76	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
77	if 'Rama' not in restrData:
78	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
79	if 'Texture' not in restrData:
80	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
81	if 'ChemComp' not in restrData:
82	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
83	General = phasedata['General']
84	Cell = General['Cell'][1:7] #skip flag & volume
85	Amat,Bmat = G2lat.cell2AB(Cell)
86	SGData = General['SGData']
87	cx,ct,cs,cia = General['AtomPtrs']
88	Atoms = phasedata['Atoms']
89	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
90	if 'macro' in General['Type']:
91	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3] for atom in Atoms]
92	Ids = []
93	Coords = []
94	Types = []
95	else:
96	Names = ['all '+ name for name in General['AtomTypes']]
97	iBeg = len(Names)
98	Types = [name for name in General['AtomTypes']]
99	Coords = [ [] for type in Types]
100	Ids = [ 0 for type in Types]
101	Names += [atom[ct-1] for atom in Atoms]
102	Types += [atom[ct] for atom in Atoms]
103	Coords += [atom[cx:cx+3] for atom in Atoms]
104	Ids += [atom[cia+8] for atom in Atoms]
105	rama = G2data.ramachandranDist['All']
106	ramaName = 'All'
107
108	def OnSelectPhase(event):
109	dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',Phases.keys())
110	try:
111	if dlg.ShowModal() == wx.ID_OK:
112	phaseName = Phases.keys()[dlg.GetSelection()]
113	UpdateRestraints(G2frame,data,Phases,phaseName)
114	finally:
115	dlg.Destroy()
116
117	def getMacroFile(macName):
118	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
119	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
120	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
121	style=wx.OPEN \| wx.CHANGE_DIR)
122	try:
123	if dlg.ShowModal() == wx.ID_OK:
124	macfile = dlg.GetPath()
125	macro = open(macfile,'Ur')
126	head = macro.readline()
127	if macName not in head:
128	print head
129	print '** ERROR - wrong restraint macro file selected, try again **'
130	macro = []
131	else: # cancel was pressed
132	macxro = []
133	finally:
134	dlg.Destroy()
135	return macro #advanced past 1st line
136
137	def OnPlotAARestraint(event):
138	page = G2frame.dataDisplay.GetSelection()
139	if 'Torsion' in G2frame.dataDisplay.GetPageText(page):
140	torNames = []
141	torNames += restrData['Torsion']['Coeff'].keys()
142	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
143	try:
144	if dlg.ShowModal() == wx.ID_OK:
145	torName = torNames[dlg.GetSelection()]
146	torsion = G2data.torsionDist[torName]
147	torCoeff = restrData['Torsion']['Coeff'][torName]
148	torList = restrData['Torsion']['Torsions']
149	Names = []
150	Angles = []
151	for i,[indx,ops,cofName,esd] in enumerate(torList):
152	if cofName == torName:
153	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
154	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
155	for atom in atoms:
156	name += ' '+atom[3]
157	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
158	angle = G2mth.getRestTorsion(XYZ,Amat)
159	Angles.append(angle)
160	Names.append(name)
161	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
162	finally:
163	dlg.Destroy()
164
165	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
166	ramaNames = ['All',]
167	ramaNames += restrData['Rama']['Coeff'].keys()
168	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
169	try:
170	if dlg.ShowModal() == wx.ID_OK:
171	ramaName = ramaNames[dlg.GetSelection()]
172	rama = G2data.ramachandranDist[ramaName]
173	ramaCoeff = []
174	if ramaName != 'All':
175	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
176	ramaList = restrData['Rama']['Ramas']
177	Names = []
178	PhiPsi = []
179	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
180	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
181	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
182	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
183	for atom in atoms:
184	name += ' '+atom[3]
185	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
186	phi,psi = G2mth.getRestRama(XYZ,Amat)
187	PhiPsi.append([phi,psi])
188	Names.append(name)
189	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
190	finally:
191	dlg.Destroy()
192
193	def OnAddRestraint(event):
194	page = G2frame.dataDisplay.GetSelection()
195	if 'Bond' in G2frame.dataDisplay.GetPageText(page):
196	AddBondRestraint(restrData['Bond'])
197	elif 'Angle' in G2frame.dataDisplay.GetPageText(page):
198	AddAngleRestraint(restrData['Angle'])
199	elif 'Plane' in G2frame.dataDisplay.GetPageText(page):
200	AddPlaneRestraint(restrData['Plane'])
201	elif 'Chem' in G2frame.dataDisplay.GetPageText(page):
202	AddChemCompRestraint(restrData['ChemComp'])
203	elif 'Texture' in G2frame.dataDisplay.GetPageText(page):
204	AddTextureRestraint(restrData['Texture'])
205
206	def OnAddAARestraint(event):
207	page = G2frame.dataDisplay.GetSelection()
208	if 'Bond' in G2frame.dataDisplay.GetPageText(page):
209	AddAABondRestraint(restrData['Bond'])
210	elif 'Angle' in G2frame.dataDisplay.GetPageText(page):
211	AddAAAngleRestraint(restrData['Angle'])
212	elif 'Plane' in G2frame.dataDisplay.GetPageText(page):
213	AddAAPlaneRestraint(restrData['Plane'])
214	elif 'Chiral' in G2frame.dataDisplay.GetPageText(page):
215	AddAAChiralRestraint(restrData['Chiral'])
216	elif 'Torsion' in G2frame.dataDisplay.GetPageText(page):
217	AddAATorsionRestraint(restrData['Torsion'])
218	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
219	AddAARamaRestraint(restrData['Rama'])
220
221	def AddBondRestraint(bondRestData):
222	Lists = {'origin':[],'target':[]}
223	for listName in ['origin','target']:
224	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
225	'Select bond restraint '+listName+' atoms',Names)
226	if dlg.ShowModal() == wx.ID_OK:
227	sel = dlg.GetSelections()
228	for x in sel:
229	if 'all' in Names[x]:
230	allType = Types[x]
231	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
232	if Type == allType and 'all' not in name:
233	Lists[listName].append([id,Type,coords])
234	else:
235	Lists[listName].append([Ids[x],Types[x],Coords[x],])
236	else:
237	break
238	if len(Lists['origin']) and len(Lists['target']):
239	bond = 1.54
240	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
241	if dlg.ShowModal() == wx.ID_OK:
242	bond = dlg.GetValue()
243	dlg.Destroy()
244	Factor = bondRestData['Range']
245	indices = (-1,0,1)
246	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
247	origAtoms = Lists['origin']
248	targAtoms = Lists['target']
249	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
250	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
251	try:
252	Norig = 0
253	for Oid,Otype,Ocoord in origAtoms:
254	Norig += 1
255	dlg.Update(Norig)
256	for Tid,Ttype,Tcoord in targAtoms:
257	if 'macro' in General['Type']:
258	result = [[Tcoord,1,[0,0,0]],]
259	else:
260	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
261	for Txyz,Top,Tunit in result:
262	Dx = (Txyz-np.array(Ocoord))+Units
263	dx = np.inner(Amat,Dx)
264	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
265	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
266	if np.any(IndB):
267	for indb in IndB:
268	for i in range(len(indb)):
269	unit = Units[indb][i]+Tunit
270	if np.any(unit):
271	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
272	else:
273	Topstr = str(Top)
274	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
275	if newBond not in bondRestData['Bonds']:
276	bondRestData['Bonds'].append(newBond)
277	finally:
278	dlg.Destroy()
279	UpdateBondRestr(bondRestData)
280
281	def AddAABondRestraint(bondRestData):
282	Radii = dict(zip(General['AtomTypes'],General['BondRadii']))
283	macro = getMacroFile('bond')
284	if not macro:
285	return
286	macStr = macro.readline()
287	atoms = zip(Names,Coords,Ids)
288
289	Factor = bondRestData['Range']
290	while macStr:
291	items = macStr.split()
292	if 'F' in items[0]:
293	restrData['Bond']['wtFactor'] = float(items[1])
294	elif 'S' in items[0]:
295	oIds = []
296	oCoords = []
297	tIds = []
298	tCoords = []
299	res = items[1]
300	dist = float(items[2])
301	esd = float(items[3])
302	oAtm,tAtm = items[4:6]
303	for Name,coords,Id in atoms:
304	names = Name.split()
305	if res == '*' or res in names[0]:
306	if oAtm == names[2]:
307	oIds.append(Id)
308	oCoords.append(np.array(coords))
309	if tAtm == names[2]:
310	tIds.append(Id)
311	tCoords.append(np.array(coords))
312	for i,[oId,oCoord] in enumerate(zip(oIds,oCoords)):
313	for tId,tCoord in zip(tIds,tCoords)[i:]:
314	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
315	if dist/Factor < obsd < dist*Factor:
316	newBond = [[oId,tId],['1','1'],dist,esd]
317	if newBond not in bondRestData['Bonds']:
318	bondRestData['Bonds'].append(newBond)
319	macStr = macro.readline()
320	macro.close()
321	UpdateBondRestr(bondRestData)
322
323	def AddAngleRestraint(angleRestData):
324	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
325	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
326	for listName in ['A-atom','B-atom']:
327	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
328	'Select angle restraint '+listName,Names)
329	if dlg.ShowModal() == wx.ID_OK:
330	sel = dlg.GetSelections()
331	for x in sel:
332	if 'all' in Names[x]:
333	allType = Types[x]
334	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
335	if Type == allType and 'all' not in name:
336	if 'A' in listName:
337	Lists[listName].append(Type)
338	else:
339	Lists[listName].append([id,Type,coords])
340	else:
341	if 'A' in listName:
342	Lists[listName].append(Types[x])
343	else:
344	Lists[listName].append([Ids[x],Types[x],Coords[x],])
345	else:
346	break
347	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
348	if len(Lists['B-atom']):
349	value = 109.54
350	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
351	if dlg.ShowModal() == wx.ID_OK:
352	value = dlg.GetValue()
353	dlg.Destroy()
354
355	Factor = angleRestData['Range']
356	indices = (-1,0,1)
357	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
358	VectA = []
359	for Oid,Otype,Ocoord in Lists['B-atom']:
360	IndBlist = []
361	VectB = []
362	for Tid,Ttype,Tcoord in targAtoms:
363	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
364	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
365	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
366	for Txyz,Top,Tunit in result:
367	Dx = (Txyz-Ocoord)+Units
368	dx = np.inner(Amat,Dx)
369	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
370	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
371	if np.any(IndB):
372	for indb in IndB:
373	for i in range(len(indb)):
374	if str(dx.T[indb][i]) not in IndBlist:
375	IndBlist.append(str(dx.T[indb][i]))
376	unit = Units[indb][i]+Tunit
377	if np.any(unit):
378	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
379	else:
380	Topstr = str(Top)
381	Dist = ma.getdata(dist[indb])[i]
382	if (Dist-AsumR) <= 0.:
383	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
384	VectA.append(VectB)
385	for Vects in VectA:
386	for i,vecta in enumerate(Vects):
387	for vectb in Vects[:i]:
388	if vecta[3] in Lists['A-atom']:
389	ids = [vecta[4],vecta[0],vectb[4]]
390	ops = [vecta[5],vecta[1],vectb[5]]
391	XYZ = np.array([vecta[6],vecta[2],vectb[6]])
392	angle = [ids,ops,value,1.0]
393	if angle not in angleRestData['Angles']:
394	angleRestData['Angles'].append(angle)
395	UpdateAngleRestr(angleRestData)
396
397	def AddAAAngleRestraint(angleRestData):
398	macro = getMacroFile('angle')
399	if not macro:
400	return
401	atoms = zip(Names,Ids)
402	macStr = macro.readline()
403	while macStr:
404	items = macStr.split()
405	if 'F' in items[0]:
406	restrData['Angle']['wtFactor'] = float(items[1])
407	elif 'S' in items[0]:
408	res = items[1]
409	value = float(items[2])
410	esd = float(items[3])
411	Atms = items[4:7]
412	pAtms = ['','','']
413	for i,atm in enumerate(Atms):
414	if '+' in atm:
415	pAtms[i] = atm.strip('+')
416	ids = np.array([0,0,0])
417	rNum = -1
418	for name,id in atoms:
419	names = name.split()
420	tNum = int(names[0].split(':')[0])
421	if res in names[0]:
422	try:
423	ipos = Atms.index(names[2])
424	ids[ipos] = id
425	except ValueError:
426	continue
427	elif res == '*':
428	try:
429	ipos = Atms.index(names[2])
430	if not np.all(ids):
431	rNum = int(names[0].split(':')[0])
432	ids[ipos] = id
433	except ValueError:
434	try:
435	if tNum == rNum+1:
436	ipos = pAtms.index(names[2])
437	ids[ipos] = id
438	except ValueError:
439	continue
440	if np.all(ids):
441	angle = [list(ids),['1','1','1'],value,esd]
442	if angle not in angleRestData['Angles']:
443	angleRestData['Angles'].append(angle)
444	ids = np.array([0,0,0])
445	macStr = macro.readline()
446	macro.close()
447	UpdateAngleRestr(angleRestData)
448
449	def AddPlaneRestraint(restrData):
450	ids = []
451	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
452	'Select 4+ atoms',Names[iBeg:])
453	if dlg.ShowModal() == wx.ID_OK:
454	sel = dlg.GetSelections()
455	if len(sel) > 3:
456	for x in sel:
457	ids.append(Ids[x+iBeg])
458	ops = ['1' for i in range(len(sel))]
459	plane = [ids,ops,0.0,0.01]
460	if plane not in restrData['Planes']:
461	restrData['Planes'].append(plane)
462	else:
463	print '** ERROR - not enough atoms for a plane restraint - try again **'
464	UpdatePlaneRestr(restrData)
465
466	def AddAAPlaneRestraint(planeRestData):
467	macro = getMacroFile('plane')
468	if not macro:
469	return
470	atoms = zip(Names,Ids)
471	macStr = macro.readline()
472	while macStr:
473	items = macStr.split()
474	if 'F' in items[0]:
475	restrData['Plane']['wtFactor'] = float(items[1])
476	elif 'S' in items[0]:
477	res = items[1]
478	esd = float(items[2])
479	Atms = items[3:]
480	pAtms = ['' for i in Atms]
481	for i,atm in enumerate(Atms):
482	if '+' in atm:
483	pAtms[i] = atm.strip('+')
484	rNum = -1
485	ids = np.zeros(len(Atms))
486	ops = ['1' for i in range(len(Atms))]
487	for name,id in atoms:
488	names = name.split()
489	tNum = int(names[0].split(':')[0])
490	if res in names[0]:
491	try:
492	ipos = Atms.index(names[2])
493	ids[ipos] = id
494	except ValueError:
495	continue
496	elif res == '*':
497	try:
498	ipos = Atms.index(names[2])
499	if not np.all(ids):
500	rNum = int(names[0].split(':')[0])
501	ids[ipos] = id
502	except ValueError:
503	try:
504	if tNum == rNum+1:
505	ipos = pAtms.index(names[2])
506	ids[ipos] = id
507	except ValueError:
508	continue
509	if np.all(ids):
510	plane = [list(ids),ops,0.0,esd]
511	if plane not in planeRestData['Planes']:
512	planeRestData['Planes'].append(plane)
513	ids = np.zeros(len(Atms))
514	macStr = macro.readline()
515	macro.close()
516	UpdatePlaneRestr(planeRestData)
517
518	def AddAAChiralRestraint(chiralRestData):
519	macro = getMacroFile('chiral')
520	if not macro:
521	return
522	atoms = zip(Names,Ids)
523	macStr = macro.readline()
524	while macStr:
525	items = macStr.split()
526	if 'F' in items[0]:
527	restrData['Chiral']['wtFactor'] = float(items[1])
528	elif 'S' in items[0]:
529	res = items[1]
530	value = float(items[2])
531	esd = float(items[3])
