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source: trunk/GSASIIrestrGUI.py @ 5164

Last change on this file since 5164 was 5143, checked in by toby, 3 years ago
more Mogul fixes
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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2022-01-17 01:43:23 +0000 (Mon, 17 Jan 2022) $
5	# $Author: toby $
6	# $Revision: 5143 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 5143 2022-01-17 01:43:23Z toby $
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: 5143 $")
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	import GSASIIobj as G2obj
34	import GSASIIconstrGUI as G2cnstG
35	import GSASIIexprGUI as G2exG
36
37	try:
38	wx.NewIdRef
39	wx.NewId = wx.NewIdRef
40	except AttributeError:
41	pass
42
43	WACV = wx.ALIGN_CENTER_VERTICAL
44	VERY_LIGHT_GREY = wx.Colour(235,235,235)
45	VERY_YELLOW = wx.Colour(255,255,0)
46	TabSelectionIdDict = {}
47
48	################################################################################
49	##### Restraints
50	################################################################################
51	def GetSelectedRows(widget,lbl='edit',G2frame=None):
52	'''Returns a list of selected rows. Rows can be selected, blocks of cells
53	or individual cells can be selected. The column for selected cells is ignored.
54	'''
55	try:
56	rows = widget.GetSelectedRows()
57	if rows: return rows
58
59	top = widget.GetSelectionBlockTopLeft()
60	bot = widget.GetSelectionBlockBottomRight()
61	if top and bot:
62	rows = range(top[0][0],bot[0][0]+1)
63	if rows: return rows
64
65	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
66	if rows: return rows
67
68	choices = ["{}: {}".format(widget.GetRowLabelValue(i),widget.GetCellValue(i,0))
69	for i in range(widget.GetNumberRows())]
70	try:
71	dlg = G2G.G2MultiChoiceDialog(G2frame,'Restraints to '+lbl,
72	'Select restraints',choices)
73	if dlg.ShowModal() != wx.ID_OK: return
74	return dlg.GetSelections()
75	finally:
76	dlg.Destroy()
77	except:
78	return
79
80	def UpdateRestraints(G2frame,data,phaseName):
81	'''Respond to selection of the Restraints item on the
82	data tree
83	'''
84	# global Pages
85
86	def getMacroFile(macName):
87	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
88	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
89	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
90	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
91	try:
92	macro = ''
93	if dlg.ShowModal() == wx.ID_OK:
94	macfile = dlg.GetPath()
95	macro = open(macfile,'r')
96	head = macro.readline()
97	if macName not in head:
98	print (head)
99	print ('** ERROR - wrong restraint macro file selected, try again **')
100	macro = []
101	finally:
102	dlg.Destroy()
103	return macro #advanced past 1st line
104
105	def getMOGULFile():
106	colNums = [0,2,3,5,6,7] # location for these fields:
107	# Type, Fragment, No. of hits, Query value, Mean, Std. dev.
108	dlg = wx.FileDialog(G2frame,message='Choose MOGUL csv file',
109	defaultDir='.',defaultFile="",wildcard="MOGUL csv file (.csv)\|.csv",
110	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
111	try:
112	mogul = ''
113	if dlg.ShowModal() == wx.ID_OK:
114	csvfile = dlg.GetPath()
115	mogul = open(csvfile,'r')
116	head = mogul.readline()
117	if 'Type' not in head:
118	print ('Note: header line is\n',head)
119	print ('** ERROR - file selected is not a MOGUL csv file, try again **')
120	mogul = []
121	else:
122	for i,k in enumerate(('Type','Fragment',
123	'No. of hits','Query value','Mean','Std. dev.')):
124	try:
125	colNums[i] = head.split(',').index(k)
126	except ValueError:
127	pass
128	finally:
129	dlg.Destroy()
130	return mogul,colNums #file pointer advanced past 1st line & col pointers
131
132	def OnPlotAARestraint(event):
133	page = G2frame.restrBook.GetSelection()
134	if 'Torsion' in G2frame.restrBook.GetPageText(page):
135	torNames = []
136	torNames += list(restrData['Torsion']['Coeff'].keys())
137	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
138	try:
139	if dlg.ShowModal() == wx.ID_OK:
140	torName = torNames[dlg.GetSelection()]
141	torsion = G2data.torsionDist[torName]
142	torCoeff = restrData['Torsion']['Coeff'][torName]
143	torList = restrData['Torsion']['Torsions']
144	Names = []
145	Angles = []
146	for i,[indx,ops,cofName,esd] in enumerate(torList):
147	if cofName == torName:
148	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
149	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
150	for atom in atoms:
151	name += ' '+atom[3]
152	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
153	angle = G2mth.getRestTorsion(XYZ,Amat)
154	Angles.append(angle)
155	Names.append(name)
156	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
157	finally:
158	dlg.Destroy()
159
160	elif 'Rama' in G2frame.restrBook.GetPageText(page):
161	ramaNames = ['All',]
162	ramaNames += list(restrData['Rama']['Coeff'].keys())
163	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
164	try:
165	if dlg.ShowModal() == wx.ID_OK:
166	ramaName = ramaNames[dlg.GetSelection()]
167	rama = G2data.ramachandranDist[ramaName]
168	ramaCoeff = []
169	if ramaName != 'All':
170	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
171	ramaList = restrData['Rama']['Ramas']
172	Names = []
173	PhiPsi = []
174	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
175	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
176	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
177	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
178	for atom in atoms:
179	name += ' '+atom[3]
180	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
181	phi,psi = G2mth.getRestRama(XYZ,Amat)
182	PhiPsi.append([phi,psi])
183	Names.append(name)
184	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
185	finally:
186	dlg.Destroy()
187
188	def SetupParmDict(G2frame):
189	'''Creates a parameter dict with variable names as keys and
190	numerical values (only)
191	'''
192	G2cnstG.CheckAllScalePhaseFractions(G2frame)
193	try:
194	parmDict,varyList = G2frame.MakeLSParmDict()
195	except:
196	print('Error retrieving parameters')
197	return {}
198	return {i:parmDict[i][0] for i in parmDict}
199
200	def OnAddRestraint(event):
201	'''Adds a restraint depending on which tab is currently displayed'''
202	page = G2frame.restrBook.GetSelection()
203	if 'Bond' in G2frame.restrBook.GetPageText(page):
204	AddBondRestraint(restrData['Bond'])
205	elif 'Angle' in G2frame.restrBook.GetPageText(page):
206	AddAngleRestraint(restrData['Angle'])
207	elif 'Plane' in G2frame.restrBook.GetPageText(page):
208	AddPlaneRestraint(restrData['Plane'])
209	elif 'Chem' in G2frame.restrBook.GetPageText(page):
210	AddChemCompRestraint(restrData['ChemComp'])
211	elif 'Texture' in G2frame.restrBook.GetPageText(page):
212	AddTextureRestraint(restrData['Texture'])
213	elif 'General' in G2frame.restrBook.GetPageText(page):
214	parmDict = SetupParmDict(G2frame)
215	dlg = G2exG.ExpressionDialog(G2frame,parmDict,
216	header="Create a restraint expression",
217	fit=False,wildCard=G2frame.testSeqRefineMode())
218	restobj = dlg.Show(True)
219	if restobj:
220	restrData['General']['General'].append([restobj,0.0,1.0])
221	wx.CallAfter(UpdateGeneralRestr,restrData['General'])
222
223	def OnAddAARestraint(event):
224	page = G2frame.restrBook.GetSelection()
225	if 'Bond' in G2frame.restrBook.GetPageText(page):
226	AddAABondRestraint(restrData['Bond'])
227	elif 'Angle' in G2frame.restrBook.GetPageText(page):
228	AddAAAngleRestraint(restrData['Angle'])
229	elif 'Plane' in G2frame.restrBook.GetPageText(page):
230	AddAAPlaneRestraint(restrData['Plane'])
231	elif 'Chiral' in G2frame.restrBook.GetPageText(page):
232	AddAAChiralRestraint(restrData['Chiral'])
233	elif 'Torsion' in G2frame.restrBook.GetPageText(page):
234	AddAATorsionRestraint(restrData['Torsion'])
235	elif 'Rama' in G2frame.restrBook.GetPageText(page):
236	AddAARamaRestraint(restrData['Rama'])
237
238	def OnUseMogul(event):
239	page = G2frame.restrBook.GetSelection()
240	if 'Bond' in G2frame.restrBook.GetPageText(page):
241	AddMogulBondRestraint(restrData['Bond'])
242	elif 'Angle' in G2frame.restrBook.GetPageText(page):
243	AddMogulAngleRestraint(restrData['Angle'])
244
245	def makeChains(Names,Ids):
246	Chains = {}
247	atoms = zip(Names,Ids)
248	for name,Id in atoms:
249	items = name.split(' ',2)
250	rnum,res = items[0].split(':')
251	rnum = int(rnum)
252	if items[1] not in Chains:
253	Residues = {}
254	Chains[items[1]] = Residues
255	if rnum not in Residues:
256	Residues[rnum] = [[],[]]
257	if items[2][3] in [' ','A']:
258	Residues[rnum][0].append([res,items[2],Id])
259	if items[2][3] in [' ','B']:
260	Residues[rnum][1].append([res,items[2],Id])
261	return Chains
262
263	def AddBondRestraint(bondRestData):
264	Lists = {'origin':[],'target':[]}
265	for listName in ['origin','target']:
266	dlg = G2G.G2MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
267	'Select bond restraint '+listName+' atoms',Names)
268	if dlg.ShowModal() == wx.ID_OK:
269	sel = dlg.GetSelections()
270	for x in sel:
271	if 'all' in Names[x]:
272	allType = Types[x]
273	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
274	if Type == allType and 'all' not in name:
275	Lists[listName].append([Id,Type,coords])
276	else:
277	Lists[listName].append([Ids[x],Types[x],Coords[x],])
