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source: trunk/GSASIIrestrGUI.py @ 3180

Last change on this file since 3180 was 3137, checked in by vondreele, 8 years ago
replace old CifFile? with new py 2/7/3.6 compliant code fix cif file import phase & powder file fix CemComp? restraint editing
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 90.0 KB

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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2017-10-24 16:53:41 +0000 (Tue, 24 Oct 2017) $
5	# $Author: toby $
6	# $Revision: 3137 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 3137 2017-10-24 16:53:41Z 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: 3137 $")
25	import GSASIImath as G2mth
26	import GSASIIlattice as G2lat
27	import GSASIIspc as G2spc
28	import GSASIIdataGUI as G2gd
29	import GSASIIplot as G2plt
30	import GSASIIdata as G2data
31	import GSASIIctrlGUI as G2G
32	import GSASIIphsGUI as G2phsGUI
33
34	VERY_LIGHT_GREY = wx.Colour(235,235,235)
35	TabSelectionIdDict = {}
36
37	################################################################################
38	##### Restraints
39	################################################################################
40	def GetSelectedRows(widget):
41	'''Returns a list of selected rows. Rows can be selected, blocks of cells
42	or individual cells can be selected. The column for selected cells is ignored.
43	'''
44	rows = widget.GetSelectedRows()
45	if not rows:
46	top = widget.GetSelectionBlockTopLeft()
47	bot = widget.GetSelectionBlockBottomRight()
48	if top and bot:
49	rows = range(top[0][0],bot[0][0]+1)
50	if not rows:
51	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
52	return rows
53
54	def UpdateRestraints(G2frame,data,Phases,phaseName):
55	'''Respond to selection of the Restraints item on the
56	data tree
57	'''
58	global Pages
59	def OnSelectPhase(event):
60	pageName = Pages[G2frame.restrBook.GetSelection()]
61	dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',list(Phases.keys()))
62	try:
63	if dlg.ShowModal() == wx.ID_OK:
64	phaseName = list(Phases.keys())[dlg.GetSelection()]
65	UpdateRestraints(G2frame,data,Phases,phaseName)
66	newPage = G2frame.restrBook.FindPage(pageName)
67	G2frame.restrBook.SetSelection(newPage)
68	finally:
69	dlg.Destroy()
70
71	def getMacroFile(macName):
72	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
73	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
74	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
75	style=wx.FD_OPEN \| wx.CHANGE_DIR)
76	try:
77	macro = ''
78	if dlg.ShowModal() == wx.ID_OK:
79	macfile = dlg.GetPath()
80	macro = open(macfile,'Ur')
81	head = macro.readline()
82	if macName not in head:
83	print (head)
84	print ('** ERROR - wrong restraint macro file selected, try again **')
85	macro = []
86	finally:
87	dlg.Destroy()
88	return macro #advanced past 1st line
89
90	def OnPlotAARestraint(event):
91	page = G2frame.restrBook.GetSelection()
92	if 'Torsion' in G2frame.restrBook.GetPageText(page):
93	torNames = []
94	torNames += list(restrData['Torsion']['Coeff'].keys())
95	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
96	try:
97	if dlg.ShowModal() == wx.ID_OK:
98	torName = torNames[dlg.GetSelection()]
99	torsion = G2data.torsionDist[torName]
100	torCoeff = restrData['Torsion']['Coeff'][torName]
101	torList = restrData['Torsion']['Torsions']
102	Names = []
103	Angles = []
104	for i,[indx,ops,cofName,esd] in enumerate(torList):
105	if cofName == torName:
106	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
107	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
108	for atom in atoms:
109	name += ' '+atom[3]
110	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
111	angle = G2mth.getRestTorsion(XYZ,Amat)
112	Angles.append(angle)
113	Names.append(name)
114	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
115	finally:
116	dlg.Destroy()
117
118	elif 'Rama' in G2frame.restrBook.GetPageText(page):
119	ramaNames = ['All',]
120	ramaNames += list(restrData['Rama']['Coeff'].keys())
121	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
122	try:
123	if dlg.ShowModal() == wx.ID_OK:
124	ramaName = ramaNames[dlg.GetSelection()]
125	rama = G2data.ramachandranDist[ramaName]
126	ramaCoeff = []
127	if ramaName != 'All':
128	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
129	ramaList = restrData['Rama']['Ramas']
130	Names = []
131	PhiPsi = []
132	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
133	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
134	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
135	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
136	for atom in atoms:
137	name += ' '+atom[3]
138	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
139	phi,psi = G2mth.getRestRama(XYZ,Amat)
140	PhiPsi.append([phi,psi])
141	Names.append(name)
142	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
143	finally:
144	dlg.Destroy()
145
146	def OnAddRestraint(event):
147	page = G2frame.restrBook.GetSelection()
148	if 'Bond' in G2frame.restrBook.GetPageText(page):
149	AddBondRestraint(restrData['Bond'])
150	elif 'Angle' in G2frame.restrBook.GetPageText(page):
151	AddAngleRestraint(restrData['Angle'])
152	elif 'Plane' in G2frame.restrBook.GetPageText(page):
153	AddPlaneRestraint(restrData['Plane'])
154	elif 'Chem' in G2frame.restrBook.GetPageText(page):
155	AddChemCompRestraint(restrData['ChemComp'])
156	elif 'Texture' in G2frame.restrBook.GetPageText(page):
157	AddTextureRestraint(restrData['Texture'])
158
159	def OnAddAARestraint(event):
160	page = G2frame.restrBook.GetSelection()
161	if 'Bond' in G2frame.restrBook.GetPageText(page):
162	AddAABondRestraint(restrData['Bond'])
163	elif 'Angle' in G2frame.restrBook.GetPageText(page):
164	AddAAAngleRestraint(restrData['Angle'])
165	elif 'Plane' in G2frame.restrBook.GetPageText(page):
166	AddAAPlaneRestraint(restrData['Plane'])
167	elif 'Chiral' in G2frame.restrBook.GetPageText(page):
168	AddAAChiralRestraint(restrData['Chiral'])
169	elif 'Torsion' in G2frame.restrBook.GetPageText(page):
170	AddAATorsionRestraint(restrData['Torsion'])
171	elif 'Rama' in G2frame.restrBook.GetPageText(page):
172	AddAARamaRestraint(restrData['Rama'])
173
174	def AddBondRestraint(bondRestData):
175	Lists = {'origin':[],'target':[]}
176	for listName in ['origin','target']:
177	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
178	'Select bond restraint '+listName+' atoms',Names)
179	if dlg.ShowModal() == wx.ID_OK:
180	sel = dlg.GetSelections()
181	for x in sel:
182	if 'all' in Names[x]:
183	allType = Types[x]
184	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
185	if Type == allType and 'all' not in name:
186	Lists[listName].append([id,Type,coords])
187	else:
188	Lists[listName].append([Ids[x],Types[x],Coords[x],])
189	else:
190	break
191	if len(Lists['origin']) and len(Lists['target']):
192	bond = 1.54
193	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
194	if dlg.ShowModal() == wx.ID_OK:
195	bond = dlg.GetValue()
196	dlg.Destroy()
197	Factor = bondRestData['Range']
198	indices = (-2,-1,0,1,2)
199	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
200	origAtoms = Lists['origin']
201	targAtoms = Lists['target']
202	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
203	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
204	try:
205	Norig = 0
206	for Oid,Otype,Ocoord in origAtoms:
207	Norig += 1
208	dlg.Update(Norig)
209	for Tid,Ttype,Tcoord in targAtoms:
210	if 'macro' in General['Type']:
211	result = [[Tcoord,1,[0,0,0]],]
212	else:
213	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
214	for Txyz,Top,Tunit in result:
215	Dx = (Txyz-np.array(Ocoord))+Units
216	dx = np.inner(Amat,Dx)
217	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
218	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
219	if np.any(IndB):
220	for indb in IndB:
221	for i in range(len(indb)):
222	unit = Units[indb][i]+Tunit
223	if np.any(unit):
224	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
225	else:
226	Topstr = str(Top)
227	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
228	if newBond not in bondRestData['Bonds']:
229	bondRestData['Bonds'].append(newBond)
230	finally:
231	dlg.Destroy()
232	UpdateBondRestr(bondRestData)
233
234	def AddAABondRestraint(bondRestData):
235	macro = getMacroFile('bond')
236	if not macro:
237	return
238	macStr = macro.readline()
239	atoms = zip(Names,Coords,Ids)
240
241	Factor = bondRestData['Range']
242	while macStr:
243	items = macStr.split()
244	if 'F' in items[0]:
245	restrData['Bond']['wtFactor'] = float(items[1])
246	elif 'S' in items[0]:
247	oIds = []
248	oCoords = []
249	tIds = []
250	tCoords = []
251	res = items[1]
252	dist = float(items[2])
253	esd = float(items[3])
254	oAtm,tAtm = items[4:6]
255	for Name,coords,Id in atoms:
256	names = Name.split()
257	if res == '*' or res in names[0]:
258	if oAtm == names[2]:
259	oIds.append(Id)
260	oCoords.append(np.array(coords))
261	if tAtm == names[2]:
262	tIds.append(Id)
263	tCoords.append(np.array(coords))
264	for i,[oId,oCoord] in enumerate(zip(oIds,oCoords)):
265	for tId,tCoord in zip(tIds,tCoords)[i:]:
266	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
267	if dist/Factor < obsd < dist*Factor:
268	newBond = [[oId,tId],['1','1'],dist,esd]
269	if newBond not in bondRestData['Bonds']:
270	bondRestData['Bonds'].append(newBond)
271	macStr = macro.readline()
272	macro.close()
273	UpdateBondRestr(bondRestData)
274
275	def AddAngleRestraint(angleRestData):
276	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
277	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
278	for listName in ['A-atom','B-atom']:
279	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
280	'Select angle restraint '+listName,Names)
281	if dlg.ShowModal() == wx.ID_OK:
282	sel = dlg.GetSelections()
283	for x in sel:
284	if 'all' in Names[x]:
285	allType = Types[x]
286	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
287	if Type == allType and 'all' not in name:
288	if 'A' in listName:
289	Lists[listName].append(Type)
290	else:
291	Lists[listName].append([id,Type,coords])
292	else:
293	if 'A' in listName:
294	Lists[listName].append(Types[x])
295	else:
296	Lists[listName].append([Ids[x],Types[x],Coords[x],])
297	else:
298	break
299	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
300	if len(Lists['B-atom']):
301	value = 109.54
302	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
303	if dlg.ShowModal() == wx.ID_OK:
304	value = dlg.GetValue()
305	dlg.Destroy()
306
307	Factor = angleRestData['Range']
308	indices = (-2,-1,0,1,2)
309	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
310	VectA = []
311	for Oid,Otype,Ocoord in Lists['B-atom']:
312	IndBlist = []
313	VectB = []
314	for Tid,Ttype,Tcoord in targAtoms:
315	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
316	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
317	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
318	for Txyz,Top,Tunit in result:
319	Dx = (Txyz-Ocoord)+Units
320	dx = np.inner(Amat,Dx)
321	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
322	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
323	if np.any(IndB):
324	for indb in IndB:
325	for i in range(len(indb)):
326	if str(dx.T[indb][i]) not in IndBlist:
327	IndBlist.append(str(dx.T[indb][i]))
328	unit = Units[indb][i]+Tunit
329	if np.any(unit):
330	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
331	else:
332	Topstr = str(Top)
333	Dist = ma.getdata(dist[indb])[i]
334	if (Dist-AsumR) <= 0.:
335	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
336	VectA.append(VectB)
337	for Vects in VectA:
338	for i,vecta in enumerate(Vects):
339	for vectb in Vects[:i]:
340	if vecta[3] in Lists['A-atom']:
341	ids = [vecta[4],vecta[0],vectb[4]]
342	ops = [vecta[5],vecta[1],vectb[5]]
343	angle = [ids,ops,value,1.0]
344	if angle not in angleRestData['Angles']:
345	angleRestData['Angles'].append(angle)
346	UpdateAngleRestr(angleRestData)
347
348	def AddAAAngleRestraint(angleRestData):
349	macro = getMacroFile('angle')
350	if not macro:
351	return
352	atoms = zip(Names,Ids)
353	macStr = macro.readline()
354	while macStr:
355	items = macStr.split()
356	if 'F' in items[0]:
357	restrData['Angle']['wtFactor'] = float(items[1])
358	elif 'S' in items[0]:
359	res = items[1]
360	value = float(items[2])
361	esd = float(items[3])
362	Atms = items[4:7]
363	pAtms = ['','','']
364	for i,atm in enumerate(Atms):
365	if '+' in atm:
366	pAtms[i] = atm.strip('+')
367	ids = np.array([0,0,0])
368	rNum = -1
369	for name,id in atoms:
370	names = name.split()
371	tNum = int(names[0].split(':')[0])
372	if res in names[0]:
373	try:
374	ipos = Atms.index(names[2])
375	ids[ipos] = id
376	except ValueError:
377	continue
378	elif res == '*':
379	try:
380	ipos = Atms.index(names[2])
381	if not np.all(ids):
382	rNum = int(names[0].split(':')[0])
383	ids[ipos] = id
384	except ValueError:
385	try:
386	if tNum == rNum+1:
387	ipos = pAtms.index(names[2])
388	ids[ipos] = id
389	except ValueError:
390	continue
391	if np.all(ids):
392	angle = [list(ids),['1','1','1'],value,esd]
393	if angle not in angleRestData['Angles']:
394	angleRestData['Angles'].append(angle)
395	ids = np.array([0,0,0])
396	macStr = macro.readline()
397	macro.close()
398	UpdateAngleRestr(angleRestData)
399
400	def AddPlaneRestraint(restrData):
401	ids = []
402	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
403	'Select 4+ atoms',Names[iBeg:])
404	if dlg.ShowModal() == wx.ID_OK:
405	sel = dlg.GetSelections()
406	if len(sel) > 3:
407	for x in sel:
408	ids.append(Ids[x+iBeg])
409	ops = ['1' for i in range(len(sel))]
410	plane = [ids,ops,0.0,0.01]
411	if plane not in restrData['Planes']:
412	restrData['Planes'].append(plane)
413	else:
414	print ('** ERROR - not enough atoms for a plane restraint - try again **')
415	UpdatePlaneRestr(restrData)
416
417	def AddAAPlaneRestraint(planeRestData):
418	macro = getMacroFile('plane')
419	if not macro:
420	return
421	atoms = zip(Names,Ids)
422	macStr = macro.readline()
423	while macStr:
424	items = macStr.split()
425	if 'F' in items[0]:
426	restrData['Plane']['wtFactor'] = float(items[1])
427	elif 'S' in items[0]:
428	res = items[1]
429	esd = float(items[2])
430	Atms = items[3:]
431	pAtms = ['' for i in Atms]
432	for i,atm in enumerate(Atms):
433	if '+' in atm:
434	pAtms[i] = atm.strip('+')
435	rNum = -1
436	ids = np.zeros(len(Atms))
437	ops = ['1' for i in range(len(Atms))]
438	for name,id in atoms:
439	names = name.split()
440	tNum = int(names[0].split(':')[0])
441	if res in names[0]:
442	try:
443	ipos = Atms.index(names[2])
444	ids[ipos] = id
445	except ValueError:
446	continue
447	elif res == '*':
448	try:
449	ipos = Atms.index(names[2])
450	if not np.all(ids):
451	rNum = int(names[0].split(':')[0])
452	ids[ipos] = id
453	except ValueError:
454	try:
455	if tNum == rNum+1:
456	ipos = pAtms.index(names[2])
457	ids[ipos] = id
458	except ValueError:
459	continue
460	if np.all(ids):
461	plane = [list(ids),ops,0.0,esd]