532	Atms = items[4:8]
533	ids = np.array([0,0,0,0])
534	for name,id in atoms:
535	names = name.split()
536	if res in names[0]:
537	try:
538	ipos = Atms.index(names[2])
539	ids[ipos] = id
540	except ValueError:
541	pass
542	if np.all(ids):
543	chiral = [list(ids),['1','1','1','1'],value,esd]
544	if chiral not in chiralRestData['Volumes']:
545	chiralRestData['Volumes'].append(chiral)
546	ids = np.array([0,0,0,0])
547	macStr = macro.readline()
548	macro.close()
549	UpdateChiralRestr(chiralRestData)
550
551	def makeChains(Names,Ids):
552	Chains = {}
553	chain = ''
554	atoms = zip(Names,Ids)
555	for name,id in atoms:
556	items = name.split()
557	rnum,res = items[0].split(':')
558	if items[1] not in Chains:
559	Residues = {}
560	Chains[items[1]] = Residues
561	if int(rnum) not in Residues:
562	Residues[int(rnum)] = []
563	Residues[int(rnum)].append([res,items[2],id])
564	return Chains
565
566	def AddAATorsionRestraint(torsionRestData):
567	macro = getMacroFile('torsion')
568	if not macro:
569	return
570	Chains = makeChains(Names,Ids)
571	macStr = macro.readline()[:-1]
572	while macStr:
573	items = macStr.split()
574	if 'F' in items[0]:
575	restrData['Torsion']['wtFactor'] = float(items[1])
576	elif 'A' in items[0]:
577	name = items[10]
578	coeff = np.zeros(9)
579	for i,item in enumerate(items[1:10]):
580	coeff[i] = float(item)
581	torsionRestData['Coeff'][name] = coeff
582	elif 'S' in items[0]:
583	Name = items[1]
584	Res = items[2]
585	Esd = float(items[3])
586	Atms = items[4:8]
587	pAtms = ['','','','']
588	for i,atm in enumerate(Atms):
589	if '+' in atm:
590	pAtms[i] = atm.strip('+')
591	ids = np.array([0,0,0,0])
592	chains = Chains.keys()
593	chains.sort()
594	for chain in chains:
595	residues = Chains[chain].keys()
596	residues.sort()
597	for residue in residues:
598	if residue == residues[-1] and Res == '*':
599	continue
600	if Res != '*':
601	for res,name,id in Chains[chain][residue]:
602	if Res == res:
603	try:
604	ipos = Atms.index(name)
605	ids[ipos] = id
606	except ValueError:
607	continue
608	else:
609	try:
610	for res,name,id in Chains[chain][residue]:
611	try:
612	ipos = Atms.index(name)
613	ids[ipos] = id
614	except ValueError:
615	continue
616	for res,name,id in Chains[chain][residue+1]:
617	try:
618	ipos = pAtms.index(name)
619	ids[ipos] = id
620	except ValueError:
621	continue
622	except KeyError:
623	continue
624	if np.all(ids):
625	torsion = [list(ids),['1','1','1','1'],Name,Esd]
626	if torsion not in torsionRestData['Torsions']:
627	torsionRestData['Torsions'].append(torsion)
628	ids = np.array([0,0,0,0])
629	macStr = macro.readline()
630	macro.close()
631	UpdateTorsionRestr(torsionRestData)
632
633	def AddAARamaRestraint(ramaRestData):
634	macro = getMacroFile('Ramachandran')
635	if not macro:
636	return
637	Chains = makeChains(Names,Ids)
638	macStr = macro.readline()
639	while macStr:
640	items = macStr.split()
641	if 'F' in items[0]:
642	restrData['Rama']['wtFactor'] = float(items[1])
643	elif 'A' in items[0]:
644	nTerms = int(items[1])
645	name = items[2]
646	coeff = np.zeros((nTerms,6))
647	for i in range(nTerms):
648	macStr = macro.readline()
649	items = macStr.split()
650	for j,val in enumerate(items):
651	coeff[i][j] = float(val)
652	ramaRestData['Coeff'][name] = coeff
653	elif 'S' in items[0]:
654	Name = items[1]
655	Res = items[2]
656	Esd = float(items[3])
657	Atms = items[4:9]
658	mAtms = ['','','','','']
659	pAtms = ['','','','','']
660	for i,atm in enumerate(Atms):
661	if '+' in atm:
662	pAtms[i] = atm.strip('+')
663	elif '-' in atm:
664	mAtms[i] = atm.strip('-')
665	ids = np.array([0,0,0,0,0])
666	chains = Chains.keys()
667	chains.sort()
668	for chain in chains:
669	residues = Chains[chain].keys()
670	residues.sort()
671	if not (any(mAtms) or any(pAtms)):
672	for residue in residues:
673	for res,name,id in Chains[chain][residue]:
674	if Res == res:
675	try:
676	ipos = Atms.index(name)
677	ids[ipos] = id
678	except ValueError:
679	continue
680	if np.all(ids):
681	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
682	if rama not in ramaRestData['Ramas']:
683	ramaRestData['Ramas'].append(rama)
684	ids = np.array([0,0,0,0,0])
685	else:
686	for residue in residues[1:-1]:
687	try:
688	for res,name,id in Chains[chain][residue-1]:
689	try:
690	ipos = mAtms.index(name)
691	ids[ipos] = id
692	except ValueError:
693	continue
694	for res,name,id in Chains[chain][residue+1]:
695	try:
696	ipos = pAtms.index(name)
697	ids[ipos] = id
698	except ValueError:
699	continue
700	for res,name,id in Chains[chain][residue]:
701	if Res == res:
702	try:
703	ipos = Atms.index(name)
704	ids[ipos] = id
705	except ValueError:
706	continue
707	if np.all(ids):
708	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
709	if rama not in ramaRestData['Ramas']:
710	ramaRestData['Ramas'].append(rama)
711	ids = np.array([0,0,0,0,0])
712	except KeyError:
713	continue
714	macStr = macro.readline()
715	macro.close()
716	UpdateRamaRestr(ramaRestData)
717
718	def AddChemCompRestraint(chemcompRestData):
719	ids = []
720	factors = []
721	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
722	'Select atoms',Names)
723	if dlg.ShowModal() == wx.ID_OK:
724	sel = dlg.GetSelections()
725	for x in sel:
726	if 'all' in Names[x]:
727	allType = Types[x]
728	for name,Type,id in zip(Names,Types,Ids):
729	if Type == allType and 'all' not in name:
730	ids.append(id)
731	factors.append(1.0)
732	else:
733	ids.append(Ids[x])
734	factors.append(1.0)
735	dlg.Destroy()
736	if len(ids) > 2:
737	value = 1.0
738	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
739	if dlg.ShowModal() == wx.ID_OK:
740	value = dlg.GetValue()
741	comp = [ids,factors,value,0.01]
742	if comp not in chemcompRestData['Sites']:
743	chemcompRestData['Sites'].append(comp)
744	UpdateChemcompRestr(chemcompRestData)
745	else:
746	print '** ERROR - not enough atoms for a composition restraint - try again **'
747
748	def AddTextureRestraint(textureRestData):
749	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
750	if dlg.ShowModal() == wx.ID_OK:
751	text = dlg.GetValue()
752	vals = text.split()
753	try:
754	hkl = [int(vals[i]) for i in range(3)]
755	texture = [hkl,24,0.01,False,1.0]
756	if texture not in textureRestData['HKLs']:
757	textureRestData['HKLs'].append(texture)
758	UpdateTextureRestr(textureRestData)
759	except (ValueError,IndexError):
760	print '** ERROR - bad input of h k l - try again **'
761	dlg.Destroy()
762
763	def WtBox(wind,restData):
764	if 'Range' not in restData: restData['Range'] = 1.1 #patch
765
766	def OnWtFactor(event):
767	event.Skip()
768	try:
769	value = float(wtfactor.GetValue())
770	except ValueError:
771	value = 1.0
772	restData['wtFactor'] = value
773	wtfactor.SetValue('%.2f'%(value))
774
775	def OnRange(event):
776	event.Skip()
777	try:
778	value = float(sRange.GetValue())
779	except ValueError:
780	value = 1.0
781	restData['Range'] = value
782	sRange.SetValue('%.2f'%(value))
783
784	def OnUseData(event):
785	Obj = event.GetEventObject()
786	restData['Use'] = Obj.GetValue()
787
788	wtBox = wx.BoxSizer(wx.HORIZONTAL)
789	wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor:'),0,wx.ALIGN_CENTER_VERTICAL)
790	wtfactor = wx.TextCtrl(wind,-1,value='%.2f'%(restData['wtFactor']),style=wx.TE_PROCESS_ENTER,size=(50,20))
791	wtfactor.Bind(wx.EVT_TEXT_ENTER,OnWtFactor)
792	wtfactor.Bind(wx.EVT_KILL_FOCUS,OnWtFactor)
793	wtBox.Add(wtfactor,0,wx.ALIGN_CENTER_VERTICAL)
794	useData = wx.CheckBox(wind,-1,label=' Use?')