278	else:
279	break
280	if len(Lists['origin']) and len(Lists['target']):
281	bond = 1.54
282	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
283	if dlg.ShowModal() == wx.ID_OK:
284	bond = dlg.GetValue()
285	dlg.Destroy()
286	Factor = bondRestData['Range']
287	indices = (-2,-1,0,1,2)
288	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
289	origAtoms = Lists['origin']
290	targAtoms = Lists['target']
291	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
292	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
293	try:
294	Norig = 0
295	for Oid,Otype,Ocoord in origAtoms:
296	Norig += 1
297	dlg.Update(Norig)
298	for Tid,Ttype,Tcoord in targAtoms:
299	if 'macro' in General['Type']:
300	result = [[Tcoord,1,[0,0,0],[]],]
301	else:
302	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
303	for Txyz,Top,Tunit,Spn in result:
304	Dx = (Txyz-np.array(Ocoord))+Units
305	dx = np.inner(Amat,Dx)
306	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
307	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
308	if np.any(IndB):
309	for indb in IndB:
310	for i in range(len(indb)):
311	unit = Units[indb][i]+Tunit
312	if np.any(unit):
313	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
314	else:
315	Topstr = str(Top)
316	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
317	if newBond not in bondRestData['Bonds']:
318	bondRestData['Bonds'].append(newBond)
319	finally:
320	dlg.Destroy()
321	UpdateBondRestr(bondRestData)
322
323	def AddAABondRestraint(bondRestData):
324	macro = getMacroFile('bond')
325	if not macro:
326	return
327	macStr = macro.readline()
328	atoms = zip(Names,Coords,Ids)
329	Factor = bondRestData['Range']
330	while macStr:
331	items = macStr.split()
332	if 'F' in items[0]:
333	restrData['Bond']['wtFactor'] = float(items[1])
334	elif 'S' in items[0]:
335	oIds = []
336	oCoords = []
337	oDis = []
338	tIds = []
339	tCoords = []
340	tDis = []
341	res = items[1]
342	dist = float(items[2])
343	esd = float(items[3])
344	oAtm,tAtm = items[4:6]
345	for Name,coords,Id in atoms:
346	names = Name.split(' ',2)
347	if res == '*' or res in names[0]:
348	if oAtm.ljust(3) == names[2][:3]:
349	oIds.append(Id)
350	oCoords.append(np.array(coords))
351	oDis.append(names[2][3])
352	if tAtm.ljust(3) == names[2][:3]:
353	tIds.append(Id)
354	tCoords.append(np.array(coords))
355	tDis.append(names[2][3])
356	for i,[oId,oCoord,odis] in enumerate(zip(oIds,oCoords,oDis)):
357	for tId,tCoord,tdis in list(zip(tIds,tCoords,tDis))[i:]:
358	if odis+tdis in ['AB','BA']:
359	continue
360	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
361	if dist/Factor < obsd < dist*Factor:
362	newBond = [[oId,tId],['1','1'],dist,esd]
363	if newBond not in bondRestData['Bonds']:
364	bondRestData['Bonds'].append(newBond)
365	macStr = macro.readline()
366	macro.close()
367	print(' Found %d bond restraints'%len(bondRestData['Bonds']))
368	UpdateBondRestr(bondRestData)
369
370	def AddMogulBondRestraint(bondRestData):
371	mogul,colNums = getMOGULFile()
372	for line in mogul:
373	items = line.split(',')
374	if 'bond' == items[colNums[0]]:
375	oName,tName = items[colNums[1]].split()
376	oInd = Names.index(oName)
377	tInd = Names.index(tName)
378	if items[colNums[2]] != 'No hits':
379	dist = float(items[colNums[4]])
380	esd = float(items[colNums[5]])
381	else:
382	dist = float(items[colNums[3]])
383	esd = 0.02
384	newBond = [[Ids[oInd],Ids[tInd]],['1','1'],dist,esd]
385	if newBond not in bondRestData['Bonds']:
386	bondRestData['Bonds'].append(newBond)
387	UpdateBondRestr(bondRestData)
388
389	def AddAngleRestraint(angleRestData):
390	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
391	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
392	for listName in ['A-atom','B-atom']:
393	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
394	'Select angle restraint '+listName,Names)
395	if dlg.ShowModal() == wx.ID_OK:
396	sel = dlg.GetSelections()
397	for x in sel:
398	if 'all' in Names[x]:
399	allType = Types[x]
400	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
401	if Type == allType and 'all' not in name:
402	if 'A' in listName:
403	Lists[listName].append(Type)
404	else:
405	Lists[listName].append([Id,Type,coords])
406	else:
407	if 'A' in listName:
408	Lists[listName].append(Types[x])
409	else:
410	Lists[listName].append([Ids[x],Types[x],Coords[x],])
411	else:
412	break
413	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
414	if len(Lists['B-atom']):
415	value = 109.54
416	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
417	if dlg.ShowModal() == wx.ID_OK:
418	value = dlg.GetValue()
419	dlg.Destroy()
420
421	Factor = angleRestData['Range']
422	indices = (-2,-1,0,1,2)
423	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
424	VectA = []
425	for Oid,Otype,Ocoord in Lists['B-atom']:
426	IndBlist = []
427	VectB = []
428	for Tid,Ttype,Tcoord in targAtoms:
429	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
430	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
431	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
432	for Txyz,Top,Tunit,Spn in result:
433	Dx = (Txyz-Ocoord)+Units
434	dx = np.inner(Amat,Dx)
435	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
436	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
437	if np.any(IndB):
438	for indb in IndB:
439	for i in range(len(indb)):
440	if str(dx.T[indb][i]) not in IndBlist:
441	IndBlist.append(str(dx.T[indb][i]))
442	unit = Units[indb][i]+Tunit
443	if np.any(unit):
444	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
445	else:
446	Topstr = str(Top)
447	Dist = ma.getdata(dist[indb])[i]
448	if (Dist-AsumR) <= 0.:
449	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
450	VectA.append(VectB)
451	for Vects in VectA:
452	for i,vecta in enumerate(Vects):
453	for vectb in Vects[:i]:
454	if vecta[3] in Lists['A-atom']:
455	ids = [vecta[4],vecta[0],vectb[4]]
456	ops = [vecta[5],vecta[1],vectb[5]]
457	angle = [ids,ops,value,1.0]
458	if angle not in angleRestData['Angles']:
459	angleRestData['Angles'].append(angle)
460	UpdateAngleRestr(angleRestData)
461
462	def AddAAAngleRestraint(angleRestData):
463	macro = getMacroFile('angle')
464	if not macro:
465	return
466	Chains = makeChains(Names,Ids)
467	macStr = macro.readline()
468	while macStr:
469	items = macStr.split()
470	if 'F' in items[0]:
471	restrData['Angle']['wtFactor'] = float(items[1])
472	elif 'S' in items[0]:
473	Res = items[1]
474	Value = float(items[2])
475	Esd = float(items[3])
476	Atms = items[4:7]
477	pAtms = ['','','']
478	for i,atm in enumerate(Atms):
479	if '+' in atm:
480	pAtms[i] = atm.strip('+')
481	ids = [0,0,0]
482	chains = list(Chains.keys())
483	chains.sort()
484	for chain in chains:
485	residues = list(Chains[chain].keys())
486	residues.sort()
487	for residue in residues:
488	for ires in [0,1]:
489	if Res != '*': #works with disordered res
490	for res,name,Id in Chains[chain][residue][ires]:
491	if Res == res:
492	try:
493	ipos = Atms.index(name[:3].strip())
494	ids[ipos] = Id
495	except ValueError:
496	continue
497	else:
498	try:
499	for res,name,Id in Chains[chain][residue][ires]:
500	try:
501	ipos = Atms.index(name[:3].strip())
502	ids[ipos] = Id
503	except ValueError:
504	continue
505	for res,name,Id in Chains[chain][residue+1][ires]:
506	try:
507	ipos = pAtms.index(name[:3].strip())
508	ids[ipos] = Id
509	except ValueError:
510	continue
511	except KeyError:
512	continue
513	if all(ids):
514	angle = [list(ids),['1','1','1'],Value,Esd]
515	if angle not in angleRestData['Angles']:
516	angleRestData['Angles'].append(angle)
517	ids = [0,0,0]
518	macStr = macro.readline()
519	macro.close()
520	print(' Found %d angle restraints'%len(angleRestData['Angles']))
521	UpdateAngleRestr(angleRestData)
522
523	def AddMogulAngleRestraint(angleRestData):
524	mogul,colNums = getMOGULFile()
525	for line in mogul:
526	items = line.split(',')
527	if 'angle' == items[colNums[0]]:
528	aName,bName,cName = items[colNums[1]].split()
529	aInd = Names.index(aName)
530	bInd = Names.index(bName)
531	cInd = Names.index(cName)
532	if items[colNums[2]] != 'No hits':
533	angle = float(items[colNums[4]])
534	esd = float(items[colNums[5]])
535	else:
536	angle = float(items[colNums[3]])
537	esd = 2.00
538	newAngle = [[Ids[aInd],Ids[bInd],Ids[cInd]],['1','1','1'],angle,esd]
539	if newAngle not in angleRestData['Angles']:
540	angleRestData['Angles'].append(newAngle)
541	UpdateAngleRestr(angleRestData)
542
543	def AddPlaneRestraint(restrData):
544	ids = []
545	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
546	'Select 4+ atoms',Names[iBeg:])
547	if dlg.ShowModal() == wx.ID_OK:
548	sel = dlg.GetSelections()
549	if len(sel) > 3:
550	for x in sel:
551	ids.append(Ids[x+iBeg])
552	ops = ['1' for i in range(len(sel))]
553	plane = [ids,ops,0.0,0.01]
554	if plane not in restrData['Planes']:
555	restrData['Planes'].append(plane)
556	else:
557	print ('** ERROR - not enough atoms for a plane restraint - try again **')
558	UpdatePlaneRestr(restrData)
559
560	def AddAAPlaneRestraint(planeRestData):
561	macro = getMacroFile('plane')
562	if not macro:
563	return
564	Chains = makeChains(Names,Ids)
565	macStr = macro.readline()
566	while macStr:
567	items = macStr.split()
568	if 'F' in items[0]:
569	restrData['Plane']['wtFactor'] = float(items[1])
570	elif 'S' in items[0]:
571	Res = items[1]
572	Esd = float(items[2])
573	Atms = items[3:]
574	pAtms = ['' for i in Atms]
575	for i,atm in enumerate(Atms):
576	if '+' in atm:
577	pAtms[i] = atm.strip('+')
578	ids = [0,]*len(Atms)
579	ops = ['1' for i in range(len(Atms))]
580	chains = list(Chains.keys())
581	chains.sort()
582	for chain in chains:
583	residues = list(Chains[chain].keys())
584	residues.sort()
585	for residue in residues:
586	for ires in [0,1]:
587	if residue == residues[-1] and Res == '*':
588	continue
589	if Res != '*': #works with disordered res
590	for res,name,Id in Chains[chain][residue][ires]:
591	if Res == res:
592	try:
593	ipos = Atms.index(name[:3].strip())
594	ids[ipos] = Id
595	except ValueError:
596	continue
597	else:
598	try:
599	for res,name,Id in Chains[chain][residue][ires]:
600	try:
601	ipos = Atms.index(name[:3].strip())
602	ids[ipos] = Id
603	except ValueError:
604	continue
605	for res,name,Id in Chains[chain][residue+1][ires]:
606	try:
607	ipos = pAtms.index(name[:3].strip())
608	ids[ipos] = Id
609	except ValueError:
610	continue
611	except KeyError:
612	continue
613	if all(ids):
614	plane = [list(ids),ops,0.0,Esd]
615	if plane not in planeRestData['Planes']:
616	planeRestData['Planes'].append(plane)
617	ids = [0,]*len(Atms)
618	macStr = macro.readline()
619	macro.close()
620	print(' Found %d plane restraints'%len(planeRestData['Planes']))
621	UpdatePlaneRestr(planeRestData)
622
623	def AddAAChiralRestraint(chiralRestData):
624	macro = getMacroFile('chiral')
625	if not macro:
626	return
627	Chains = makeChains(Names,Ids)
628	macStr = macro.readline()
629	while macStr:
630	items = macStr.split()
631	if 'F' in items[0]:
632	restrData['Chiral']['wtFactor'] = float(items[1])
633	elif 'S' in items[0]:
634	Res = items[1]
635	Value = float(items[2])
636	Esd = float(items[3])
637	Atms = items[4:8]
638	ids = [0,0,0,0]
639	chains = list(Chains.keys())
640	chains.sort()
641	for chain in chains:
642	residues = list(Chains[chain].keys())
643	residues.sort()
644	for residue in residues:
645	for ires in [0,1]:
646	if residue == residues[-1] and Res == '*':
647	continue
648	if Res != '*': #works with disordered res
649	for res,name,Id in Chains[chain][residue][ires]:
650	if Res == res:
651	try:
652	ipos = Atms.index(name[:3].strip())
653	ids[ipos] = Id
654	except ValueError:
655	continue
656	else:
657	try:
658	for res,name,Id in Chains[chain][residue][ires]:
659	try:
660	ipos = Atms.index(name[:3].strip())
661	ids[ipos] = Id
662	except ValueError:
663	continue
664	except KeyError:
665	continue
666	if all(ids):
667	chiral = [list(ids),['1','1','1','1'],Value,Esd]
668	if chiral not in chiralRestData['Volumes']:
669	chiralRestData['Volumes'].append(chiral)
670	ids = [0,0,0,0]
671	macStr = macro.readline()
672	macro.close()
673	print(' Found %d chiral volumes restraints'%len(chiralRestData['Volumes']))
674	UpdateChiralRestr(chiralRestData)
675
676	def AddAATorsionRestraint(torsionRestData):
677	macro = getMacroFile('torsion')
678	if not macro:
679	return
680	Chains = makeChains(Names,Ids)
681	macStr = macro.readline()[:-1]
682	while macStr:
683	items = macStr.split()
684	if 'F' in items[0]:
685	restrData['Torsion']['wtFactor'] = float(items[1])
686	elif 'A' in items[0]:
687	name = items[10]
688	coeff = np.zeros(9)
689	for i,item in enumerate(items[1:10]):
690	coeff[i] = float(item)
691	torsionRestData['Coeff'][name] = coeff
692	elif 'S' in items[0]:
693	Name = items[1]
694	Res = items[2]
695	Esd = float(items[3])
696	Atms = items[4:8]
697	pAtms = ['','','','']
698	for i,atm in enumerate(Atms):
699	if '+' in atm:
700	pAtms[i] = atm.strip('+')
701	ids = [0,0,0,0]
702	chains = list(Chains.keys())
703	chains.sort()
704	for chain in chains:
705	residues = list(Chains[chain].keys())
706	residues.sort()
707	for residue in residues:
708	for ires in [0,1]:
709	if residue == residues[-1] and Res == '*':
710	continue
711	if Res != '*': #works with disordered res
712	for res,name,Id in Chains[chain][residue][ires]:
713	if Res == res:
714	try:
715	ipos = Atms.index(name[:3].strip())
716	ids[ipos] = Id
717	except ValueError:
718	continue
719	else:
720	try:
721	for res,name,Id in Chains[chain][residue][ires]:
722	try:
723	ipos = Atms.index(name[:3].strip())
724	ids[ipos] = Id
725	except ValueError:
726	continue
727	for res,name,Id in Chains[chain][residue+1][ires]:
728	try:
729	ipos = pAtms.index(name[:3].strip())
730	ids[ipos] = Id
731	except ValueError:
732	continue
733	except KeyError:
734	continue
735	if all(ids):
736	torsion = [list(ids),['1','1','1','1'],Name,Esd]
737	if torsion not in torsionRestData['Torsions']:
738	torsionRestData['Torsions'].append(torsion)
739	ids = [0,0,0,0]
740	macStr = macro.readline()
741	macro.close()
742	print(' Found %d torsion restraints'%len(torsionRestData['Torsions']))
743	UpdateTorsionRestr(torsionRestData)
744
745	def AddAARamaRestraint(ramaRestData):
746	macro = getMacroFile('Ramachandran')
747	if not macro:
748	return
749	Chains = makeChains(Names,Ids)
750	macStr = macro.readline()
751	while macStr:
752	items = macStr.split()
753	if 'F' in items[0]:
754	restrData['Rama']['wtFactor'] = float(items[1])
755	elif 'A' in items[0]:
756	nTerms = int(items[1])
757	name = items[2]
758	coeff = np.zeros((nTerms,6))
759	for i in range(nTerms):
760	macStr = macro.readline()
761	items = macStr.split()
762	for j,val in enumerate(items):
763	coeff[i][j] = float(val)
764	ramaRestData['Coeff'][name] = coeff
765	elif 'S' in items[0]:
766	Name = items[1]
767	Res = items[2]
768	Esd = float(items[3])
769	Atms = items[4:9]
770	mAtms = ['','','','','']
771	pAtms = ['','','','','']
772	for i,atm in enumerate(Atms):
773	if '+' in atm:
774	pAtms[i] = atm.strip('+')
775	elif '-' in atm:
776	mAtms[i] = atm.strip('-')
777	ids = [0,0,0,0,0]
778	chains = list(Chains.keys())
779	chains.sort()
780	for chain in chains:
781	residues = list(Chains[chain].keys())
782	residues.sort()
783	if not (any(mAtms) or any(pAtms)):
784	for residue in residues:
785	for ires in [0,1]:
786	for res,name,Id in Chains[chain][residue][ires]:
787	if Res == res:
788	try:
789	ipos = Atms.index(name[:3].strip())
790	ids[ipos] = Id
791	except ValueError:
792	continue
793	if all(ids):
794	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
795	if rama not in ramaRestData['Ramas']:
796	ramaRestData['Ramas'].append(rama)
797	ids = [0,0,0,0,0]
798	else:
799	for ires,residue in enumerate(residues[1:-1]):
800	for jres in [0,1]:
801	try:
802	for res,name,Id in Chains[chain][residue-1][jres]:
803	try:
804	ipos = mAtms.index(name[:3].strip())
805	ids[ipos] = Id
806	except ValueError:
807	continue
808	for res,name,Id in Chains[chain][residue+1][jres]:
809	try:
810	ipos = pAtms.index(name[:3].strip())
811	ids[ipos] = Id
812	except ValueError:
813	continue
814	for res,name,Id in Chains[chain][residue][jres]:
815	if Res == res:
816	try:
817	ipos = Atms.index(name[:3].strip())
818	ids[ipos] = Id
819	except ValueError:
820	continue
821	if all(ids):
822	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
823	if rama not in ramaRestData['Ramas']:
824	ramaRestData['Ramas'].append(rama)
825	ids = [0,0,0,0,0]
826	except KeyError:
827	continue
828	macStr = macro.readline()
829	macro.close()
830	print(' Found %d Ramachandran restraints'%len(ramaRestData['Ramas']))
831	UpdateRamaRestr(ramaRestData)
832
833	def AddChemCompRestraint(chemcompRestData):
834	ids = []
835	factors = []
836	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
837	'Select atoms',Names)
838	if dlg.ShowModal() == wx.ID_OK:
839	sel = dlg.GetSelections()
840	for x in sel:
841	if 'all' in Names[x]:
842	allType = Types[x]
843	for name,Type,Id in zip(Names,Types,Ids):
844	if Type == allType and 'all' not in name:
845	ids.append(Id)
846	factors.append(1.0)
847	else:
848	ids.append(Ids[x])
849	factors.append(1.0)
850	dlg.Destroy()
851	if len(ids) > 0:
852	value = 1.0
853	dlg = G2G.SingleFloatDialog(G2frame,'Cell sum','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
854	if dlg.ShowModal() == wx.ID_OK:
855	value = dlg.GetValue()
856	comp = [ids,factors,value,0.01]
857	if comp not in chemcompRestData['Sites']:
858	chemcompRestData['Sites'].append(comp)
859	UpdateChemcompRestr(chemcompRestData)
860	else:
861	print ('** ERROR - not enough atoms for a composition restraint - try again **')
862
863	def AddTextureRestraint(textureRestData):
864	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
865	if dlg.ShowModal() == wx.ID_OK:
866	text = dlg.GetValue()
867	vals = text.split()
868	try:
869	hkl = [int(vals[i]) for i in range(3)]
870	texture = [hkl,24,0.01,False,1.0]
871	if texture not in textureRestData['HKLs']:
872	textureRestData['HKLs'].append(texture)
873	UpdateTextureRestr(textureRestData)
874	except (ValueError,IndexError):
875	print ('** ERROR - bad input of h k l - try again **')
876	dlg.Destroy()
877
878	def WtBox(wind,restData):
879	if 'Range' not in restData: restData['Range'] = 1.1 #patch
880
881	def OnUseData(event):
882	Obj = event.GetEventObject()
883	restData['Use'] = Obj.GetValue()
884
885	wtBox = wx.BoxSizer(wx.HORIZONTAL)
886	wtBox.Add(wx.StaticText(wind,-1,'Phase '+phaseName+' Restraint weight factor: '),0,WACV)
887	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
888	wtBox.Add(wtfactor,0,WACV)
889	useData = wx.CheckBox(wind,-1,label=' Use?')