462	if plane not in planeRestData['Planes']:
463	planeRestData['Planes'].append(plane)
464	ids = np.zeros(len(Atms))
465	macStr = macro.readline()
466	macro.close()
467	UpdatePlaneRestr(planeRestData)
468
469	def AddAAChiralRestraint(chiralRestData):
470	macro = getMacroFile('chiral')
471	if not macro:
472	return
473	atoms = zip(Names,Ids)
474	macStr = macro.readline()
475	while macStr:
476	items = macStr.split()
477	if 'F' in items[0]:
478	restrData['Chiral']['wtFactor'] = float(items[1])
479	elif 'S' in items[0]:
480	res = items[1]
481	value = float(items[2])
482	esd = float(items[3])
483	Atms = items[4:8]
484	ids = np.array([0,0,0,0])
485	for name,id in atoms:
486	names = name.split()
487	if res in names[0]:
488	try:
489	ipos = Atms.index(names[2])
490	ids[ipos] = id
491	except ValueError:
492	pass
493	if np.all(ids):
494	chiral = [list(ids),['1','1','1','1'],value,esd]
495	if chiral not in chiralRestData['Volumes']:
496	chiralRestData['Volumes'].append(chiral)
497	ids = np.array([0,0,0,0])
498	macStr = macro.readline()
499	macro.close()
500	UpdateChiralRestr(chiralRestData)
501
502	def makeChains(Names,Ids):
503	Chains = {}
504	atoms = zip(Names,Ids)
505	for name,id in atoms:
506	items = name.split()
507	rnum,res = items[0].split(':')
508	if items[1] not in Chains:
509	Residues = {}
510	Chains[items[1]] = Residues
511	if int(rnum) not in Residues:
512	Residues[int(rnum)] = []
513	Residues[int(rnum)].append([res,items[2],id])
514	return Chains
515
516	def AddAATorsionRestraint(torsionRestData):
517	macro = getMacroFile('torsion')
518	if not macro:
519	return
520	Chains = makeChains(Names,Ids)
521	macStr = macro.readline()[:-1]
522	while macStr:
523	items = macStr.split()
524	if 'F' in items[0]:
525	restrData['Torsion']['wtFactor'] = float(items[1])
526	elif 'A' in items[0]:
527	name = items[10]
528	coeff = np.zeros(9)
529	for i,item in enumerate(items[1:10]):
530	coeff[i] = float(item)
531	torsionRestData['Coeff'][name] = coeff
532	elif 'S' in items[0]:
533	Name = items[1]
534	Res = items[2]
535	Esd = float(items[3])
536	Atms = items[4:8]
537	pAtms = ['','','','']
538	for i,atm in enumerate(Atms):
539	if '+' in atm:
540	pAtms[i] = atm.strip('+')
541	ids = np.array([0,0,0,0])
542	chains = list(Chains.keys())
543	chains.sort()
544	for chain in chains:
545	residues = list(Chains[chain].keys())
546	residues.sort()
547	for residue in residues:
548	if residue == residues[-1] and Res == '*':
549	continue
550	if Res != '*':
551	for res,name,id in Chains[chain][residue]:
552	if Res == res:
553	try:
554	ipos = Atms.index(name)
555	ids[ipos] = id
556	except ValueError:
557	continue
558	else:
559	try:
560	for res,name,id in Chains[chain][residue]:
561	try:
562	ipos = Atms.index(name)
563	ids[ipos] = id
564	except ValueError:
565	continue
566	for res,name,id in Chains[chain][residue+1]:
567	try:
568	ipos = pAtms.index(name)
569	ids[ipos] = id
570	except ValueError:
571	continue
572	except KeyError:
573	continue
574	if np.all(ids):
575	torsion = [list(ids),['1','1','1','1'],Name,Esd]
576	if torsion not in torsionRestData['Torsions']:
577	torsionRestData['Torsions'].append(torsion)
578	ids = np.array([0,0,0,0])
579	macStr = macro.readline()
580	macro.close()
581	UpdateTorsionRestr(torsionRestData)
582
583	def AddAARamaRestraint(ramaRestData):
584	macro = getMacroFile('Ramachandran')
585	if not macro:
586	return
587	Chains = makeChains(Names,Ids)
588	macStr = macro.readline()
589	while macStr:
590	items = macStr.split()
591	if 'F' in items[0]:
592	restrData['Rama']['wtFactor'] = float(items[1])
593	elif 'A' in items[0]:
594	nTerms = int(items[1])
595	name = items[2]
596	coeff = np.zeros((nTerms,6))
597	for i in range(nTerms):
598	macStr = macro.readline()
599	items = macStr.split()
600	for j,val in enumerate(items):
601	coeff[i][j] = float(val)
602	ramaRestData['Coeff'][name] = coeff
603	elif 'S' in items[0]:
604	Name = items[1]
605	Res = items[2]
606	Esd = float(items[3])
607	Atms = items[4:9]
608	mAtms = ['','','','','']
609	pAtms = ['','','','','']
610	for i,atm in enumerate(Atms):
611	if '+' in atm:
612	pAtms[i] = atm.strip('+')
613	elif '-' in atm:
614	mAtms[i] = atm.strip('-')
615	ids = np.array([0,0,0,0,0])
616	chains = list(Chains.keys())
617	chains.sort()
618	for chain in chains:
619	residues = list(Chains[chain].keys())
620	residues.sort()
621	if not (any(mAtms) or any(pAtms)):
622	for residue in residues:
623	for res,name,id in Chains[chain][residue]:
624	if Res == res:
625	try:
626	ipos = Atms.index(name)
627	ids[ipos] = id
628	except ValueError:
629	continue
630	if np.all(ids):
631	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
632	if rama not in ramaRestData['Ramas']:
633	ramaRestData['Ramas'].append(rama)
634	ids = np.array([0,0,0,0,0])
635	else:
636	for residue in residues[1:-1]:
637	try:
638	for res,name,id in Chains[chain][residue-1]:
639	try:
640	ipos = mAtms.index(name)
641	ids[ipos] = id
642	except ValueError:
643	continue
644	for res,name,id in Chains[chain][residue+1]:
645	try:
646	ipos = pAtms.index(name)
647	ids[ipos] = id
648	except ValueError:
649	continue
650	for res,name,id in Chains[chain][residue]:
651	if Res == res:
652	try:
653	ipos = Atms.index(name)
654	ids[ipos] = id
655	except ValueError:
656	continue
657	if np.all(ids):
658	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
659	if rama not in ramaRestData['Ramas']:
660	ramaRestData['Ramas'].append(rama)
661	ids = np.array([0,0,0,0,0])
662	except KeyError:
663	continue
664	macStr = macro.readline()
665	macro.close()
666	UpdateRamaRestr(ramaRestData)
667
668	def AddChemCompRestraint(chemcompRestData):
669	ids = []
670	factors = []
671	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
672	'Select atoms',Names)
673	if dlg.ShowModal() == wx.ID_OK:
674	sel = dlg.GetSelections()
675	for x in sel:
676	if 'all' in Names[x]:
677	allType = Types[x]
678	for name,Type,id in zip(Names,Types,Ids):
679	if Type == allType and 'all' not in name:
680	ids.append(id)
681	factors.append(1.0)
682	else:
683	ids.append(Ids[x])
684	factors.append(1.0)
685	dlg.Destroy()
686	if len(ids) > 0:
687	value = 1.0
688	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
689	if dlg.ShowModal() == wx.ID_OK:
690	value = dlg.GetValue()
691	comp = [ids,factors,value,0.01]
692	if comp not in chemcompRestData['Sites']:
693	chemcompRestData['Sites'].append(comp)
694	UpdateChemcompRestr(chemcompRestData)
695	else:
696	print ('** ERROR - not enough atoms for a composition restraint - try again **')
697
698	def AddTextureRestraint(textureRestData):
699	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
700	if dlg.ShowModal() == wx.ID_OK:
701	text = dlg.GetValue()
702	vals = text.split()
703	try:
704	hkl = [int(vals[i]) for i in range(3)]
705	texture = [hkl,24,0.01,False,1.0]
706	if texture not in textureRestData['HKLs']:
707	textureRestData['HKLs'].append(texture)
708	UpdateTextureRestr(textureRestData)
709	except (ValueError,IndexError):
710	print ('** ERROR - bad input of h k l - try again **')
711	dlg.Destroy()
712
713	def WtBox(wind,restData):
714	if 'Range' not in restData: restData['Range'] = 1.1 #patch
715
716	def OnUseData(event):
717	Obj = event.GetEventObject()
718	restData['Use'] = Obj.GetValue()
719
720	wtBox = wx.BoxSizer(wx.HORIZONTAL)
721	wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor: '),0,wx.ALIGN_CENTER_VERTICAL)
722	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
723	wtBox.Add(wtfactor,0,wx.ALIGN_CENTER_VERTICAL)
724	useData = wx.CheckBox(wind,-1,label=' Use?')