795	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
796	useData.SetValue(restData['Use'])
797	wtBox.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
798	if 'Bonds' in restData or 'Angles' in restData:
799	wtBox.Add(wx.StaticText(wind,-1,' Search range:'),0,wx.ALIGN_CENTER_VERTICAL)
800	sRange = wx.TextCtrl(wind,-1,value='%.2f'%(restData['Range']),style=wx.TE_PROCESS_ENTER,size=(50,20))
801	sRange.Bind(wx.EVT_TEXT_ENTER,OnRange)
802	sRange.Bind(wx.EVT_KILL_FOCUS,OnRange)
803	wtBox.Add(sRange,0,wx.ALIGN_CENTER_VERTICAL)
804	wtBox.Add(wx.StaticText(wind,-1,'(x sum(atom radii)'),0,wx.ALIGN_CENTER_VERTICAL)
805	return wtBox
806
807	def OnRowSelect(event):
808	r,c = event.GetRow(),event.GetCol()
809	Obj = event.GetEventObject()
810	if r < 0 and c < 0:
811	if Obj.IsSelection():
812	Obj.ClearSelection()
813	else:
814	for row in range(Obj.GetNumberRows()):
815	Obj.SelectRow(row,True)
816	elif c < 0: #only row clicks
817	if event.ControlDown():
818	if r in Obj.GetSelectedRows():
819	Obj.DeselectRow(r)
820	else:
821	Obj.SelectRow(r,True)
822	elif event.ShiftDown():
823	indxs = Obj.GetSelectedRows()
824	Obj.ClearSelection()
825	ibeg = 0
826	if indxs:
827	ibeg = indxs[-1]
828	for row in range(ibeg,r+1):
829	Obj.SelectRow(row,True)
830	else:
831	Obj.ClearSelection()
832	Obj.SelectRow(r,True)
833
834
835	def UpdateBondRestr(bondRestData):
836
837	def OnCellChange(event):
838	r,c = event.GetRow(),event.GetCol()
839	val = bondRestData['Bonds'][r][c]
840	try:
841	new = float(bondTable.GetValue(r,c))
842	if new <= 0.:
843	raise ValueError
844	bondRestData['Bonds'][r][c] = new
845	except ValueError:
846	pass
847	wx.CallAfter(UpdateBondRestr,bondRestData)
848
849	def OnChangeValue(event):
850	rows = GetSelectedRows(Bonds)
851	if not rows:
852	return
853	Bonds.ClearSelection()
854	val = bondList[rows[0]][2]
855	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
856	if dlg.ShowModal() == wx.ID_OK:
857	parm = dlg.GetValue()
858	for r in rows:
859	bondRestData['Bonds'][r][2] = parm
860	dlg.Destroy()
861	UpdateBondRestr(bondRestData)
862
863	def OnChangeEsd(event):
864	rows = GetSelectedRows(Bonds)
865	if not rows:
866	return
867	Bonds.ClearSelection()
868	val = bondList[rows[0]][3]
869	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
870	if dlg.ShowModal() == wx.ID_OK:
871	parm = dlg.GetValue()
872	for r in rows:
873	bondRestData['Bonds'][r][3] = parm
874	dlg.Destroy()
875	UpdateBondRestr(bondRestData)
876
877	def OnDeleteRestraint(event):
878	rows = GetSelectedRows(Bonds)
879	if not rows:
880	return
881	Bonds.ClearSelection()
882	rows.sort()
883	rows.reverse()
884	for row in rows:
885	bondList.remove(bondList[row])
886	UpdateBondRestr(bondRestData)
887
888	#BondRestr.DestroyChildren()
889	if BondRestr.GetSizer():
890	BondRestr.GetSizer().Clear(True)
891	dataDisplay = wx.Panel(BondRestr)
892	mainSizer = wx.BoxSizer(wx.VERTICAL)
893	mainSizer.Add((5,5),0)
894	mainSizer.Add(WtBox(BondRestr,bondRestData),0,wx.ALIGN_CENTER_VERTICAL)
895
896	bondList = bondRestData['Bonds']
897	if len(bondList) and len(bondList[0]) == 6: #patch
898	bondList = bondRestData['Bonds'] = []
899	if len(bondList):
900	table = []
901	rowLabels = []
902	bad = []
903	chisq = 0.
904	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
905	if 'macro' in General['Type']:
906	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
907	for i,[indx,ops,obs,esd] in enumerate(bondList):
908	try:
909	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
910	name = ''
911	for atom in atoms:
912	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
913	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
914	calc = G2mth.getRestDist(XYZ,Amat)
915	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
916	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
917	rowLabels.append(str(i))
918	except KeyError:
919	print '** WARNING - missing atom - restraint deleted **'
920	bad.append(i)
921	else:
922	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
923	for i,[indx,ops,obs,esd] in enumerate(bondList):
924	try:
925	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
926	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
927	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
928	calc = G2mth.getRestDist(XYZ,Amat)
929	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
930	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
931	rowLabels.append(str(i))
932	except KeyError:
933	print '** WARNING - missing atom - restraint deleted **'
934	bad.append(i)
935	if len(bad):
936	bad.reverse()
937	for ibad in bad:
938	del bondList[ibad]
939	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
940	Bonds = G2G.GSGrid(BondRestr)
941	Bonds.SetTable(bondTable, True)
942	Bonds.AutoSizeColumns(False)
943	for r in range(len(bondList)):
944	for c in [0,1,4]:
945	Bonds.SetReadOnly(r,c,True)
946	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
947	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
948	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
949	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
950	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
951	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
952	mainSizer.Add(wx.StaticText(BondRestr,-1,
953	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
954	%(chisq,chisq/len(bondList))),0,wx.ALIGN_CENTER_VERTICAL)
955	mainSizer.Add(Bonds,0,)
956	else:
957	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
958
959	BondRestr.SetSizer(mainSizer)
960	Size = mainSizer.Fit(G2frame.dataFrame)
961	Size[0] = 600
962	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
963	BondRestr.SetSize(Size)
964	BondRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
965	G2frame.dataFrame.SetSize(Size)
966
967	def UpdateAngleRestr(angleRestData):
968
969	def OnCellChange(event):
970	r,c = event.GetRow(),event.GetCol()
971	val = angleRestData['Angles'][r][c]
972	try:
973	new = float(angleTable.GetValue(r,c))
974	if new <= 0. or new > 180.:
975	raise ValueError
976	angleRestData['Angles'][r][c] = new
977	except ValueError:
978	pass
979	wx.CallAfter(UpdateAngleRestr,angleRestData)
980
981	def OnChangeValue(event):
982	rows = GetSelectedRows(Angles)
983	if not rows:
984	return
985	Angles.ClearSelection()
986	val = angleList[rows[0]][2]
987	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
988	if dlg.ShowModal() == wx.ID_OK:
989	parm = dlg.GetValue()
990	for r in rows:
991	angleRestData['Angles'][r][2] = parm
992	dlg.Destroy()
993	UpdateAngleRestr(angleRestData)
994
995	def OnChangeEsd(event):
996	rows = GetSelectedRows(Angles)
997	if not rows:
998	return
999	Angles.ClearSelection()
1000	val = angleList[rows[0]][3]
1001	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
1002	if dlg.ShowModal() == wx.ID_OK:
1003	parm = dlg.GetValue()
1004	for r in rows:
1005	angleRestData['Angles'][r][3] = parm
1006	dlg.Destroy()
1007	UpdateAngleRestr(angleRestData)
1008
1009	def OnDeleteRestraint(event):
1010	rows = GetSelectedRows(Angles)
1011	if not rows:
1012	return
1013	rows.sort()
1014	rows.reverse()
1015	for row in rows:
1016	angleList.remove(angleList[row])
1017	UpdateAngleRestr(angleRestData)
1018
1019	#AngleRestr.DestroyChildren()
1020	if AngleRestr.GetSizer():
1021	AngleRestr.GetSizer().Clear(True)
1022	dataDisplay = wx.Panel(AngleRestr)
1023	mainSizer = wx.BoxSizer(wx.VERTICAL)
1024	mainSizer.Add((5,5),0)
1025	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,wx.ALIGN_CENTER_VERTICAL)
1026
1027	angleList = angleRestData['Angles']
1028	if len(angleList):
1029	table = []
1030	rowLabels = []
1031	bad = []
1032	chisq = 0.