890	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
891	useData.SetValue(restData['Use'])
892	wtBox.Add(useData,0,WACV)
893	if 'Bonds' in restData or 'Angles' in restData:
894	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,WACV)
895	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
896	wtBox.Add(sRange,0,WACV)
897	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,WACV)
898	return wtBox
899
900	def OnRowSelect(event):
901	r,c = event.GetRow(),event.GetCol()
902	Obj = event.GetEventObject()
903	if r < 0 and c < 0:
904	if Obj.IsSelection():
905	Obj.ClearSelection()
906	else:
907	for row in range(Obj.GetNumberRows()):
908	Obj.SelectRow(row,True)
909	elif c < 0: #only row clicks
910	if event.ControlDown():
911	if r in Obj.GetSelectedRows():
912	Obj.DeselectRow(r)
913	else:
914	Obj.SelectRow(r,True)
915	elif event.ShiftDown():
916	indxs = Obj.GetSelectedRows()
917	Obj.ClearSelection()
918	ibeg = 0
919	if indxs:
920	ibeg = indxs[-1]
921	for row in range(ibeg,r+1):
922	Obj.SelectRow(row,True)
923	else:
924	Obj.ClearSelection()
925	Obj.SelectRow(r,True)
926
927
928	def UpdateBondRestr(bondRestData):
929
930	def OnCellChange(event):
931	r,c = event.GetRow(),event.GetCol()
932	try:
933	new = float(bondTable.GetValue(r,c))
934	if new <= 0.:
935	raise ValueError
936	bondRestData['Bonds'][r][c] = new
937	except ValueError:
938	pass
939	wx.CallAfter(UpdateBondRestr,bondRestData)
940
941	def OnChangeValue(event):
942	rows = GetSelectedRows(Bonds)
943	if not rows:
944	return
945	Bonds.ClearSelection()
946	val = bondList[rows[0]][2]
947	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
948	if dlg.ShowModal() == wx.ID_OK:
949	parm = dlg.GetValue()
950	for r in rows:
951	bondRestData['Bonds'][r][2] = parm
952	dlg.Destroy()
953	UpdateBondRestr(bondRestData)
954
955	def OnChangeEsd(event):
956	rows = GetSelectedRows(Bonds)
957	if not rows:
958	return
959	Bonds.ClearSelection()
960	val = bondList[rows[0]][3]
961	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
962	if dlg.ShowModal() == wx.ID_OK:
963	parm = dlg.GetValue()
964	for r in rows:
965	bondRestData['Bonds'][r][3] = parm
966	dlg.Destroy()
967	UpdateBondRestr(bondRestData)
968
969	def OnDeleteRestraint(event):
970	rows = GetSelectedRows(Bonds,'delete',G2frame)
971	G2frame.GetStatusBar().SetStatusText('',1)
972	if not rows:
973	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
974	return
975	Bonds.ClearSelection()
976	rows.sort()
977	rows.reverse()
978	for row in rows:
979	bondList.remove(bondList[row])
980	UpdateBondRestr(bondRestData)
981
982	try:
983	if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True)
984	except:
985	pass
986	mainSizer = wx.BoxSizer(wx.VERTICAL)
987	mainSizer.Add((5,5),0)
988	mainSizer.Add(WtBox(BondRestr,bondRestData),0)
989
990	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
991	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
992	bondList = bondRestData['Bonds']
993	if len(bondList) and len(bondList[0]) == 6: #patch
994	bondList = bondRestData['Bonds'] = []
995	if len(bondList):
996	table = []
997	rowLabels = []
998	bad = []
999	chisq = 0.
1000	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
1001	if 'macro' in General['Type']:
1002	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
1003	for i,[indx,ops,obs,esd] in enumerate(bondList):
1004	try:
1005	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1006	name = ''
1007	for atom in atoms:
1008	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1009	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1010	calc = G2mth.getRestDist(XYZ,Amat)
1011	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
1012	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1013	rowLabels.append(str(i))
1014	except KeyError:
1015	print ('** WARNING - missing atom - restraint deleted **')
1016	bad.append(i)
1017	else:
1018	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
1019	for i,[indx,ops,obs,esd] in enumerate(bondList):
1020	try:
1021	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1022	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1023	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1024	calc = G2mth.getRestDist(XYZ,Amat)
1025	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
1026	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
1027	rowLabels.append(str(i))
1028	except KeyError:
1029	print ('** WARNING - missing atom - restraint deleted **')
1030	bad.append(i)
1031	if len(bad):
1032	bad.reverse()
1033	for ibad in bad:
1034	del bondList[ibad]
1035	if len(bondList):
1036	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1037	Bonds = G2G.GSGrid(BondRestr)
1038	Bonds.SetTable(bondTable, True)
1039	Bonds.AutoSizeColumns(False)
1040	for c in [0,1,4]: # format read-only rows
1041	attr = wx.grid.GridCellAttr()
1042	attr.IncRef()
1043	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1044	attr.SetReadOnly(True)
1045	Bonds.SetColAttr(c, attr)
1046	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1047	if 'phoenix' in wx.version():
1048	Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1049	else:
1050	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1051	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1052	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1053	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1054	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1055	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1056	mainSizer.Add(wx.StaticText(BondRestr,-1,
1057	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1058	%(chisq,chisq/len(bondList))),0)
1059	Bonds.SetScrollRate(10,10)
1060	Bonds.SetMinSize((-1,300))
1061	mainSizer.Add(Bonds,1,wx.EXPAND,1)
1062	else:
1063	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
1064	else:
1065	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
1066
1067	wx.CallAfter(G2phsGUI.SetPhaseWindow,BondRestr,mainSizer,Scroll=0)
1068
1069	def UpdateAngleRestr(angleRestData):
1070
1071	def OnCellChange(event):
1072	r,c = event.GetRow(),event.GetCol()
1073	try:
1074	new = float(angleTable.GetValue(r,c))
1075	if new <= 0. or new > 180.:
1076	raise ValueError
1077	angleRestData['Angles'][r][c] = new
1078	except ValueError:
1079	pass
1080	wx.CallAfter(UpdateAngleRestr,angleRestData)
1081
1082	def OnChangeValue(event):
1083	rows = GetSelectedRows(Angles)
1084	if not rows:
1085	return
1086	Angles.ClearSelection()
1087	val = angleList[rows[0]][2]
1088	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
1089	if dlg.ShowModal() == wx.ID_OK:
1090	parm = dlg.GetValue()
1091	for r in rows:
1092	angleRestData['Angles'][r][2] = parm
1093	dlg.Destroy()
1094	UpdateAngleRestr(angleRestData)
1095
1096	def OnChangeEsd(event):
1097	rows = GetSelectedRows(Angles)
1098	if not rows:
1099	return
1100	Angles.ClearSelection()
1101	val = angleList[rows[0]][3]
1102	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
1103	if dlg.ShowModal() == wx.ID_OK:
1104	parm = dlg.GetValue()
1105	for r in rows:
1106	angleRestData['Angles'][r][3] = parm
1107	dlg.Destroy()
1108	UpdateAngleRestr(angleRestData)
1109
1110	def OnDeleteRestraint(event):
1111	rows = GetSelectedRows(Angles,'delete',G2frame)
1112	G2frame.GetStatusBar().SetStatusText('',1)
1113	if not rows:
1114	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1115	return
1116	rows.sort()
1117	rows.reverse()
1118	for row in rows:
1119	angleList.remove(angleList[row])
1120	UpdateAngleRestr(angleRestData)
1121
1122	try:
1123	if AngleRestr.GetSizer():
1124	AngleRestr.GetSizer().Clear(True)
1125	except:
1126	pass
1127	mainSizer = wx.BoxSizer(wx.VERTICAL)
1128	mainSizer.Add((5,5),0)
1129	mainSizer.Add(WtBox(AngleRestr,angleRestData),0)
1130
1131	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1132	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1133	angleList = angleRestData['Angles']
1134	if len(angleList):
1135	table = []
1136	rowLabels = []
1137	bad = []
1138	chisq = 0.