725	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
726	useData.SetValue(restData['Use'])
727	wtBox.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
728	if 'Bonds' in restData or 'Angles' in restData:
729	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,wx.ALIGN_CENTER_VERTICAL)
730	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
731	wtBox.Add(sRange,0,wx.ALIGN_CENTER_VERTICAL)
732	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,wx.ALIGN_CENTER_VERTICAL)
733	return wtBox
734
735	def OnRowSelect(event):
736	r,c = event.GetRow(),event.GetCol()
737	Obj = event.GetEventObject()
738	if r < 0 and c < 0:
739	if Obj.IsSelection():
740	Obj.ClearSelection()
741	else:
742	for row in range(Obj.GetNumberRows()):
743	Obj.SelectRow(row,True)
744	elif c < 0: #only row clicks
745	if event.ControlDown():
746	if r in Obj.GetSelectedRows():
747	Obj.DeselectRow(r)
748	else:
749	Obj.SelectRow(r,True)
750	elif event.ShiftDown():
751	indxs = Obj.GetSelectedRows()
752	Obj.ClearSelection()
753	ibeg = 0
754	if indxs:
755	ibeg = indxs[-1]
756	for row in range(ibeg,r+1):
757	Obj.SelectRow(row,True)
758	else:
759	Obj.ClearSelection()
760	Obj.SelectRow(r,True)
761
762
763	def UpdateBondRestr(bondRestData):
764
765	def OnCellChange(event):
766	r,c = event.GetRow(),event.GetCol()
767	try:
768	new = float(bondTable.GetValue(r,c))
769	if new <= 0.:
770	raise ValueError
771	bondRestData['Bonds'][r][c] = new
772	except ValueError:
773	pass
774	wx.CallAfter(UpdateBondRestr,bondRestData)
775
776	def OnChangeValue(event):
777	rows = GetSelectedRows(Bonds)
778	if not rows:
779	return
780	Bonds.ClearSelection()
781	val = bondList[rows[0]][2]
782	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
783	if dlg.ShowModal() == wx.ID_OK:
784	parm = dlg.GetValue()
785	for r in rows:
786	bondRestData['Bonds'][r][2] = parm
787	dlg.Destroy()
788	UpdateBondRestr(bondRestData)
789
790	def OnChangeEsd(event):
791	rows = GetSelectedRows(Bonds)
792	if not rows:
793	return
794	Bonds.ClearSelection()
795	val = bondList[rows[0]][3]
796	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
797	if dlg.ShowModal() == wx.ID_OK:
798	parm = dlg.GetValue()
799	for r in rows:
800	bondRestData['Bonds'][r][3] = parm
801	dlg.Destroy()
802	UpdateBondRestr(bondRestData)
803
804	def OnDeleteRestraint(event):
805	rows = GetSelectedRows(Bonds)
806	if not rows:
807	return
808	Bonds.ClearSelection()
809	rows.sort()
810	rows.reverse()
811	for row in rows:
812	bondList.remove(bondList[row])
813	UpdateBondRestr(bondRestData)
814
815	if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True)
816	mainSizer = wx.BoxSizer(wx.VERTICAL)
817	mainSizer.Add((5,5),0)
818	mainSizer.Add(WtBox(BondRestr,bondRestData),0,wx.ALIGN_CENTER_VERTICAL)
819
820	bondList = bondRestData['Bonds']
821	if len(bondList) and len(bondList[0]) == 6: #patch
822	bondList = bondRestData['Bonds'] = []
823	if len(bondList):
824	table = []
825	rowLabels = []
826	bad = []
827	chisq = 0.
828	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
829	if 'macro' in General['Type']:
830	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
831	for i,[indx,ops,obs,esd] in enumerate(bondList):
832	try:
833	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
834	name = ''
835	for atom in atoms:
836	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
837	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
838	calc = G2mth.getRestDist(XYZ,Amat)
839	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
840	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
841	rowLabels.append(str(i))
842	except KeyError:
843	print ('** WARNING - missing atom - restraint deleted **')
844	bad.append(i)
845	else:
846	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
847	for i,[indx,ops,obs,esd] in enumerate(bondList):
848	try:
849	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
850	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
851	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
852	calc = G2mth.getRestDist(XYZ,Amat)
853	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
854	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
855	rowLabels.append(str(i))
856	except KeyError:
857	print ('** WARNING - missing atom - restraint deleted **')
858	bad.append(i)
859	if len(bad):
860	bad.reverse()
861	for ibad in bad:
862	del bondList[ibad]
863	if len(bondList):
864	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
865	Bonds = G2G.GSGrid(BondRestr)
866	Bonds.SetTable(bondTable, True)
867	Bonds.AutoSizeColumns(False)
868	for r in range(len(bondList)):
869	for c in [0,1,4]:
870	Bonds.SetReadOnly(r,c,True)
871	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
872	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
873	if 'phoenix' in wx.version():
874	Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
875	else:
876	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
877	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
878	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
879	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
880	mainSizer.Add(wx.StaticText(BondRestr,-1,
881	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
882	%(chisq,chisq/len(bondList))),0,wx.ALIGN_CENTER_VERTICAL)
883	mainSizer.Add(Bonds,0,)
884	else:
885	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
886	else:
887	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
888
889	BondRestr.SetSizer(mainSizer)
890	G2phsGUI.SetPhaseWindow(BondRestr,mainSizer,Scroll=0)
891
892	def UpdateAngleRestr(angleRestData):
893
894	def OnCellChange(event):
895	r,c = event.GetRow(),event.GetCol()
896	try:
897	new = float(angleTable.GetValue(r,c))
898	if new <= 0. or new > 180.:
899	raise ValueError
900	angleRestData['Angles'][r][c] = new
901	except ValueError:
902	pass
903	wx.CallAfter(UpdateAngleRestr,angleRestData)
904
905	def OnChangeValue(event):
906	rows = GetSelectedRows(Angles)
907	if not rows:
908	return
909	Angles.ClearSelection()
910	val = angleList[rows[0]][2]
911	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
912	if dlg.ShowModal() == wx.ID_OK:
913	parm = dlg.GetValue()
914	for r in rows:
915	angleRestData['Angles'][r][2] = parm
916	dlg.Destroy()
917	UpdateAngleRestr(angleRestData)
918
919	def OnChangeEsd(event):
920	rows = GetSelectedRows(Angles)
921	if not rows:
922	return
923	Angles.ClearSelection()
924	val = angleList[rows[0]][3]
925	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
926	if dlg.ShowModal() == wx.ID_OK:
927	parm = dlg.GetValue()
928	for r in rows:
929	angleRestData['Angles'][r][3] = parm
930	dlg.Destroy()
931	UpdateAngleRestr(angleRestData)
932
933	def OnDeleteRestraint(event):
934	rows = GetSelectedRows(Angles)
935	if not rows:
936	return
937	rows.sort()
938	rows.reverse()
939	for row in rows:
940	angleList.remove(angleList[row])
941	UpdateAngleRestr(angleRestData)
942
943	if AngleRestr.GetSizer():
944	AngleRestr.GetSizer().Clear(True)
945	mainSizer = wx.BoxSizer(wx.VERTICAL)
946	mainSizer.Add((5,5),0)
947	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,wx.ALIGN_CENTER_VERTICAL)
948
949	angleList = angleRestData['Angles']
950	if len(angleList):
951	table = []
952	rowLabels = []
953	bad = []
954	chisq = 0.