1033	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1034	if 'macro' in General['Type']:
1035	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1036	for i,[indx,ops,obs,esd] in enumerate(angleList):
1037	try:
1038	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1039	name = ''
1040	for atom in atoms:
1041	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1042	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1043	calc = G2mth.getRestAngle(XYZ,Amat)
1044	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1045	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1046	rowLabels.append(str(i))
1047	except KeyError:
1048	print '** WARNING - missing atom - restraint deleted **'
1049	bad.append(i)
1050	else:
1051	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1052	for i,[indx,ops,obs,esd] in enumerate(angleList):
1053	try:
1054	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1055	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1056	'+('+ops[2]+')'
1057	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1058	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1059	calc = G2mth.getRestAngle(XYZ,Amat)
1060	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1061	table.append([name,calc,obs,esd,(obs-calc)/esd])
1062	rowLabels.append(str(i))
1063	except KeyError:
1064	print '** WARNING - missing atom - restraint deleted **'
1065	bad.append(i)
1066	if len(bad):
1067	bad.reverse()
1068	for ibad in bad:
1069	del angleList[ibad]
1070	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1071	Angles = G2G.GSGrid(AngleRestr)
1072	Angles.SetTable(angleTable, True)
1073	Angles.AutoSizeColumns(False)
1074	for r in range(len(angleList)):
1075	for c in [0,1,4]:
1076	Angles.SetReadOnly(r,c,True)
1077	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1078	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1079	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1080	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1081	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1082	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1083	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1084	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1085	%(chisq,chisq/len(angleList))),0,wx.ALIGN_CENTER_VERTICAL)
1086	mainSizer.Add(Angles,0,)
1087	else:
1088	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1089
1090	AngleRestr.SetSizer(mainSizer)
1091	Size = mainSizer.Fit(G2frame.dataFrame)
1092	Size[0] = 600
1093	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1094	AngleRestr.SetSize(Size)
1095	AngleRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1096	G2frame.dataFrame.SetSize(Size)
1097
1098	def UpdatePlaneRestr(planeRestData):
1099
1100	items = G2frame.dataFrame.RestraintEdit.GetMenuItems()
1101	for item in items:
1102	if item.GetLabel() in ['Change value']:
1103	item.Enable(False)
1104
1105	def OnCellChange(event):
1106	r,c = event.GetRow(),event.GetCol()
1107	val = planeRestData['Planes'][r][c]
1108	try:
1109	new = float(planeTable.GetValue(r,c))
1110	if new <= 0.:
1111	raise ValueError
1112	planeRestData['Planes'][r][c] = new
1113	except ValueError:
1114	pass
1115	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1116
1117	def OnChangeEsd(event):
1118	rows = GetSelectedRows(Planes)
1119	if not rows:
1120	return
1121	Planes.ClearSelection()
1122	val = planeList[rows[0]][3]
1123	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1124	if dlg.ShowModal() == wx.ID_OK:
1125	parm = dlg.GetValue()
1126	for r in rows:
1127	planeRestData['Planes'][r][3] = parm
1128	dlg.Destroy()
1129	UpdatePlaneRestr(planeRestData)
1130
1131	def OnDeleteRestraint(event):
1132	rows = GetSelectedRows(Planes)
1133	if not rows:
1134	return
1135	rows.sort()
1136	rows.reverse()
1137	for row in rows:
1138	planeList.remove(planeList[row])
1139	UpdatePlaneRestr(planeRestData)
1140
1141	#PlaneRestr.DestroyChildren()
1142	if PlaneRestr.GetSizer():
1143	PlaneRestr.GetSizer().Clear(True)
1144	dataDisplay = wx.Panel(PlaneRestr)
1145	mainSizer = wx.BoxSizer(wx.VERTICAL)
1146	mainSizer.Add((5,5),0)
1147	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,wx.ALIGN_CENTER_VERTICAL)
1148
1149	planeList = planeRestData['Planes']
1150	if len(planeList):
1151	table = []
1152	rowLabels = []
1153	bad = []
1154	chisq = 0.
1155	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1156	if 'macro' in General['Type']:
1157	colLabels = ['(res) atom','calc','target','esd']
1158	for i,[indx,ops,obs,esd] in enumerate(planeList):
1159	try:
1160	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1161	name = ''
1162	for a,atom in enumerate(atoms):
1163	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1164	if (a+1)%3 == 0:
1165	name += '\n'
1166	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1167	calc = G2mth.getRestPlane(XYZ,Amat)
1168	chisq += planeRestData['wtFactor']((calc)/esd)*2
1169	table.append([name[:-3],calc,obs,esd])
1170	rowLabels.append(str(i))
1171	except KeyError:
1172	print '** WARNING - missing atom - restraint deleted **'
1173	bad.append(i)
1174	else:
1175	colLabels = ['atom+SymOp','calc','target','esd']
1176	for i,[indx,ops,obs,esd] in enumerate(planeList):
1177	try:
1178	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1179	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1180	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1181	calc = G2mth.getRestPlane(XYZ,Amat)
1182	chisq += planeRestData['wtFactor']((calc)/esd)*2
1183	name = ''
1184	for a,atom in enumerate(atoms):
1185	name += atom+'+ ('+ops[a]+'),'
1186	if (a+1)%3 == 0:
1187	name += '\n'
1188	table.append([name[:-1],calc,obs,esd])
1189	rowLabels.append(str(i))
1190	except KeyError:
1191	print '** WARNING - missing atom - restraint deleted **'
1192	bad.append(i)
1193	if len(bad):
1194	bad.reverse()
1195	for ibad in bad:
1196	del planeList[ibad]
1197	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1198	Planes = G2G.GSGrid(PlaneRestr)
1199	Planes.SetTable(planeTable, True)
1200	Planes.AutoSizeColumns(False)
1201	Planes.AutoSizeRows(False)
1202	for r in range(len(planeList)):
1203	for c in range(3):
1204	Planes.SetReadOnly(r,c,True)
1205	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1206	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1207	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1208	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1209	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1210	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1211	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1212	%(chisq,chisq/len(planeList))),0,wx.ALIGN_CENTER_VERTICAL)
1213	mainSizer.Add(Planes,0,)
1214	else:
1215	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1216
1217	PlaneRestr.SetSizer(mainSizer)
1218	Size = mainSizer.Fit(G2frame.dataFrame)
1219	Size[0] = 600
1220	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1221	PlaneRestr.SetSize(Size)
1222	PlaneRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1223	G2frame.dataFrame.SetSize(Size)
1224	# G2frame.dataFrame.setSizePosLeft(Size)
1225
1226	def UpdateChiralRestr(chiralRestData):
1227
1228	def OnCellChange(event):
1229	r,c = event.GetRow(),event.GetCol()
1230	val = chiralRestData['Volumes'][r][c]
1231	try:
1232	new = float(volumeTable.GetValue(r,c))
1233	if new <= 0.:
1234	raise ValueError
1235	chiralRestData['Volumes'][r][c] = new
1236	except ValueError:
1237	pass
1238	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1239
1240	def OnDeleteRestraint(event):
1241	rows = GetSelectedRows(Volumes)
1242	if not rows:
1243	return
1244	rows.sort()
1245	rows.reverse()
1246	for row in rows:
1247	volumeList.remove(volumeList[row])
1248	UpdateChiralRestr(chiralRestData)
1249
1250	def OnChangeValue(event):
1251	rows = GetSelectedRows(Volumes)
1252	if not rows:
1253	return
1254	Volumes.ClearSelection()
1255	val = volumeList[rows[0]][2]
1256	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1257	if dlg.ShowModal() == wx.ID_OK:
1258	parm = dlg.GetValue()
1259	for r in rows:
1260	chiralRestData['Volumes'][r][2] = parm
1261	dlg.Destroy()
1262	UpdateChiralRestr(chiralRestData)
1263
1264	def OnChangeEsd(event):
1265	rows = GetSelectedRows(Volumes)
1266	if not rows:
1267	return
1268	Volumes.ClearSelection()
1269	val = volumeList[rows[0]][3]
1270	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1271	if dlg.ShowModal() == wx.ID_OK:
1272	parm = dlg.GetValue()
1273	for r in rows:
1274	chiralRestData['Volumes'][r][3] = parm
1275	dlg.Destroy()
1276	UpdateChiralRestr(chiralRestData)
1277
1278	#ChiralRestr.DestroyChildren()
1279	if ChiralRestr.GetSizer():
1280	ChiralRestr.GetSizer().Clear(True)
1281	dataDisplay = wx.Panel(ChiralRestr)
1282	mainSizer = wx.BoxSizer(wx.VERTICAL)
1283	mainSizer.Add((5,5),0)
1284	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,wx.ALIGN_CENTER_VERTICAL)
1285
1286	volumeList = chiralRestData['Volumes']
1287	if len(volumeList):
1288	table = []
1289	rowLabels = []
1290	bad = []
1291	chisq = 0.