1139	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1140	if 'macro' in General['Type']:
1141	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1142	for i,[indx,ops,obs,esd] in enumerate(angleList):
1143	try:
1144	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1145	name = ''
1146	for atom in atoms:
1147	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1148	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1149	calc = G2mth.getRestAngle(XYZ,Amat)
1150	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1151	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1152	rowLabels.append(str(i))
1153	except KeyError:
1154	print ('** WARNING - missing atom - restraint deleted **')
1155	bad.append(i)
1156	else:
1157	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1158	for i,[indx,ops,obs,esd] in enumerate(angleList):
1159	try:
1160	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1161	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1162	'+('+ops[2]+')'
1163	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1164	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1165	calc = G2mth.getRestAngle(XYZ,Amat)
1166	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1167	table.append([name,calc,obs,esd,(obs-calc)/esd])
1168	rowLabels.append(str(i))
1169	except KeyError:
1170	print ('** WARNING - missing atom - restraint deleted **')
1171	bad.append(i)
1172	if len(bad):
1173	bad.reverse()
1174	for ibad in bad:
1175	del angleList[ibad]
1176	if len(angleList):
1177	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1178	Angles = G2G.GSGrid(AngleRestr)
1179	Angles.SetTable(angleTable, True)
1180	Angles.AutoSizeColumns(False)
1181	for c in [0,1,4]: # format readonly columns
1182	attr = wx.grid.GridCellAttr()
1183	attr.IncRef()
1184	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1185	attr.SetReadOnly(True)
1186	Angles.SetColAttr(c, attr)
1187	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1188	if 'phoenix' in wx.version():
1189	Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1190	else:
1191	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1192	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1193	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1194	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1195	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1196	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1197	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1198	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1199	%(chisq,chisq/len(angleList))),0)
1200	Angles.SetScrollRate(10,10)
1201	Angles.SetMinSize((-1,300))
1202	mainSizer.Add(Angles,1,wx.EXPAND,1)
1203	else:
1204	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1205	else:
1206	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1207	wx.CallAfter(G2phsGUI.SetPhaseWindow,AngleRestr,mainSizer,Scroll=0)
1208
1209	def UpdatePlaneRestr(planeRestData):
1210
1211	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1212	for item in items:
1213	if item.GetItemLabelText() in ['Change value']:
1214	item.Enable(False)
1215
1216	def OnCellChange(event):
1217	r,c = event.GetRow(),event.GetCol()
1218	try:
1219	new = float(planeTable.GetValue(r,c))
1220	if new <= 0.:
1221	raise ValueError
1222	planeRestData['Planes'][r][c] = new
1223	except ValueError:
1224	pass
1225	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1226
1227	def OnChangeEsd(event):
1228	rows = GetSelectedRows(Planes)
1229	if not rows:
1230	return
1231	Planes.ClearSelection()
1232	val = planeList[rows[0]][3]
1233	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1234	if dlg.ShowModal() == wx.ID_OK:
1235	parm = dlg.GetValue()
1236	for r in rows:
1237	planeRestData['Planes'][r][3] = parm
1238	dlg.Destroy()
1239	UpdatePlaneRestr(planeRestData)
1240
1241	def OnDeleteRestraint(event):
1242	rows = GetSelectedRows(Planes,'delete',G2frame)
1243	G2frame.GetStatusBar().SetStatusText('',1)
1244	if not rows:
1245	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1246	return
1247	rows.sort()
1248	rows.reverse()
1249	for row in rows:
1250	planeList.remove(planeList[row])
1251	UpdatePlaneRestr(planeRestData)
1252
1253	try:
1254	if PlaneRestr.GetSizer():
1255	PlaneRestr.GetSizer().Clear(True)
1256	except:
1257	pass
1258	mainSizer = wx.BoxSizer(wx.VERTICAL)
1259	mainSizer.Add((5,5),0)
1260	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0)
1261
1262	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1263	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1264	planeList = planeRestData['Planes']
1265	if len(planeList):
1266	table = []
1267	rowLabels = []
1268	bad = []
1269	chisq = 0.
1270	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1271	if 'macro' in General['Type']:
1272	colLabels = ['(res) atom','calc','target','esd']
1273	for i,[indx,ops,obs,esd] in enumerate(planeList):
1274	try:
1275	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1276	name = ''
1277	for a,atom in enumerate(atoms):
1278	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1279	if (a+1)%3 == 0:
1280	name += '\n'
1281	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1282	calc = G2mth.getRestPlane(XYZ,Amat)
1283	chisq += planeRestData['wtFactor']((calc)/esd)*2
1284	table.append([name[:-3],calc,obs,esd])
1285	rowLabels.append(str(i))
1286	except KeyError:
1287	print ('** WARNING - missing atom - restraint deleted **')
1288	bad.append(i)
1289	else:
1290	colLabels = ['atom+SymOp','calc','target','esd']
1291	for i,[indx,ops,obs,esd] in enumerate(planeList):
1292	try:
1293	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1294	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1295	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1296	calc = G2mth.getRestPlane(XYZ,Amat)
1297	chisq += planeRestData['wtFactor']((calc)/esd)*2
1298	name = ''
1299	for a,atom in enumerate(atoms):
1300	name += atom+'+ ('+ops[a]+'),'
1301	if (a+1)%3 == 0:
1302	name += '\n'
1303	table.append([name[:-1],calc,obs,esd])
1304	rowLabels.append(str(i))
1305	except KeyError:
1306	print ('** WARNING - missing atom - restraint deleted **')
1307	bad.append(i)
1308	if len(bad):
1309	bad.reverse()
1310	for ibad in bad:
1311	del planeList[ibad]
1312	if len(planeList):
1313	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1314	Planes = G2G.GSGrid(PlaneRestr)
1315	Planes.SetTable(planeTable, True)
1316	Planes.AutoSizeColumns(False)
1317	Planes.AutoSizeRows(False)
1318	for r in range(len(planeList)):
1319	for c in range(3):
1320	Planes.SetReadOnly(r,c,True)
1321	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1322	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1323	if 'phoenix' in wx.version():
1324	Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1325	else:
1326	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1327	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
1328	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1329	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1330	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1331	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1332	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1333	%(chisq,chisq/len(planeList))),0)
1334	Planes.SetScrollRate(10,10)
1335	Planes.SetMinSize((-1,300))
1336	mainSizer.Add(Planes,1,wx.EXPAND,1)
1337	else:
1338	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1339	else:
1340	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1341
1342	G2phsGUI.SetPhaseWindow(PlaneRestr,mainSizer,Scroll=0)
1343
1344	def UpdateChiralRestr(chiralRestData):
1345
1346	def OnCellChange(event):
1347	r,c = event.GetRow(),event.GetCol()
1348	try:
1349	new = float(volumeTable.GetValue(r,c))
1350	if new <= 0.:
1351	raise ValueError
1352	chiralRestData['Volumes'][r][c] = new
1353	except ValueError:
1354	pass
1355	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1356
1357	def OnDeleteRestraint(event):
1358	rows = GetSelectedRows(Volumes,'delete',G2frame)
1359	G2frame.GetStatusBar().SetStatusText('',1)
1360	if not rows:
1361	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1362	return
1363	rows.sort()
1364	rows.reverse()
1365	for row in rows:
1366	volumeList.remove(volumeList[row])
1367	UpdateChiralRestr(chiralRestData)
1368
1369	def OnChangeValue(event):
1370	rows = GetSelectedRows(Volumes)
1371	if not rows:
1372	return
1373	Volumes.ClearSelection()
1374	val = volumeList[rows[0]][2]
1375	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1376	if dlg.ShowModal() == wx.ID_OK:
1377	parm = dlg.GetValue()
1378	for r in rows:
1379	chiralRestData['Volumes'][r][2] = parm
1380	dlg.Destroy()
1381	UpdateChiralRestr(chiralRestData)
1382
1383	def OnChangeEsd(event):
1384	rows = GetSelectedRows(Volumes)
1385	if not rows:
1386	return
1387	Volumes.ClearSelection()
1388	val = volumeList[rows[0]][3]
1389	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1390	if dlg.ShowModal() == wx.ID_OK:
1391	parm = dlg.GetValue()
1392	for r in rows:
1393	chiralRestData['Volumes'][r][3] = parm
1394	dlg.Destroy()
1395	UpdateChiralRestr(chiralRestData)
1396
1397	try:
1398	if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True)
1399	except:
1400	pass
1401	mainSizer = wx.BoxSizer(wx.VERTICAL)
1402	mainSizer.Add((5,5),0)
1403	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0)
1404
1405	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1406	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1407	volumeList = chiralRestData['Volumes']
1408	if len(volumeList):
1409	table = []
1410	rowLabels = []
1411	bad = []
1412	chisq = 0.