955	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
956	if 'macro' in General['Type']:
957	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
958	for i,[indx,ops,obs,esd] in enumerate(angleList):
959	try:
960	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
961	name = ''
962	for atom in atoms:
963	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
964	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
965	calc = G2mth.getRestAngle(XYZ,Amat)
966	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
967	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
968	rowLabels.append(str(i))
969	except KeyError:
970	print ('** WARNING - missing atom - restraint deleted **')
971	bad.append(i)
972	else:
973	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
974	for i,[indx,ops,obs,esd] in enumerate(angleList):
975	try:
976	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
977	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
978	'+('+ops[2]+')'
979	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
980	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
981	calc = G2mth.getRestAngle(XYZ,Amat)
982	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
983	table.append([name,calc,obs,esd,(obs-calc)/esd])
984	rowLabels.append(str(i))
985	except KeyError:
986	print ('** WARNING - missing atom - restraint deleted **')
987	bad.append(i)
988	if len(bad):
989	bad.reverse()
990	for ibad in bad:
991	del angleList[ibad]
992	if len(angleList):
993	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
994	Angles = G2G.GSGrid(AngleRestr)
995	Angles.SetTable(angleTable, True)
996	Angles.AutoSizeColumns(False)
997	for r in range(len(angleList)):
998	for c in [0,1,4]:
999	Angles.SetReadOnly(r,c,True)
1000	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1001	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1002	if 'phoenix' in wx.version():
1003	Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1004	else:
1005	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1006	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1007	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1008	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1009	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1010	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1011	%(chisq,chisq/len(angleList))),0,wx.ALIGN_CENTER_VERTICAL)
1012	mainSizer.Add(Angles,0,)
1013	else:
1014	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1015	else:
1016	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1017
1018	AngleRestr.SetSizer(mainSizer)
1019	Size = mainSizer.Fit(AngleRestr)
1020	Size[0] = 600
1021	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1022	AngleRestr.SetSize(Size)
1023	AngleRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1024
1025	def UpdatePlaneRestr(planeRestData):
1026
1027	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1028	for item in items:
1029	if item.GetLabel() in ['Change value']:
1030	item.Enable(False)
1031
1032	def OnCellChange(event):
1033	r,c = event.GetRow(),event.GetCol()
1034	try:
1035	new = float(planeTable.GetValue(r,c))
1036	if new <= 0.:
1037	raise ValueError
1038	planeRestData['Planes'][r][c] = new
1039	except ValueError:
1040	pass
1041	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1042
1043	def OnChangeEsd(event):
1044	rows = GetSelectedRows(Planes)
1045	if not rows:
1046	return
1047	Planes.ClearSelection()
1048	val = planeList[rows[0]][3]
1049	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1050	if dlg.ShowModal() == wx.ID_OK:
1051	parm = dlg.GetValue()
1052	for r in rows:
1053	planeRestData['Planes'][r][3] = parm
1054	dlg.Destroy()
1055	UpdatePlaneRestr(planeRestData)
1056
1057	def OnDeleteRestraint(event):
1058	rows = GetSelectedRows(Planes)
1059	if not rows:
1060	return
1061	rows.sort()
1062	rows.reverse()
1063	for row in rows:
1064	planeList.remove(planeList[row])
1065	UpdatePlaneRestr(planeRestData)
1066
1067	if PlaneRestr.GetSizer():
1068	PlaneRestr.GetSizer().Clear(True)
1069	mainSizer = wx.BoxSizer(wx.VERTICAL)
1070	mainSizer.Add((5,5),0)
1071	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,wx.ALIGN_CENTER_VERTICAL)
1072
1073	planeList = planeRestData['Planes']
1074	if len(planeList):
1075	table = []
1076	rowLabels = []
1077	bad = []
1078	chisq = 0.
1079	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1080	if 'macro' in General['Type']:
1081	colLabels = ['(res) atom','calc','target','esd']
1082	for i,[indx,ops,obs,esd] in enumerate(planeList):
1083	try:
1084	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1085	name = ''
1086	for a,atom in enumerate(atoms):
1087	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1088	if (a+1)%3 == 0:
1089	name += '\n'
1090	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1091	calc = G2mth.getRestPlane(XYZ,Amat)
1092	chisq += planeRestData['wtFactor']((calc)/esd)*2
1093	table.append([name[:-3],calc,obs,esd])
1094	rowLabels.append(str(i))
1095	except KeyError:
1096	print ('** WARNING - missing atom - restraint deleted **')
1097	bad.append(i)
1098	else:
1099	colLabels = ['atom+SymOp','calc','target','esd']
1100	for i,[indx,ops,obs,esd] in enumerate(planeList):
1101	try:
1102	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1103	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1104	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1105	calc = G2mth.getRestPlane(XYZ,Amat)
1106	chisq += planeRestData['wtFactor']((calc)/esd)*2
1107	name = ''
1108	for a,atom in enumerate(atoms):
1109	name += atom+'+ ('+ops[a]+'),'
1110	if (a+1)%3 == 0:
1111	name += '\n'
1112	table.append([name[:-1],calc,obs,esd])
1113	rowLabels.append(str(i))
1114	except KeyError:
1115	print ('** WARNING - missing atom - restraint deleted **')
1116	bad.append(i)
1117	if len(bad):
1118	bad.reverse()
1119	for ibad in bad:
1120	del planeList[ibad]
1121	if len(planeList):
1122	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1123	Planes = G2G.GSGrid(PlaneRestr)
1124	Planes.SetTable(planeTable, True)
1125	Planes.AutoSizeColumns(False)
1126	Planes.AutoSizeRows(False)
1127	for r in range(len(planeList)):
1128	for c in range(3):
1129	Planes.SetReadOnly(r,c,True)
1130	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1131	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1132	if 'phoenix' in wx.version():
1133	Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1134	else:
1135	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1136	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1137	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1138	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1139	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1140	%(chisq,chisq/len(planeList))),0,wx.ALIGN_CENTER_VERTICAL)
1141	mainSizer.Add(Planes,0,)
1142	else:
1143	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1144	else:
1145	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1146
1147	PlaneRestr.SetSizer(mainSizer)
1148	Size = mainSizer.Fit(PlaneRestr)
1149	Size[0] = 600
1150	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1151	PlaneRestr.SetSize(Size)
1152	PlaneRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1153
1154	def UpdateChiralRestr(chiralRestData):
1155
1156	def OnCellChange(event):
1157	r,c = event.GetRow(),event.GetCol()
1158	try:
1159	new = float(volumeTable.GetValue(r,c))
1160	if new <= 0.:
1161	raise ValueError
1162	chiralRestData['Volumes'][r][c] = new
1163	except ValueError:
1164	pass
1165	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1166
1167	def OnDeleteRestraint(event):
1168	rows = GetSelectedRows(Volumes)
1169	if not rows:
1170	return
1171	rows.sort()
1172	rows.reverse()
1173	for row in rows:
1174	volumeList.remove(volumeList[row])
1175	UpdateChiralRestr(chiralRestData)
1176
1177	def OnChangeValue(event):
1178	rows = GetSelectedRows(Volumes)
1179	if not rows:
1180	return
1181	Volumes.ClearSelection()
1182	val = volumeList[rows[0]][2]
1183	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1184	if dlg.ShowModal() == wx.ID_OK:
1185	parm = dlg.GetValue()
1186	for r in rows:
1187	chiralRestData['Volumes'][r][2] = parm
1188	dlg.Destroy()
1189	UpdateChiralRestr(chiralRestData)
1190
1191	def OnChangeEsd(event):
1192	rows = GetSelectedRows(Volumes)
1193	if not rows:
1194	return
1195	Volumes.ClearSelection()
1196	val = volumeList[rows[0]][3]
1197	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1198	if dlg.ShowModal() == wx.ID_OK:
1199	parm = dlg.GetValue()
1200	for r in rows:
1201	chiralRestData['Volumes'][r][3] = parm
1202	dlg.Destroy()
1203	UpdateChiralRestr(chiralRestData)
1204
1205	if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True)
1206	mainSizer = wx.BoxSizer(wx.VERTICAL)
1207	mainSizer.Add((5,5),0)
1208	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,wx.ALIGN_CENTER_VERTICAL)
1209
1210	volumeList = chiralRestData['Volumes']
1211	if len(volumeList):
1212	table = []
1213	rowLabels = []
1214	bad = []
1215	chisq = 0.