1292	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1293	if 'macro' in General['Type']:
1294	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1295	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1296	try:
1297	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1298	name = ''
1299	for atom in atoms:
1300	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1301	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1302	calc = G2mth.getRestChiral(XYZ,Amat)
1303	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1304	table.append([name,calc,obs,esd,(obs-calc)/esd])
1305	rowLabels.append(str(i))
1306	except KeyError:
1307	print '** WARNING - missing atom - restraint deleted **'
1308	bad.append(i)
1309	else:
1310	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1311	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1312	try:
1313	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1314	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1315	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1316	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1317	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1318	calc = G2mth.getRestChiral(XYZ,Amat)
1319	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1320	table.append([name,calc,obs,esd,(obs-calc)/esd])
1321	rowLabels.append(str(i))
1322	except KeyError:
1323	print '** WARNING - missing atom - restraint deleted **'
1324	bad.append(i)
1325	if len(bad):
1326	bad.reverse()
1327	for ibad in bad:
1328	del volumeList[ibad]
1329	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1330	Volumes = G2G.GSGrid(ChiralRestr)
1331	Volumes.SetTable(volumeTable, True)
1332	Volumes.AutoSizeColumns(False)
1333	for r in range(len(volumeList)):
1334	for c in [0,1,4]:
1335	Volumes.SetReadOnly(r,c,True)
1336	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1337	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1338	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1339	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1340	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1341	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1342	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1343	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1344	%(chisq,chisq/len(volumeList))),0,wx.ALIGN_CENTER_VERTICAL)
1345	mainSizer.Add(Volumes,0,)
1346	else:
1347	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1348
1349	ChiralRestr.SetSizer(mainSizer)
1350	Size = mainSizer.Fit(G2frame.dataFrame)
1351	Size[0] = 600
1352	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1353	ChiralRestr.SetSize(Size)
1354	ChiralRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1355	G2frame.dataFrame.SetSize(Size)
1356
1357	def UpdateTorsionRestr(torsionRestData):
1358
1359	def OnCellChange(event):
1360	r,c = event.GetRow(),event.GetCol()
1361	val = torsionRestData['Torsions'][r][c]
1362	try:
1363	new = float(torsionTable.GetValue(r,c))
1364	if new <= 0. or new > 5.:
1365	raise ValueError
1366	torsionRestData['Torsions'][r][3] = new #only esd is editable
1367	except ValueError:
1368	pass
1369	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1370
1371	def OnDeleteRestraint(event):
1372	rows = GetSelectedRows(Torsions)
1373	if not rows:
1374	return
1375	rows.sort()
1376	rows.reverse()
1377	for row in rows:
1378	torsionList.remove(torsionList[row])
1379	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1380
1381	def OnChangeEsd(event):
1382	rows = GetSelectedRows(Torsions)
1383	if not rows:
1384	return
1385	Torsions.ClearSelection()
1386	val = torsionList[rows[0]][4]
1387	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1388	if dlg.ShowModal() == wx.ID_OK:
1389	parm = dlg.GetValue()
1390	for r in rows:
1391	torsionRestData['Torsions'][r][4] = parm
1392	dlg.Destroy()
1393	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1394
1395	#TorsionRestr.DestroyChildren()
1396	if TorsionRestr.GetSizer():
1397	TorsionRestr.GetSizer().Clear(True)
1398	dataDisplay = wx.Panel(TorsionRestr)
1399	mainSizer = wx.BoxSizer(wx.VERTICAL)
1400	mainSizer.Add((5,5),0)
1401	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL)
1402
1403	coeffDict = torsionRestData['Coeff']
1404	torsionList = torsionRestData['Torsions']
1405	if len(torsionList):
1406	table = []
1407	rowLabels = []
1408	bad = []
1409	chisq = 0.
1410	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1411	if 'macro' in General['Type']:
1412	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1413	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1414	try:
1415	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1416	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1417	for atom in atoms:
1418	name += ' '+atom[3]
1419	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1420	tor = G2mth.getRestTorsion(XYZ,Amat)
1421	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1422	chisq += torsionRestData['wtFactor'](restr/esd)*2
1423	table.append([name,cofName,tor,calc,restr,esd])
1424	rowLabels.append(str(i))
1425	except KeyError:
1426	print '** WARNING - missing atom - restraint deleted **'
1427	bad.append(i)
1428	if len(bad):
1429	bad.reverse()
1430	for ibad in bad:
1431	del torsionList[ibad]
1432	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1433	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1434	TorsionRestr.Torsions.SetTable(torsionTable, True)
1435	TorsionRestr.Torsions.AutoSizeColumns(False)
1436	for r in range(len(torsionList)):
1437	for c in range(5):
1438	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1439	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1440	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1441	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1442	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1443	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1444	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1445	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1446	%(chisq,chisq/len(torsionList))),0,wx.ALIGN_CENTER_VERTICAL)
1447	mainSizer.Add(TorsionRestr.Torsions,0,)
1448
1449	mainSizer.Add((5,5))
1450	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1451	table = []
1452	rowLabels = []
1453	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1454	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1455	for item in coeffDict:
1456	rowLabels.append(item)
1457	table.append(coeffDict[item])
1458	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1459	Coeff = G2G.GSGrid(TorsionRestr)
1460	Coeff.SetTable(coeffTable, True)
1461	Coeff.AutoSizeColumns(False)
1462	for r in range(len(coeffDict)):
1463	for c in range(9):
1464	Coeff.SetReadOnly(r,c,True)
1465	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1466	mainSizer.Add(Coeff,0,)
1467	else:
1468	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1469
1470	TorsionRestr.SetSizer(mainSizer)
1471	Size = mainSizer.Fit(G2frame.dataFrame)
1472	Size[0] = 600
1473	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1474	TorsionRestr.SetSize(Size)
1475	TorsionRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1476	G2frame.dataFrame.SetSize(Size)
1477
1478	def UpdateRamaRestr(ramaRestData):
1479
1480	def OnCellChange(event):
1481	r,c = event.GetRow(),event.GetCol()
1482	val = ramaRestData['Ramas'][r][c]
1483	try:
1484	new = float(ramaTable.GetValue(r,c))
1485	if new <= 0. or new > 5.:
1486	raise ValueError
1487	ramaRestData['Ramas'][r][4] = new #only esd is editable
1488	except ValueError:
1489	pass
1490	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1491
1492	def OnDeleteRestraint(event):
1493	rows = GetSelectedRows(Ramas)
1494	if not rows:
1495	return
1496	rows.sort()
1497	rows.reverse()
1498	for row in rows:
1499	ramaList.remove(ramaList[row])
1500	UpdateRamaRestr(ramaRestData)
1501
1502	def OnChangeEsd(event):
1503	rows = GetSelectedRows(Ramas)
1504	if not rows:
1505	return
1506	Ramas.ClearSelection()
1507	val = ramaList[rows[0]][4]
1508	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1509	if dlg.ShowModal() == wx.ID_OK:
1510	parm = dlg.GetValue()
1511	for r in rows:
1512	ramaRestData['Ramas'][r][4] = parm
1513	dlg.Destroy()
1514	UpdateRamaRestr(ramaRestData)
1515
1516	#RamaRestr.DestroyChildren()
1517	if RamaRestr.GetSizer():
1518	RamaRestr.GetSizer().Clear(True)
1519	dataDisplay = wx.Panel(RamaRestr)
1520	mainSizer = wx.BoxSizer(wx.VERTICAL)
1521	mainSizer.Add((5,5),0)
1522	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL)
1523
1524	ramaList = ramaRestData['Ramas']
1525	coeffDict = ramaRestData['Coeff']
1526	if len(ramaList):
1527	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
1528	table = []
1529	rowLabels = []
1530	bad = []
1531	chisq = 0.