1413	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1414	if 'macro' in General['Type']:
1415	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1416	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1417	try:
1418	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1419	name = ''
1420	for atom in atoms:
1421	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1422	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1423	calc = G2mth.getRestChiral(XYZ,Amat)
1424	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1425	table.append([name,calc,obs,esd,(obs-calc)/esd])
1426	rowLabels.append(str(i))
1427	except KeyError:
1428	print ('** WARNING - missing atom - restraint deleted **')
1429	bad.append(i)
1430	else:
1431	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1432	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1433	try:
1434	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1435	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1436	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1437	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1438	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1439	calc = G2mth.getRestChiral(XYZ,Amat)
1440	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1441	table.append([name,calc,obs,esd,(obs-calc)/esd])
1442	rowLabels.append(str(i))
1443	except KeyError:
1444	print ('** WARNING - missing atom - restraint deleted **')
1445	bad.append(i)
1446	if len(bad):
1447	bad.reverse()
1448	for ibad in bad:
1449	del volumeList[ibad]
1450	if len(volumeList):
1451	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1452	Volumes = G2G.GSGrid(ChiralRestr)
1453	Volumes.SetTable(volumeTable, True)
1454	Volumes.AutoSizeColumns(False)
1455	for r in range(len(volumeList)):
1456	for c in [0,1,4]:
1457	Volumes.SetReadOnly(r,c,True)
1458	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1459	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1460	if 'phoenix' in wx.version():
1461	Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1462	else:
1463	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1464	for i in (G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1465	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1466	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1467	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1468	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1469	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1470	%(chisq,chisq/len(volumeList))),0)
1471	Volumes.SetScrollRate(10,10)
1472	Volumes.SetMinSize((-1,300))
1473	mainSizer.Add(Volumes,1,wx.EXPAND,1)
1474	else:
1475	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1476	else:
1477	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1478
1479	G2phsGUI.SetPhaseWindow(ChiralRestr,mainSizer,Scroll=0)
1480
1481	def UpdateTorsionRestr(torsionRestData):
1482
1483	def OnCellChange(event):
1484	r,c = event.GetRow(),event.GetCol()
1485	try:
1486	new = float(torsionTable.GetValue(r,c))
1487	if new <= 0. or new > 5.:
1488	raise ValueError
1489	torsionRestData['Torsions'][r][3] = new #only esd is editable
1490	except ValueError:
1491	pass
1492	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1493
1494	def OnDeleteRestraint(event):
1495	rows = GetSelectedRows(TorsionRestr.Torsions,'delete',G2frame)
1496	G2frame.GetStatusBar().SetStatusText('',1)
1497	if not rows:
1498	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1499	return
1500	rows.sort()
1501	rows.reverse()
1502	for row in rows:
1503	torsionList.remove(torsionList[row])
1504	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1505
1506	def OnChangeEsd(event):
1507	rows = GetSelectedRows(TorsionRestr.Torsions)
1508	if not rows:
1509	return
1510	TorsionRestr.Torsions.ClearSelection()
1511	val = torsionList[rows[0]][4]
1512	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1513	if dlg.ShowModal() == wx.ID_OK:
1514	parm = dlg.GetValue()
1515	for r in rows:
1516	torsionRestData['Torsions'][r][4] = parm
1517	dlg.Destroy()
1518	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1519
1520	def coeffSizer():
1521	table = []
1522	rowLabels = []
1523	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1524	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1525	for item in coeffDict:
1526	rowLabels.append(item)
1527	table.append(coeffDict[item])
1528	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1529	Coeff = G2G.GSGrid(TorsionRestr)
1530	Coeff.SetScrollRate(0,10)
1531	Coeff.SetTable(coeffTable, True)
1532	Coeff.AutoSizeColumns(False)
1533	for r in range(len(coeffDict)):
1534	for c in range(9):
1535	Coeff.SetReadOnly(r,c,True)
1536	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1537	Coeff.SetMaxSize((-1,200))
1538	return Coeff
1539
1540	try:
1541	if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True)
1542	except:
1543	pass
1544	mainSizer = wx.BoxSizer(wx.VERTICAL)
1545	mainSizer.Add((5,5),0)
1546	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0)
1547
1548	coeffDict = torsionRestData['Coeff']
1549	torsionList = torsionRestData['Torsions']
1550	if len(coeffDict):
1551	mainSizer.Add((5,5))
1552	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0)
1553	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1554
1555	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1556	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1557	if len(torsionList):
1558	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion restraints:'),0)
1559	table = []
1560	rowLabels = []
1561	bad = []
1562	chisq = 0.
1563	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1564	if 'macro' in General['Type']:
1565	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1566	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1567	try:
1568	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1569	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1570	for atom in atoms:
1571	name += ' '+atom[3]
1572	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1573	tor = G2mth.getRestTorsion(XYZ,Amat)
1574	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1575	chisq += torsionRestData['wtFactor'](restr/esd)*2
1576	table.append([name,cofName,tor,calc,restr,esd])
1577	rowLabels.append(str(i))
1578	except KeyError:
1579	print ('** WARNING - missing atom - restraint deleted **')
1580	bad.append(i)
1581	if len(bad):
1582	bad.reverse()
1583	for ibad in bad:
1584	del torsionList[ibad]
1585	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1586	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1587	TorsionRestr.Torsions.SetTable(torsionTable, True)
1588	TorsionRestr.Torsions.AutoSizeColumns(False)
1589	for r in range(len(torsionList)):
1590	for c in range(5):
1591	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1592	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1593	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1594	if 'phoenix' in wx.version():
1595	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1596	else:
1597	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1598	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
1599	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1600	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1601	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1602	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1603	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1604	%(chisq,chisq/len(torsionList))),0)
1605	TorsionRestr.Torsions.SetScrollRate(10,10)
1606	TorsionRestr.Torsions.SetMinSize((-1,300))
1607	mainSizer.Add(TorsionRestr.Torsions,1,wx.EXPAND,1)
1608
1609	else:
1610	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1611
1612	G2phsGUI.SetPhaseWindow(TorsionRestr,mainSizer,Scroll=0)
1613
1614	def UpdateRamaRestr(ramaRestData):
1615
1616	def OnCellChange(event):
1617	r,c = event.GetRow(),event.GetCol()
1618	try:
1619	new = float(ramaTable.GetValue(r,c))
1620	if new <= 0. or new > 5.:
1621	raise ValueError
1622	ramaRestData['Ramas'][r][4] = new #only esd is editable
1623	except ValueError:
1624	pass
1625	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1626
1627	def OnDeleteRestraint(event):
1628	rows = GetSelectedRows(RamaRestr.Ramas,'delete',G2frame)
1629	G2frame.GetStatusBar().SetStatusText('',1)
1630	if not rows:
1631	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1632	return
1633	rows.sort()
1634	rows.reverse()
1635	for row in rows:
1636	ramaList.remove(ramaList[row])
1637	UpdateRamaRestr(ramaRestData)
1638
1639	def OnChangeEsd(event):
1640	rows = GetSelectedRows(RamaRestr.Ramas)
1641	if not rows:
1642	return
1643	RamaRestr.Ramas.ClearSelection()
1644	val = ramaList[rows[0]][4]
1645	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1646	if dlg.ShowModal() == wx.ID_OK:
1647	parm = dlg.GetValue()
1648	for r in rows:
1649	ramaRestData['Ramas'][r][4] = parm
1650	dlg.Destroy()
1651	UpdateRamaRestr(ramaRestData)
1652
1653	def coeffSizer():
1654	table = []
1655	rowLabels = []
1656	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1657	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1658	for item in coeffDict:
1659	for i,term in enumerate(coeffDict[item]):
1660	rowLabels.append(item+' term:'+str(i))
1661	table.append(term)
1662	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1663	Coeff = G2G.GSGrid(RamaRestr)
1664	Coeff.SetScrollRate(0,10)
1665	Coeff.SetTable(coeffTable, True)
1666	Coeff.AutoSizeColumns(False)
1667	for r in range(Coeff.GetNumberRows()):
1668	for c in range(6):
1669	Coeff.SetReadOnly(r,c,True)
1670	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1671	Coeff.SetMaxSize((-1,200))
1672	return Coeff
1673
1674	try:
1675	if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True)
1676	except:
1677	pass
1678	mainSizer = wx.BoxSizer(wx.VERTICAL)
1679	mainSizer.Add((5,5),0)
1680	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0)
1681	ramaList = ramaRestData['Ramas']
1682	coeffDict = ramaRestData['Coeff']
1683	if len(coeffDict):
1684	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0)
1685	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1686
1687	if len(ramaList):
1688	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0)
1689	table = []
1690	rowLabels = []
1691	bad = []
1692	chisq = 0.
1693	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1694	if 'macro' in General['Type']:
1695	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1696	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1697	try:
1698	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1699	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1700	for atom in atoms:
1701	name += ' '+atom[3]
1702	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1703	phi,psi = G2mth.getRestRama(XYZ,Amat)
1704	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1705	chisq += ramaRestData['wtFactor'](restr/esd)*2
1706	table.append([name,cofName,phi,psi,calc,restr,esd])
1707	rowLabels.append(str(i))
1708	except KeyError:
1709	print ('** WARNING - missing atom - restraint deleted **')
1710	bad.append(i)
1711	if len(bad):
1712	bad.reverse()
1713	for ibad in bad:
1714	del ramaList[ibad]
1715	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1716	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1717	if len(ramaList):
1718	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1719	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1720	RamaRestr.Ramas.SetTable(ramaTable, True)
1721	RamaRestr.Ramas.AutoSizeColumns(False)
1722	for r in range(len(ramaList)):
1723	for c in range(6):
1724	RamaRestr.Ramas.SetReadOnly(r,c,True)
1725	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1726	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1727	if 'phoenix' in wx.version():
1728	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1729	else:
1730	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1731	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
1732	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1733	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1734	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1735	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1736	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1737	%(chisq,chisq/len(ramaList))),0)
1738	RamaRestr.Ramas.SetScrollRate(10,10)
1739	RamaRestr.Ramas.SetMinSize((-1,300))
1740	mainSizer.Add(RamaRestr.Ramas,1,wx.EXPAND,1)
1741	else:
1742	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1743
1744	G2phsGUI.SetPhaseWindow(RamaRestr,mainSizer,Scroll=0)
1745
1746	def UpdateChemcompRestr(chemcompRestData):
1747
1748	def OnCellChange(event):
1749	r,c = event.GetRow(),event.GetCol()
1750	rowLabl = ChemComps.GetRowLabelValue(r)
1751	row = int(rowLabl.split(':')[1])
1752	if 'Restr' in rowLabl:
1753	try:
1754	new = float(chemcompTable.GetValue(r,c))
1755	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1756	except ValueError:
1757	pass
1758	else:
1759	try:
1760	new = float(chemcompTable.GetValue(r,c))
1761	id = int(rowLabl.split(':')[2])
1762	chemcompRestData['Sites'][row][1][id] = new #only factor
1763	except ValueError:
1764	pass
1765	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1766
1767	def OnDeleteRestraint(event):
1768	rows = GetSelectedRows(ChemComps,'delete',G2frame)
1769	#rows = ChemComps.GetSelectedRows()
1770	G2frame.GetStatusBar().SetStatusText('',1)
1771	if not rows:
1772	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1773	return
1774	terms = []
1775	restrs = []
1776	for r in sorted(rows,reverse=True):
1777	rowLabl = ChemComps.GetRowLabelValue(r)
1778	if 'Restr' in rowLabl:
1779	restrs.append(int(rowLabl.split(':')[1]))
1780	else:
1781	terms.append([int(i) for i in rowLabl.split(':')[1:]])
1782	# delete terms first in case someone deletes a term in a restraint to be deleted
1783	for row,term in terms:
1784	del chemcompList[row][0][term]
1785	del chemcompList[row][1][term]
1786	for row in restrs:
1787	del chemcompList[row]
1788	UpdateChemcompRestr(chemcompRestData)
1789
1790	# def OnChangeValue(event):
1791	# rows = GetSelectedRows(ChemComps)
1792	# if not rows:
1793	# return
1794	# ChemComps.ClearSelection()
1795	# dlg = G2G.SingleFloatDialog(G2frame,'New value',
1796	# 'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1797	# if dlg.ShowModal() == wx.ID_OK:
1798	# parm = dlg.GetValue()
1799	# for r in rows:
1800	# rowLabl = ChemComps.GetRowLabelValue(r)
1801	# if 'term' in rowLabl:
1802	# items = rowLabl.split(':')
1803	# chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1804	# dlg.Destroy()
1805	# UpdateChemcompRestr(chemcompRestData)
1806
1807	try:
1808	if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True)
1809	except:
1810	pass
1811	mainSizer = wx.BoxSizer(wx.VERTICAL)
1812	mainSizer.Add((5,5),0)
1813	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0)
1814	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1815	'NB: The chemical restraint sum is over the unit cell contents'),0)
1816	mainSizer.Add((5,5),0)
1817
1818	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1819	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1820	chemcompList = chemcompRestData['Sites']
1821	if len(chemcompList):
1822	table = []
1823	rowLabels = []
1824	bad = []
1825	chisq = 0.