1216	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1217	if 'macro' in General['Type']:
1218	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1219	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1220	try:
1221	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1222	name = ''
1223	for atom in atoms:
1224	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1225	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1226	calc = G2mth.getRestChiral(XYZ,Amat)
1227	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1228	table.append([name,calc,obs,esd,(obs-calc)/esd])
1229	rowLabels.append(str(i))
1230	except KeyError:
1231	print ('** WARNING - missing atom - restraint deleted **')
1232	bad.append(i)
1233	else:
1234	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1235	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1236	try:
1237	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1238	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1239	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1240	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1241	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1242	calc = G2mth.getRestChiral(XYZ,Amat)
1243	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1244	table.append([name,calc,obs,esd,(obs-calc)/esd])
1245	rowLabels.append(str(i))
1246	except KeyError:
1247	print ('** WARNING - missing atom - restraint deleted **')
1248	bad.append(i)
1249	if len(bad):
1250	bad.reverse()
1251	for ibad in bad:
1252	del volumeList[ibad]
1253	if len(volumeList):
1254	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1255	Volumes = G2G.GSGrid(ChiralRestr)
1256	Volumes.SetTable(volumeTable, True)
1257	Volumes.AutoSizeColumns(False)
1258	for r in range(len(volumeList)):
1259	for c in [0,1,4]:
1260	Volumes.SetReadOnly(r,c,True)
1261	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1262	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1263	if 'phoenix' in wx.version():
1264	Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1265	else:
1266	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1267	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1268	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1269	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1270	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1271	%(chisq,chisq/len(volumeList))),0,wx.ALIGN_CENTER_VERTICAL)
1272	mainSizer.Add(Volumes,0,)
1273	else:
1274	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1275	else:
1276	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1277
1278	ChiralRestr.SetSizer(mainSizer)
1279	Size = mainSizer.Fit(ChiralRestr)
1280	Size[0] = 600
1281	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1282	ChiralRestr.SetSize(Size)
1283	ChiralRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1284
1285	def UpdateTorsionRestr(torsionRestData):
1286
1287	def OnCellChange(event):
1288	r,c = event.GetRow(),event.GetCol()
1289	try:
1290	new = float(torsionTable.GetValue(r,c))
1291	if new <= 0. or new > 5.:
1292	raise ValueError
1293	torsionRestData['Torsions'][r][3] = new #only esd is editable
1294	except ValueError:
1295	pass
1296	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1297
1298	def OnDeleteRestraint(event):
1299	rows = GetSelectedRows(TorsionRestr.Torsions)
1300	if not rows:
1301	return
1302	rows.sort()
1303	rows.reverse()
1304	for row in rows:
1305	torsionList.remove(torsionList[row])
1306	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1307
1308	def OnChangeEsd(event):
1309	rows = GetSelectedRows(TorsionRestr.Torsions)
1310	if not rows:
1311	return
1312	TorsionRestr.Torsions.ClearSelection()
1313	val = torsionList[rows[0]][4]
1314	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1315	if dlg.ShowModal() == wx.ID_OK:
1316	parm = dlg.GetValue()
1317	for r in rows:
1318	torsionRestData['Torsions'][r][4] = parm
1319	dlg.Destroy()
1320	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1321
1322	if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True)
1323	mainSizer = wx.BoxSizer(wx.VERTICAL)
1324	mainSizer.Add((5,5),0)
1325	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL)
1326
1327	coeffDict = torsionRestData['Coeff']
1328	torsionList = torsionRestData['Torsions']
1329	if len(torsionList):
1330	table = []
1331	rowLabels = []
1332	bad = []
1333	chisq = 0.
1334	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1335	if 'macro' in General['Type']:
1336	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1337	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1338	try:
1339	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1340	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1341	for atom in atoms:
1342	name += ' '+atom[3]
1343	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1344	tor = G2mth.getRestTorsion(XYZ,Amat)
1345	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1346	chisq += torsionRestData['wtFactor'](restr/esd)*2
1347	table.append([name,cofName,tor,calc,restr,esd])
1348	rowLabels.append(str(i))
1349	except KeyError:
1350	print ('** WARNING - missing atom - restraint deleted **')
1351	bad.append(i)
1352	if len(bad):
1353	bad.reverse()
1354	for ibad in bad:
1355	del torsionList[ibad]
1356	if len(torsionList):
1357	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1358	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1359	TorsionRestr.Torsions.SetTable(torsionTable, True)
1360	TorsionRestr.Torsions.AutoSizeColumns(False)
1361	for r in range(len(torsionList)):
1362	for c in range(5):
1363	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1364	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1365	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1366	if 'phoenix' in wx.vrsion():
1367	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1368	else:
1369	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1370	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1371	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1372	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1373	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1374	%(chisq,chisq/len(torsionList))),0,wx.ALIGN_CENTER_VERTICAL)
1375	mainSizer.Add(TorsionRestr.Torsions,0,)
1376
1377	mainSizer.Add((5,5))
1378	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1379	table = []
1380	rowLabels = []
1381	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1382	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1383	for item in coeffDict:
1384	rowLabels.append(item)
1385	table.append(coeffDict[item])
1386	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1387	Coeff = G2G.GSGrid(TorsionRestr)
1388	Coeff.SetTable(coeffTable, True)
1389	Coeff.AutoSizeColumns(False)
1390	for r in range(len(coeffDict)):
1391	for c in range(9):
1392	Coeff.SetReadOnly(r,c,True)
1393	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1394	mainSizer.Add(Coeff,0,)
1395	else:
1396	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1397	else:
1398	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1399
1400	TorsionRestr.SetSizer(mainSizer)
1401	Size = mainSizer.Fit(TorsionRestr)
1402	Size[0] = 600
1403	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1404	TorsionRestr.SetSize(Size)
1405	TorsionRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1406
1407	def UpdateRamaRestr(ramaRestData):
1408
1409	def OnCellChange(event):
1410	r,c = event.GetRow(),event.GetCol()
1411	try:
1412	new = float(ramaTable.GetValue(r,c))
1413	if new <= 0. or new > 5.:
1414	raise ValueError
1415	ramaRestData['Ramas'][r][4] = new #only esd is editable
1416	except ValueError:
1417	pass
1418	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1419
1420	def OnDeleteRestraint(event):
1421	rows = GetSelectedRows(RamaRestr.Ramas)
1422	if not rows:
1423	return
1424	rows.sort()
1425	rows.reverse()
1426	for row in rows:
1427	ramaList.remove(ramaList[row])
1428	UpdateRamaRestr(ramaRestData)
1429
1430	def OnChangeEsd(event):
1431	rows = GetSelectedRows(RamaRestr.Ramas)
1432	if not rows:
1433	return
1434	RamaRestr.Ramas.ClearSelection()
1435	val = ramaList[rows[0]][4]
1436	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1437	if dlg.ShowModal() == wx.ID_OK:
1438	parm = dlg.GetValue()
1439	for r in rows:
1440	ramaRestData['Ramas'][r][4] = parm
1441	dlg.Destroy()
1442	UpdateRamaRestr(ramaRestData)
1443
1444	if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True)
1445	mainSizer = wx.BoxSizer(wx.VERTICAL)
1446	mainSizer.Add((5,5),0)
1447	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL)
1448
1449	ramaList = ramaRestData['Ramas']
1450	coeffDict = ramaRestData['Coeff']
1451	if len(ramaList):
1452	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
1453	table = []
1454	rowLabels = []
1455	bad = []
1456	chisq = 0.