1532	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1533	if 'macro' in General['Type']:
1534	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1535	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1536	try:
1537	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1538	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1539	for atom in atoms:
1540	name += ' '+atom[3]
1541	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1542	phi,psi = G2mth.getRestRama(XYZ,Amat)
1543	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1544	chisq += ramaRestData['wtFactor'](restr/esd)*2
1545	table.append([name,cofName,phi,psi,calc,restr,esd])
1546	rowLabels.append(str(i))
1547	except KeyError:
1548	print '** WARNING - missing atom - restraint deleted **'
1549	bad.append(i)
1550	if len(bad):
1551	bad.reverse()
1552	for ibad in bad:
1553	del ramaList[ibad]
1554	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1555	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1556	RamaRestr.Ramas.SetTable(ramaTable, True)
1557	RamaRestr.Ramas.AutoSizeColumns(False)
1558	for r in range(len(ramaList)):
1559	for c in range(6):
1560	RamaRestr.Ramas.SetReadOnly(r,c,True)
1561	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1562	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1563	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1564	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1565	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1566	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1567	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1568	%(chisq,chisq/len(ramaList))),0,wx.ALIGN_CENTER_VERTICAL)
1569	mainSizer.Add(RamaRestr.Ramas,0,)
1570	else:
1571	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1572	mainSizer.Add((5,5))
1573	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1574	if len(coeffDict):
1575	table = []
1576	rowLabels = []
1577	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1578	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1579	for item in coeffDict:
1580	for i,term in enumerate(coeffDict[item]):
1581	rowLabels.append(item+' term:'+str(i))
1582	table.append(term)
1583	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1584	Coeff = G2G.GSGrid(RamaRestr)
1585	Coeff.SetTable(coeffTable, True)
1586	Coeff.AutoSizeColumns(False)
1587	for r in range(Coeff.GetNumberRows()):
1588	for c in range(6):
1589	Coeff.SetReadOnly(r,c,True)
1590	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1591	mainSizer.Add(Coeff,0,)
1592
1593	RamaRestr.SetSizer(mainSizer)
1594	Size = mainSizer.Fit(G2frame.dataFrame)
1595	Size[0] = 600
1596	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1597	RamaRestr.SetSize(Size)
1598	RamaRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1599	G2frame.dataFrame.SetSize(Size)
1600
1601	def UpdateChemcompRestr(chemcompRestData):
1602
1603	def OnCellChange(event):
1604	r,c = event.GetRow(),event.GetCol()
1605	rowLabl = ChemComps.GetRowLabelValue(r)
1606	row = int(rowLabl.split(':')[1])
1607	if 'Restr' in rowLabl:
1608	try:
1609	new = float(chemcompTable.GetValue(r,c))
1610	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1611	except ValueError:
1612	pass
1613	else:
1614	try:
1615	new = float(chemcompTable.GetValue(r,c))
1616	id = int(rowLabl.split(':')[2])
1617	chemcompRestData['Sites'][row][1][id] = new #only factor
1618	except ValueError:
1619	pass
1620	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1621
1622	def OnDeleteRestraint(event):
1623	#rows = GetSelectedRows()
1624	rows = ChemComps.GetSelectedRows()[0] # why is this indexed as [0]?
1625	if not rows:
1626	return
1627	rowLabl = ChemComps.GetRowLabelValue(r)
1628	row = int(rowLabl.split(':')[1])
1629	if 'Restr' in rowLabl:
1630	del chemcompList[row]
1631	else:
1632	term = int(rowLabl.split(':')[2])
1633	del chemcompList[row][0][term]
1634	del chemcompList[row][1][term]
1635	UpdateChemcompRestr(chemcompRestData)
1636
1637	def OnChangeValue(event):
1638	rows = GetSelectedRows(ChemComps)
1639	if not rows:
1640	return
1641	ChemComps.ClearSelection()
1642	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1643	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1644	if dlg.ShowModal() == wx.ID_OK:
1645	parm = dlg.GetValue()
1646	for r in rows:
1647	rowLabl = ChemComps.GetRowLabelValue(r)
1648	if 'term' in rowLabl:
1649	items = rowLabl.split(':')
1650	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1651	dlg.Destroy()
1652	UpdateChemcompRestr(chemcompRestData)
1653
1654	#ChemCompRestr.DestroyChildren()
1655	if ChemCompRestr.GetSizer():
1656	ChemCompRestr.GetSizer().Clear(True)
1657	dataDisplay = wx.Panel(ChemCompRestr)
1658	mainSizer = wx.BoxSizer(wx.VERTICAL)
1659	mainSizer.Add((5,5),0)
1660	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,wx.ALIGN_CENTER_VERTICAL)
1661	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1662	'NB: The chemical restraint sum is over the unit cell contents'),0,wx.ALIGN_CENTER_VERTICAL)
1663	mainSizer.Add((5,5),0)
1664
1665	chemcompList = chemcompRestData['Sites']
1666	if len(chemcompList):
1667	table = []
1668	rowLabels = []
1669	bad = []
1670	chisq = 0.
1671	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1672	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1673	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1674	try:
1675	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1676	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1677	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1678	mulfrac = mul*frac
1679	calcs = mulfracfactors
1680	chisq += chiralRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1681	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1682	table.append([atom,mf,fr,clc,'',''])
1683	rowLabels.append('term:'+str(i)+':'+str(iatm))
1684	table.append(['Sum','','',np.sum(calcs),obs,esd])
1685	rowLabels.append('Restr:'+str(i))
1686	except KeyError:
1687	print '** WARNING - missing atom - restraint deleted **'
1688	bad.append(i)
1689	if len(bad):
1690	bad.reverse()
1691	for ibad in bad:
1692	del chemcompList[ibad]
1693	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1694	ChemComps = G2G.GSGrid(ChemCompRestr)
1695	ChemComps.SetTable(chemcompTable, True)
1696	ChemComps.AutoSizeColumns(False)
1697	for r in range(chemcompTable.GetNumberRows()):
1698	for c in range(2):
1699	ChemComps.SetReadOnly(r,c,True)
1700	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1701	if 'Restr' in ChemComps.GetRowLabelValue(r):
1702	for c in range(4):
1703	ChemComps.SetReadOnly(r,c,True)
1704	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1705	for c in [1,2]:
1706	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1707	else:
1708	for c in [3,4,5]:
1709	ChemComps.SetReadOnly(r,c,True)
1710	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1711	for c in [4,5]:
1712	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1713
1714	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1715	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1716	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1717	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1718	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1719	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1720	%(chisq,chisq/len(chemcompList))),0,wx.ALIGN_CENTER_VERTICAL)
1721	mainSizer.Add(ChemComps,0,)
1722	else:
1723	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1724
1725	ChemCompRestr.SetSizer(mainSizer)
1726	Size = mainSizer.Fit(G2frame.dataFrame)
1727	Size[0] = 600
1728	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1729	ChemCompRestr.SetSize(Size)
1730	ChemCompRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1731	G2frame.dataFrame.SetSize(Size)
1732
1733
1734	def UpdateTextureRestr(textureRestData):
1735
1736	def OnDeleteRestraint(event):
1737	rows = GetSelectedRows(Textures)
1738	if not rows:
1739	return
1740	rows.sort()
1741	rows.reverse()
1742	for row in rows:
1743	textureList.remove(textureList[row])
1744	wx.CallAfter(UpdateTextureRestr,textureRestData)
1745
1746	def OnCellChange(event):
1747	r,c = event.GetRow(),event.GetCol()
1748	val = textureRestData['HKLs'][r][c]
1749	try:
1750	if c == 1: #grid size
1751	new = int(textureTable.GetValue(r,c))
1752	if new < 6 or new > 24:
1753	raise valueError
1754	elif c in [2,4]: #esds
1755	new = float(textureTable.GetValue(r,c))
1756	if new < -1. or new > 2.:
1757	raise ValueError
1758	else:
1759	new = textureTable.GetValue(r,c)
1760	textureRestData['HKLs'][r][c] = new
1761	except ValueError:
1762	pass
1763	wx.CallAfter(UpdateTextureRestr,textureRestData)
1764
1765	#TextureRestr.DestroyChildren()
1766	if TextureRestr.GetSizer():
1767	TextureRestr.GetSizer().Clear(True)
1768	dataDisplay = wx.Panel(TextureRestr)
1769	mainSizer = wx.BoxSizer(wx.VERTICAL)
1770	mainSizer.Add((5,5),0)
1771	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,wx.ALIGN_CENTER_VERTICAL)
1772	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1773	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1774	' "unit esd" gives a bias toward a flatter polefigure'),0,wx.ALIGN_CENTER_VERTICAL)
1775	mainSizer.Add((5,5),0)
1776
1777	textureList = textureRestData['HKLs']
1778	textureData = General['SH Texture']
1779	if len(textureList):
1780	table = []
1781	rowLabels = []