1826	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1827	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1828	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1829	try:
1830	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1831	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1832	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1833	mulfrac = mul*frac
1834	calcs = mulfracfactors
1835	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1836	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1837	table.append([atom,mf,fr,clc,'',''])
1838	rowLabels.append('term:'+str(i)+':'+str(iatm))
1839	table.append(['(Sum)','','',np.sum(calcs),obs,esd])
1840	rowLabels.append('Restr:'+str(i))
1841	except KeyError:
1842	print ('** WARNING - missing atom - restraint deleted **')
1843	bad.append(i)
1844	if len(bad):
1845	bad.reverse()
1846	for ibad in bad:
1847	del chemcompList[ibad]
1848	if len(chemcompList):
1849	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1850	ChemComps = G2G.GSGrid(ChemCompRestr)
1851	ChemComps.SetTable(chemcompTable, True)
1852	ChemComps.AutoSizeColumns(False)
1853	for r in range(chemcompTable.GetNumberRows()):
1854	for c in range(2):
1855	ChemComps.SetReadOnly(r,c,True)
1856	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1857	if 'Restr' in ChemComps.GetRowLabelValue(r):
1858	for c in range(4):
1859	ChemComps.SetReadOnly(r,c,True)
1860	ChemComps.SetCellStyle(r,c,VERY_YELLOW,True)
1861	ChemComps.SetCellTextColour(r,1,VERY_YELLOW) # make spurious #'s disappear
1862	ChemComps.SetCellTextColour(r,2,VERY_YELLOW)
1863	else:
1864	for c in [3,4,5]:
1865	ChemComps.SetReadOnly(r,c,True)
1866	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1867	for c in [4,5]:
1868	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1869
1870	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1871	if 'phoenix' in wx.version():
1872	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1873	else:
1874	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1875	G2frame.dataWindow.RestraintEdit.Enable(id=G2G.wxID_RESTDELETE,enable=True)
1876	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1877	#G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1878	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1879	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1880	%(chisq,chisq/len(chemcompList))))
1881	mainSizer.Add(ChemComps)
1882	else:
1883	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1884	else:
1885	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1886
1887	G2phsGUI.SetPhaseWindow(ChemCompRestr,mainSizer,Scroll=0)
1888
1889	def UpdateTextureRestr(textureRestData):
1890
1891	def OnDeleteRestraint(event):
1892	rows = GetSelectedRows(Textures,'delete',G2frame)
1893	G2frame.GetStatusBar().SetStatusText('',1)
1894	if not rows:
1895	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1896	return
1897	rows.sort()
1898	rows.reverse()
1899	for row in rows:
1900	textureList.remove(textureList[row])
1901	wx.CallAfter(UpdateTextureRestr,textureRestData)
1902
1903	def OnCellChange(event):
1904	r,c = event.GetRow(),event.GetCol()
1905	try:
1906	if c == 1: #grid size
1907	new = int(textureTable.GetValue(r,c))
1908	if new < 6 or new > 24:
1909	raise ValueError
1910	elif c in [2,4]: #esds
1911	new = float(textureTable.GetValue(r,c))
1912	if new < -1. or new > 2.:
1913	raise ValueError
1914	else:
1915	new = textureTable.GetValue(r,c)
1916	textureRestData['HKLs'][r][c] = new
1917	except ValueError:
1918	pass
1919	wx.CallAfter(UpdateTextureRestr,textureRestData)
1920
1921	try:
1922	if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True)
1923	except:
1924	pass
1925	mainSizer = wx.BoxSizer(wx.VERTICAL)
1926	mainSizer.Add((5,5),0)
1927	mainSizer.Add(WtBox(TextureRestr,textureRestData),0)
1928	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1929	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1930	' "unit esd" gives a bias toward a flatter polefigure'),0)
1931	mainSizer.Add((5,5),0)
1932
1933	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1934	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1935	textureList = textureRestData['HKLs']
1936	if len(textureList):
1937	table = []
1938	rowLabels = []
1939	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1940	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1941	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1942	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1943	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1944	rowLabels.append(str(i))
1945	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1946	Textures = G2G.GSGrid(TextureRestr)
1947	Textures.SetTable(textureTable, True)
1948	Textures.AutoSizeColumns(False)
1949	for r in range(len(textureList)):
1950	Textures.SetReadOnly(r,0,True)
1951	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1952	if not textureTable.GetValue(r,3):
1953	Textures.SetReadOnly(r,4,True)
1954	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1955	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1956	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1957	if 'phoenix' in wx.version():
1958	Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1959	else:
1960	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1961	G2frame.dataWindow.RestraintEdit.Enable(id=G2G.wxID_RESTDELETE,enable=True)
1962	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1963	mainSizer.Add(Textures,0,)
1964	else:
1965	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1966	G2phsGUI.SetPhaseWindow(TextureRestr,mainSizer,Scroll=0)
1967
1968	def UpdateGeneralRestr(generalRestData):
1969	'''Display any generalized restraint expressions'''
1970
1971	def OnEditGenRestraint(event):
1972	'''Edit a restraint expression'''
1973	n = event.GetEventObject().index
1974	parmDict = SetupParmDict(G2frame)
1975	dlg = G2exG.ExpressionDialog(G2frame,parmDict,
1976	exprObj=generalRestData['General'][n][0],
1977	header="Edit a restraint expression",
1978	fit=False,wildCard=G2frame.testSeqRefineMode())
1979	restobj = dlg.Show(True)
1980	if restobj:
1981	generalRestData['General'][n][0] = restobj
1982	wx.CallAfter(UpdateGeneralRestr,restrData['General'])
1983
1984	def OnDelGenRestraint(event): #does this work??
1985	'''Delete a restraint expression'''
1986	n = event.GetEventObject().index
1987	del restrData['General']['General'][n]
1988	wx.CallAfter(UpdateGeneralRestr,restrData['General'])
1989
1990	try:
1991	if GeneralRestr.GetSizer(): GeneralRestr.GetSizer().Clear(True)
1992	except:
1993	pass
1994	mainSizer = wx.BoxSizer(wx.VERTICAL)
1995	mainSizer.Add((5,5),0)
1996	hSizer = wx.BoxSizer(wx.HORIZONTAL)
1997	hSizer.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,'Weight factor: '))
1998	hSizer.Add(G2G.ValidatedTxtCtrl(GeneralRestr,generalRestData,
1999	'wtFactor',nDig=(10,1),typeHint=float))
2000	btn = G2G.G2CheckBox(GeneralRestr,'Use?',generalRestData,'Use')
2001	hSizer.Add(btn)
2002	hSizer.Add((5,5),0)
2003	btn = wx.Button(GeneralRestr, wx.ID_ANY,"Add restraint")
2004	btn.Bind(wx.EVT_BUTTON,OnAddRestraint)
2005	hSizer.Add(btn,0,wx.EXPAND\|wx.ALL)
2006	mainSizer.Add(hSizer,0)
2007	mainSizer.Add((5,5),0)
2008	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
2009	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
2010	if generalRestData['General']:
2011	parmDict = SetupParmDict(G2frame)
2012	GridSiz = wx.FlexGridSizer(0,9,10,2)
2013	GridSiz.Add((-1,-1))
2014	GridSiz.Add(
2015	wx.StaticText(GeneralRestr,wx.ID_ANY,'Expression'),
2016	0,wx.ALIGN_LEFT\|wx.ALIGN_CENTER_VERTICAL)
2017	GridSiz.Add((-1,-1))
2018	# for lbl in ('expression',' ','target\nvalue','current\nvalue','esd'):
2019	for lbl in ('target\nvalue','current\nvalue','esd'):
2020	GridSiz.Add(
2021	wx.StaticText(GeneralRestr,wx.ID_ANY,lbl,style=wx.CENTER),
2022	0,wx.ALIGN_CENTER)
2023	GridSiz.Add((-1,-1))
2024	GridSiz.Add((-1,-1))
2025	GridSiz.Add(
2026	wx.StaticText(GeneralRestr,wx.ID_ANY,'Variables',style=wx.CENTER),
2027	0,wx.ALIGN_CENTER)
2028	for i,rest in enumerate(generalRestData['General']):
2029	eq = rest[0]
2030	txt = '{}: '.format(i+1)
2031	GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
2032	txt = eq.expression
2033	if len(txt) > 50:
2034	txt = txt[:47]+'... '
2035	txtC = wx.StaticText(GeneralRestr,wx.ID_ANY,txt)
2036	GridSiz.Add(txtC)
2037	GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,' = '))
2038	GridSiz.Add(
2039	G2G.ValidatedTxtCtrl(GeneralRestr,rest,1,nDig=(10,3,'g'),typeHint=float)
2040	)
2041	# evaluate the expression
2042	try:
2043	calcobj = G2obj.ExpressionCalcObj(rest[0])
2044	calcobj.SetupCalc(parmDict)
2045	txt = ' {:f} '.format(calcobj.EvalExpression())
2046	except:
2047	txt = ' (error) '
2048	txtC.SetForegroundColour("red")
2049	GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
2050	GridSiz.Add(
2051	G2G.ValidatedTxtCtrl(GeneralRestr,rest,2,nDig=(10,3,'g'),typeHint=float)
2052	)
2053	btn = wx.Button(GeneralRestr, wx.ID_ANY,"Edit",size=(40,-1))
2054	btn.index = i
2055	btn.Bind(wx.EVT_BUTTON,OnEditGenRestraint)
2056	GridSiz.Add(btn)
2057	btn = wx.Button(GeneralRestr, wx.ID_ANY,"Delete",size=(60,-1))
2058	btn.index = i
2059	btn.Bind(wx.EVT_BUTTON,OnDelGenRestraint)
2060	GridSiz.Add(btn)
2061	txt = ''
2062	for i in eq.assgnVars:
2063	if txt: txt += '; '
2064	txt += str(i) + '=' + str(eq.assgnVars[i])
2065	if len(txt) > 50:
2066	txt = txt[:47]+'...'