1457	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1458	if 'macro' in General['Type']:
1459	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1460	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1461	try:
1462	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1463	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1464	for atom in atoms:
1465	name += ' '+atom[3]
1466	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1467	phi,psi = G2mth.getRestRama(XYZ,Amat)
1468	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1469	chisq += ramaRestData['wtFactor'](restr/esd)*2
1470	table.append([name,cofName,phi,psi,calc,restr,esd])
1471	rowLabels.append(str(i))
1472	except KeyError:
1473	print ('** WARNING - missing atom - restraint deleted **')
1474	bad.append(i)
1475	if len(bad):
1476	bad.reverse()
1477	for ibad in bad:
1478	del ramaList[ibad]
1479	if len(ramaList):
1480	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1481	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1482	RamaRestr.Ramas.SetTable(ramaTable, True)
1483	RamaRestr.Ramas.AutoSizeColumns(False)
1484	for r in range(len(ramaList)):
1485	for c in range(6):
1486	RamaRestr.Ramas.SetReadOnly(r,c,True)
1487	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1488	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1489	if 'phoenix' in wx.version():
1490	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1491	else:
1492	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1493	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1494	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1495	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1496	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1497	%(chisq,chisq/len(ramaList))),0,wx.ALIGN_CENTER_VERTICAL)
1498	mainSizer.Add(RamaRestr.Ramas,0,)
1499	else:
1500	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1501	else:
1502	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1503	mainSizer.Add((5,5))
1504	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1505	if len(coeffDict):
1506	table = []
1507	rowLabels = []
1508	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1509	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1510	for item in coeffDict:
1511	for i,term in enumerate(coeffDict[item]):
1512	rowLabels.append(item+' term:'+str(i))
1513	table.append(term)
1514	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1515	Coeff = G2G.GSGrid(RamaRestr)
1516	Coeff.SetTable(coeffTable, True)
1517	Coeff.AutoSizeColumns(False)
1518	for r in range(Coeff.GetNumberRows()):
1519	for c in range(6):
1520	Coeff.SetReadOnly(r,c,True)
1521	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1522	mainSizer.Add(Coeff,0,)
1523
1524	RamaRestr.SetSizer(mainSizer)
1525	Size = mainSizer.Fit(RamaRestr)
1526	Size[0] = 600
1527	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1528	RamaRestr.SetSize(Size)
1529	RamaRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1530
1531	def UpdateChemcompRestr(chemcompRestData):
1532
1533	def OnCellChange(event):
1534	r,c = event.GetRow(),event.GetCol()
1535	rowLabl = ChemComps.GetRowLabelValue(r)
1536	row = int(rowLabl.split(':')[1])
1537	if 'Restr' in rowLabl:
1538	try:
1539	new = float(chemcompTable.GetValue(r,c))
1540	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1541	except ValueError:
1542	pass
1543	else:
1544	try:
1545	new = float(chemcompTable.GetValue(r,c))
1546	id = int(rowLabl.split(':')[2])
1547	chemcompRestData['Sites'][row][1][id] = new #only factor
1548	except ValueError:
1549	pass
1550	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1551
1552	def OnDeleteRestraint(event):
1553	#rows = GetSelectedRows()
1554	rows = ChemComps.GetSelectedRows()
1555	if not rows:
1556	return
1557	rowLabl = ChemComps.GetRowLabelValue(r)
1558	row = int(rowLabl.split(':')[1])
1559	if 'Restr' in rowLabl:
1560	del chemcompList[row]
1561	else:
1562	term = int(rowLabl.split(':')[2])
1563	del chemcompList[row][0][term]
1564	del chemcompList[row][1][term]
1565	UpdateChemcompRestr(chemcompRestData)
1566
1567	def OnChangeValue(event):
1568	rows = GetSelectedRows(ChemComps)
1569	if not rows:
1570	return
1571	ChemComps.ClearSelection()
1572	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1573	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1574	if dlg.ShowModal() == wx.ID_OK:
1575	parm = dlg.GetValue()
1576	for r in rows:
1577	rowLabl = ChemComps.GetRowLabelValue(r)
1578	if 'term' in rowLabl:
1579	items = rowLabl.split(':')
1580	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1581	dlg.Destroy()
1582	UpdateChemcompRestr(chemcompRestData)
1583
1584	if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True)
1585	mainSizer = wx.BoxSizer(wx.VERTICAL)
1586	mainSizer.Add((5,5),0)
1587	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,wx.ALIGN_CENTER_VERTICAL)
1588	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1589	'NB: The chemical restraint sum is over the unit cell contents'),0,wx.ALIGN_CENTER_VERTICAL)
1590	mainSizer.Add((5,5),0)
1591
1592	chemcompList = chemcompRestData['Sites']
1593	if len(chemcompList):
1594	table = []
1595	rowLabels = []
1596	bad = []
1597	chisq = 0.
1598	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1599	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1600	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1601	try:
1602	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1603	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1604	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1605	mulfrac = mul*frac
1606	calcs = mulfracfactors
1607	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1608	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1609	table.append([atom,mf,fr,clc,'',''])
1610	rowLabels.append('term:'+str(i)+':'+str(iatm))
1611	table.append(['Sum','','',np.sum(calcs),obs,esd])
1612	rowLabels.append('Restr:'+str(i))
1613	except KeyError:
1614	print ('** WARNING - missing atom - restraint deleted **')
1615	bad.append(i)
1616	if len(bad):
1617	bad.reverse()
1618	for ibad in bad:
1619	del chemcompList[ibad]
1620	if len(chemcompList):
1621	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1622	ChemComps = G2G.GSGrid(ChemCompRestr)
1623	ChemComps.SetTable(chemcompTable, True)
1624	ChemComps.AutoSizeColumns(False)
1625	for r in range(chemcompTable.GetNumberRows()):
1626	for c in range(2):
1627	ChemComps.SetReadOnly(r,c,True)
1628	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1629	if 'Restr' in ChemComps.GetRowLabelValue(r):
1630	for c in range(4):
1631	ChemComps.SetReadOnly(r,c,True)
1632	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1633	for c in [1,2]:
1634	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1635	else:
1636	for c in [3,4,5]:
1637	ChemComps.SetReadOnly(r,c,True)
1638	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1639	for c in [4,5]:
1640	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1641
1642	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1643	if 'phoenix' in wx.version():
1644	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1645	else:
1646	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1647	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1648	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1649	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1650	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1651	%(chisq,chisq/len(chemcompList))),0,wx.ALIGN_CENTER_VERTICAL)
1652	mainSizer.Add(ChemComps,0,)
1653	else:
1654	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1655	else:
1656	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1657
1658	ChemCompRestr.SetSizer(mainSizer)
1659	Size = mainSizer.Fit(ChemCompRestr)
1660	Size[0] = 600
1661	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1662	ChemCompRestr.SetSize(Size)
1663	ChemCompRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1664
1665	def UpdateTextureRestr(textureRestData):
1666
1667	def OnDeleteRestraint(event):
1668	rows = GetSelectedRows(Textures)
1669	if not rows:
1670	return
1671	rows.sort()
1672	rows.reverse()
1673	for row in rows:
1674	textureList.remove(textureList[row])
1675	wx.CallAfter(UpdateTextureRestr,textureRestData)
1676
1677	def OnCellChange(event):
1678	r,c = event.GetRow(),event.GetCol()
1679	try:
1680	if c == 1: #grid size
1681	new = int(textureTable.GetValue(r,c))
1682	if new < 6 or new > 24:
1683	raise ValueError
1684	elif c in [2,4]: #esds
1685	new = float(textureTable.GetValue(r,c))
1686	if new < -1. or new > 2.:
1687	raise ValueError
1688	else:
1689	new = textureTable.GetValue(r,c)
1690	textureRestData['HKLs'][r][c] = new
1691	except ValueError:
1692	pass
1693	wx.CallAfter(UpdateTextureRestr,textureRestData)
1694
1695	if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True)
1696	mainSizer = wx.BoxSizer(wx.VERTICAL)
1697	mainSizer.Add((5,5),0)
1698	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,wx.ALIGN_CENTER_VERTICAL)
1699	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1700	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1701	' "unit esd" gives a bias toward a flatter polefigure'),0,wx.ALIGN_CENTER_VERTICAL)
1702	mainSizer.Add((5,5),0)
1703
1704	textureList = textureRestData['HKLs']
1705	if len(textureList):
1706	table = []
1707	rowLabels = []
1708	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1709	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1710	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1711	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1712	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1713	rowLabels.append(str(i))
1714	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1715	Textures = G2G.GSGrid(TextureRestr)