1782	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1783	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1784	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1785	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1786	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1787	rowLabels.append(str(i))
1788	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1789	Textures = G2G.GSGrid(TextureRestr)
1790	Textures.SetTable(textureTable, True)
1791	Textures.AutoSizeColumns(False)
1792	for r in range(len(textureList)):
1793	Textures.SetReadOnly(r,0,True)
1794	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1795	if not textureTable.GetValue(r,3):
1796	Textures.SetReadOnly(r,4,True)
1797	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1798	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1799	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1800	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1801	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1802	mainSizer.Add(Textures,0,)
1803	else:
1804	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1805	TextureRestr.SetSizer(mainSizer)
1806	Size = mainSizer.Fit(G2frame.dataFrame)
1807	Size[0] = 600
1808	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1809	TextureRestr.SetSize(Size)
1810	TextureRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1811	G2frame.dataFrame.SetSize(Size)
1812
1813	def OnPageChanged(event):
1814	#print 'OnPageChanged'
1815	page = event.GetSelection()
1816	text = G2frame.dataDisplay.GetPageText(page)
1817	G2frame.dataFrame.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change value')
1818	if text == 'Bond restraints':
1819	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1820	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1821	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1822	bondRestData = restrData['Bond']
1823	UpdateBondRestr(bondRestData)
1824	elif text == 'Angle restraints':
1825	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1826	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1827	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1828	angleRestData = restrData['Angle']
1829	UpdateAngleRestr(angleRestData)
1830	elif text == 'Plane restraints':
1831	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1832	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1833	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1834	planeRestData = restrData['Plane']
1835	UpdatePlaneRestr(planeRestData)
1836	elif text == 'Chiral restraints':
1837	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1838	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1839	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1840	chiralRestData = restrData['Chiral']
1841	UpdateChiralRestr(chiralRestData)
1842	elif text == 'Torsion restraints':
1843	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1844	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1845	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1846	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1847	torsionRestData = restrData['Torsion']
1848	UpdateTorsionRestr(torsionRestData)
1849	elif text == 'Ramachandran restraints':
1850	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1851	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1852	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1853	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1854	ramaRestData = restrData['Rama']
1855	UpdateRamaRestr(ramaRestData)
1856	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1857	elif text == 'Chem. comp. restraints':
1858	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1859	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1860	G2frame.dataFrame.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change factor')
1861	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1862	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTCHANGEESD,False)
1863	chemcompRestData = restrData['ChemComp']
1864	UpdateChemcompRestr(chemcompRestData)
1865	elif text == 'Texture restraints':
1866	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1867	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1868	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1869	textureRestData = restrData['Texture']
1870	UpdateTextureRestr(textureRestData)
1871
1872	event.Skip()
1873
1874	def RaisePage(event):
1875	'Respond to a "select tab" menu button'
1876	# class PseudoEvent(object):
1877	# def __init__(self,page): self.page = page
1878	# def Skip(self): pass
1879	# def GetSelection(self): return self.page
1880	try:
1881	i = tabIndex.get(event.GetId())
1882	G2frame.dataDisplay.SetSelection(i)
1883	#OnPageChanged(PseudoEvent(i))
1884	except ValueError:
1885	print('Unexpected event in RaisePage')
1886
1887	if G2frame.dataDisplay:
1888	G2frame.dataDisplay.Destroy()
1889
1890	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1891	G2frame.dataFrame.SetLabel('restraints for '+phaseName)
1892
1893	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,False)
1894	if len(Phases) > 1:
1895	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,True)
1896	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2gd.wxID_RESTSELPHASE)
1897	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2gd.wxID_RESTRAINTADD)
1898	if 'macro' in phasedata['General']['Type']:
1899	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTADD,True)
1900	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2gd.wxID_AARESTRAINTADD)
1901	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2gd.wxID_AARESTRAINTPLOT)
1902	G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
1903
1904	# clear menu and menu pointers
1905	tabIndex.clear()
1906	tabcount = -1
1907	for i in G2frame.dataFrame.RestraintTab.GetMenuItems():
1908	G2frame.dataFrame.RestraintTab.DestroyItem(i)
1909
1910	txt = 'Bond restraints'
1911	BondRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1912	G2frame.dataDisplay.AddPage(BondRestr,txt)
1913	item = G2frame.dataFrame.RestraintTab.Append(
1914	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1915	help='Select restraint editing tab')
1916	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1917	tabcount += 1
1918	tabIndex[item.GetId()] = tabcount
1919
1920	txt = 'Angle restraints'
1921	AngleRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1922	G2frame.dataDisplay.AddPage(AngleRestr,txt)
1923	item = G2frame.dataFrame.RestraintTab.Append(
1924	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1925	help='Select restraint editing tab')
1926	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1927	tabcount += 1
1928	tabIndex[item.GetId()] = tabcount
1929
1930	txt = 'Plane restraints'
1931	PlaneRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1932	G2frame.dataDisplay.AddPage(PlaneRestr,txt)
1933	item = G2frame.dataFrame.RestraintTab.Append(
1934	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1935	help='Select restraint editing tab')
1936	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1937	tabcount += 1
1938	tabIndex[item.GetId()] = tabcount
1939
1940	txt = 'Chiral restraints'
1941	ChiralRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1942	G2frame.dataDisplay.AddPage(ChiralRestr,txt)
1943	item = G2frame.dataFrame.RestraintTab.Append(
1944	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1945	help='Select restraint editing tab')
1946	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1947	tabcount += 1
1948	tabIndex[item.GetId()] = tabcount
1949
1950	if 'macro' in General['Type']:
1951	txt = 'Torsion restraints'
1952	TorsionRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1953	G2frame.dataDisplay.AddPage(TorsionRestr,txt)
1954	item = G2frame.dataFrame.RestraintTab.Append(
1955	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1956	help='Select restraint editing tab')
1957	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1958	tabcount += 1
1959	tabIndex[item.GetId()] = tabcount
1960
1961	txt = 'Ramachandran restraints'
1962	RamaRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1963	G2frame.dataDisplay.AddPage(RamaRestr,txt)
1964	item = G2frame.dataFrame.RestraintTab.Append(
1965	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1966	help='Select restraint editing tab')
1967	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1968	tabcount += 1
1969	tabIndex[item.GetId()] = tabcount
1970
1971	txt = 'Chem. comp. restraints'
1972	ChemCompRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1973	G2frame.dataDisplay.AddPage(ChemCompRestr,txt)
1974	item = G2frame.dataFrame.RestraintTab.Append(
1975	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1976	help='Select restraint editing tab')
1977	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1978	tabcount += 1
1979	tabIndex[item.GetId()] = tabcount
1980
1981	if General['SH Texture']['Order']:
1982	txt = 'Texture restraints'
1983	TextureRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1984	G2frame.dataDisplay.AddPage(TextureRestr,txt)
1985	item = G2frame.dataFrame.RestraintTab.Append(
1986	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1987	help='Select restraint editing tab')
1988	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1989	tabcount += 1
1990	tabIndex[item.GetId()] = tabcount
1991
1992	UpdateBondRestr(restrData['Bond'])
1993
1994	G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)

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