2067	GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
2068	mainSizer.Add(GridSiz)
2069	G2phsGUI.SetPhaseWindow(GeneralRestr,mainSizer,Scroll=0)
2070
2071
2072	def OnPageChanged(event):
2073	page = event.GetSelection()
2074	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
2075	text = G2frame.restrBook.GetPageText(page)
2076	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change value')
2077	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,False)
2078	if text == 'Bond':
2079	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2080	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2081	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2082	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
2083	bondRestData = restrData['Bond']
2084	UpdateBondRestr(bondRestData)
2085	elif text == 'Angle':
2086	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2087	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2088	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2089	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
2090	angleRestData = restrData['Angle']
2091	UpdateAngleRestr(angleRestData)
2092	elif text == 'Plane':
2093	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2094	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2095	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
2096	planeRestData = restrData['Plane']
2097	UpdatePlaneRestr(planeRestData)
2098	elif text == 'Chiral':
2099	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2100	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
2101	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2102	chiralRestData = restrData['Chiral']
2103	UpdateChiralRestr(chiralRestData)
2104	elif text == 'Torsion':
2105	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2106	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
2107	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
2108	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
2109	torsionRestData = restrData['Torsion']
2110	UpdateTorsionRestr(torsionRestData)
2111	elif text == 'Ramachandran':
2112	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2113	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
2114	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
2115	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
2116	ramaRestData = restrData['Rama']
2117	UpdateRamaRestr(ramaRestData)
2118	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
2119	elif text == 'Chem. comp.':
2120	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2121	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2122	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change factor')
2123	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2124	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
2125	chemcompRestData = restrData['ChemComp']
2126	UpdateChemcompRestr(chemcompRestData)
2127	elif text == 'Texture':
2128	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2129	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2130	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2131	textureRestData = restrData['Texture']
2132	UpdateTextureRestr(textureRestData)
2133	elif text == 'General':
2134	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2135	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2136	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
2137	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
2138	UpdateGeneralRestr(restrData['General'])
2139	event.Skip()
2140
2141	# def RaisePage(event):
2142	# 'Respond to a "select tab" menu button'
2143	# # class PseudoEvent(object):
2144	# # def __init__(self,page): self.page = page
2145	# # def Skip(self): pass
2146	# # def GetSelection(self): return self.page
2147	# try:
2148	# i = tabIndex.get(event.GetId())
2149	# G2frame.restrBook.SetSelection(i)
2150	# #OnPageChanged(PseudoEvent(i))
2151	# except ValueError:
2152	# print('Unexpected event in RaisePage')
2153	#
2154	def OnSelectPage(event):
2155	'Called when an item is selected from the Select page menu'
2156	# lookup the menu item that called us and get its text
2157	tabname = TabSelectionIdDict.get(event.GetId())
2158	if not tabname:
2159	print ('Warning: menu item not in dict! id= %d'%event.GetId())
2160	return
2161	# find the matching tab
2162	for PageNum in range(G2frame.restrBook.GetPageCount()):
2163	if tabname == G2frame.restrBook.GetPageText(PageNum):
2164	G2frame.restrBook.SetSelection(PageNum)
2165	return
2166	else:
2167	print ("Warning: tab "+tabname+" was not found")
2168
2169	#### UpdateRestraints execution starts here
2170	try:
2171	phasedata = G2frame.GetPhaseData()[phaseName]
2172	except KeyError: #delete unknown or previously deleted phases from Restraints
2173	rId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Restraints')
2174	pId = G2gd.GetGPXtreeItemId(G2frame,rId,phaseName)
2175	G2frame.GPXtree.Delete(pId)
2176	print('Unknown phase '+phaseName+' is deleted from Restraints')
2177	return
2178	restrData = data[phaseName]
2179	if 'Bond' not in restrData:
2180	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
2181	if 'Angle' not in restrData:
2182	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
2183	if 'Plane' not in restrData:
2184	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
2185	if 'Chiral' not in restrData:
2186	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
2187	if 'Torsion' not in restrData:
2188	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
2189	if 'Rama' not in restrData:
2190	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
2191	if 'Texture' not in restrData:
2192	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
2193	if 'ChemComp' not in restrData:
2194	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
2195	if 'General' not in restrData:
2196	restrData['General'] = {'wtFactor':1.0,'General':[], 'Use':True}
2197	General = phasedata['General']
2198	Cell = General['Cell'][1:7] #skip flag & volume
2199	Amat,Bmat = G2lat.cell2AB(Cell)
2200	SGData = General['SGData']
2201	cx,ct,cs,cia = General['AtomPtrs']
2202	Atoms = phasedata['Atoms']
2203	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
2204	if 'macro' in General['Type']:
2205	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3].ljust(4) for atom in Atoms]
2206	Ids = []
2207	Coords = []
2208	Types = []
2209	iBeg = 0
2210	else:
2211	Names = ['all '+ name for name in General['AtomTypes']]
2212	iBeg = len(Names)
2213	Types = [name for name in General['AtomTypes']]
2214	Coords = [ [] for type in Types]
2215	Ids = [ 0 for type in Types]
2216	Names += [atom[ct-1] for atom in Atoms]
2217	Types += [atom[ct] for atom in Atoms]
2218	Coords += [atom[cx:cx+3] for atom in Atoms]
2219	Ids += [atom[cia+8] for atom in Atoms]
2220	rama = G2data.ramachandranDist['All']
2221	ramaName = 'All'
2222	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2223	G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2G.wxID_RESTRAINTADD)
2224	G2frame.Bind(wx.EVT_MENU, OnUseMogul, id=G2G.wxID_USEMOGUL)
2225	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
2226	if 'macro' in phasedata['General']['Type']:
2227	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,True)
2228	G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2G.wxID_AARESTRAINTADD)
2229	G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2G.wxID_AARESTRAINTPLOT)
2230
2231	# GUI defined here
2232	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
2233	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
2234	# clear menu and menu pointers
2235	Pages = []
2236
2237	txt = 'Bond'
2238	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
2239	G2frame.restrBook.AddPage(BondRestr,txt)
2240	Pages.append(txt)
2241
2242	txt = 'Angle'
2243	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
2244	G2frame.restrBook.AddPage(AngleRestr,txt)
2245	Pages.append(txt)
2246
2247	txt = 'Plane'
2248	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
2249	G2frame.restrBook.AddPage(PlaneRestr,txt)
2250	Pages.append(txt)
2251
2252	txt = 'Chiral'
2253	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
2254	G2frame.restrBook.AddPage(ChiralRestr,txt)
2255	Pages.append(txt)
2256
2257	if 'macro' in General['Type']:
2258	txt = 'Torsion'
2259	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
2260	G2frame.restrBook.AddPage(TorsionRestr,txt)
2261	Pages.append(txt)
2262
2263	txt = 'Ramachandran'
2264	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
2265	G2frame.restrBook.AddPage(RamaRestr,txt)
2266	Pages.append(txt)
2267
2268	txt = 'Chem. comp.'
2269	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
2270	G2frame.restrBook.AddPage(ChemCompRestr,txt)
2271	Pages.append(txt)
2272
2273	txt = 'General'
2274	GeneralRestr = wx.ScrolledWindow(G2frame.restrBook)
2275	G2frame.restrBook.AddPage(GeneralRestr,txt)
2276	Pages.append(txt)
2277
2278	if General['SH Texture']['Order']:
2279	txt = 'Texture'
2280	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
2281	G2frame.restrBook.AddPage(TextureRestr,txt)
2282	Pages.append(txt)
2283
2284	UpdateBondRestr(restrData['Bond'])
2285
2286	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2287
2288	# fill page selection menu
2289	menu = G2frame.dataWindow.RestraintTab
2290	for page in Pages:
2291	if menu.FindItem(page) >= 0: continue # is tab already in menu?
2292	Id = wx.NewId()
2293	TabSelectionIdDict[Id] = page
2294	menu.Append(Id,page,'')
2295	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)

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