1716	Textures.SetTable(textureTable, True)
1717	Textures.AutoSizeColumns(False)
1718	for r in range(len(textureList)):
1719	Textures.SetReadOnly(r,0,True)
1720	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1721	if not textureTable.GetValue(r,3):
1722	Textures.SetReadOnly(r,4,True)
1723	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1724	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1725	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1726	if 'phoenix' in wx.version():
1727	Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1728	else:
1729	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1730	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1731	mainSizer.Add(Textures,0,)
1732	else:
1733	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1734	TextureRestr.SetSizer(mainSizer)
1735	Size = mainSizer.Fit(TextureRestr)
1736	Size[0] = 600
1737	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1738	TextureRestr.SetSize(Size)
1739	TextureRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1740
1741	def OnPageChanged(event):
1742	page = event.GetSelection()
1743	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1744	text = G2frame.restrBook.GetPageText(page)
1745	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change value')
1746	if text == 'Bond':
1747	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1748	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1749	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1750	bondRestData = restrData['Bond']
1751	UpdateBondRestr(bondRestData)
1752	elif text == 'Angle':
1753	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1754	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1755	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1756	angleRestData = restrData['Angle']
1757	UpdateAngleRestr(angleRestData)
1758	elif text == 'Plane':
1759	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1760	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1761	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1762	planeRestData = restrData['Plane']
1763	UpdatePlaneRestr(planeRestData)
1764	elif text == 'Chiral':
1765	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1766	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1767	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1768	chiralRestData = restrData['Chiral']
1769	UpdateChiralRestr(chiralRestData)
1770	elif text == 'Torsion':
1771	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1772	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1773	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1774	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1775	torsionRestData = restrData['Torsion']
1776	UpdateTorsionRestr(torsionRestData)
1777	elif text == 'Ramachandran':
1778	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1779	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1780	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1781	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1782	ramaRestData = restrData['Rama']
1783	UpdateRamaRestr(ramaRestData)
1784	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1785	elif text == 'Chem. comp.':
1786	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1787	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1788	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change factor')
1789	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1790	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
1791	chemcompRestData = restrData['ChemComp']
1792	UpdateChemcompRestr(chemcompRestData)
1793	elif text == 'Texture':
1794	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1795	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1796	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1797	textureRestData = restrData['Texture']
1798	UpdateTextureRestr(textureRestData)
1799	event.Skip()
1800
1801	# def RaisePage(event):
1802	# 'Respond to a "select tab" menu button'
1803	# # class PseudoEvent(object):
1804	# # def __init__(self,page): self.page = page
1805	# # def Skip(self): pass
1806	# # def GetSelection(self): return self.page
1807	# try:
1808	# i = tabIndex.get(event.GetId())
1809	# G2frame.restrBook.SetSelection(i)
1810	# #OnPageChanged(PseudoEvent(i))
1811	# except ValueError:
1812	# print('Unexpected event in RaisePage')
1813	#
1814	def OnSelectPage(event):
1815	'Called when an item is selected from the Select page menu'
1816	# lookup the menu item that called us and get its text
1817	tabname = TabSelectionIdDict.get(event.GetId())
1818	if not tabname:
1819	print ('Warning: menu item not in dict! id= %d'%event.GetId())
1820	return
1821	# find the matching tab
1822	for PageNum in range(G2frame.restrBook.GetPageCount()):
1823	if tabname == G2frame.restrBook.GetPageText(PageNum):
1824	G2frame.restrBook.SetSelection(PageNum)
1825	return
1826	else:
1827	print ("Warning: tab "+tabname+" was not found")
1828
1829	# UpdateRestraints execution starts here
1830	if not Phases:
1831	print ('There are no phases to form restraints')
1832	return
1833	if not len(Phases):
1834	print ('There are no phases to form restraints')
1835	return
1836	phasedata = Phases[phaseName]
1837	if phaseName not in data:
1838	data[phaseName] = {}
1839	restrData = data[phaseName]
1840	if 'Bond' not in restrData:
1841	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
1842	if 'Angle' not in restrData:
1843	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
1844	if 'Plane' not in restrData:
1845	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
1846	if 'Chiral' not in restrData:
1847	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
1848	if 'Torsion' not in restrData:
1849	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
1850	if 'Rama' not in restrData:
1851	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
1852	if 'Texture' not in restrData:
1853	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
1854	if 'ChemComp' not in restrData:
1855	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
1856	General = phasedata['General']
1857	Cell = General['Cell'][1:7] #skip flag & volume
1858	Amat,Bmat = G2lat.cell2AB(Cell)
1859	SGData = General['SGData']
1860	cx,ct,cs,cia = General['AtomPtrs']
1861	Atoms = phasedata['Atoms']
1862	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
1863	if 'macro' in General['Type']:
1864	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3] for atom in Atoms]
1865	Ids = []
1866	Coords = []
1867	Types = []
1868	else:
1869	Names = ['all '+ name for name in General['AtomTypes']]
1870	iBeg = len(Names)
1871	Types = [name for name in General['AtomTypes']]
1872	Coords = [ [] for type in Types]
1873	Ids = [ 0 for type in Types]
1874	Names += [atom[ct-1] for atom in Atoms]
1875	Types += [atom[ct] for atom in Atoms]
1876	Coords += [atom[cx:cx+3] for atom in Atoms]
1877	Ids += [atom[cia+8] for atom in Atoms]
1878	rama = G2data.ramachandranDist['All']
1879	ramaName = 'All'
1880	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1881	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTSELPHASE,False)
1882	if len(Phases) > 1:
1883	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTSELPHASE,True)
1884	G2frame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2G.wxID_RESTSELPHASE)
1885	G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2G.wxID_RESTRAINTADD)
1886	if 'macro' in phasedata['General']['Type']:
1887	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,True)
1888	G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2G.wxID_AARESTRAINTADD)
1889	G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2G.wxID_AARESTRAINTPLOT)
1890
1891	# GUI defined here
1892	G2frame.SetTitle('restraints for '+phaseName)
1893	#G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1894	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1895	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
1896	# clear menu and menu pointers
1897	Pages = []
1898
1899	txt = 'Bond'
1900	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
1901	G2frame.restrBook.AddPage(BondRestr,txt)
1902	Pages.append(txt)
1903
1904	txt = 'Angle'
1905	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
1906	G2frame.restrBook.AddPage(AngleRestr,txt)
1907	Pages.append(txt)
1908
1909	txt = 'Plane'
1910	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
1911	G2frame.restrBook.AddPage(PlaneRestr,txt)
1912	Pages.append(txt)
1913
1914	txt = 'Chiral'
1915	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
1916	G2frame.restrBook.AddPage(ChiralRestr,txt)
1917	Pages.append(txt)
1918
1919	if 'macro' in General['Type']:
1920	txt = 'Torsion'
1921	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
1922	G2frame.restrBook.AddPage(TorsionRestr,txt)
1923	Pages.append(txt)
1924
1925	txt = 'Ramachandran'
1926	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
1927	G2frame.restrBook.AddPage(RamaRestr,txt)
1928	Pages.append(txt)
1929
1930	txt = 'Chem. comp.'
1931	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
1932	G2frame.restrBook.AddPage(ChemCompRestr,txt)
1933	Pages.append(txt)
1934
1935	if General['SH Texture']['Order']:
1936	txt = 'Texture'
1937	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
1938	G2frame.restrBook.AddPage(TextureRestr,txt)
1939	Pages.append(txt)
1940
1941	UpdateBondRestr(restrData['Bond'])
1942
1943	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1944
1945	# fill page selection menu
1946	menu = G2frame.dataWindow.RestraintTab
1947	for page in Pages:
1948	if menu.FindItem(page) >= 0: continue # is tab already in menu?
1949	Id = wx.NewId()
1950	TabSelectionIdDict[Id] = page
1951	menu.Append(Id,page,'')
1952	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)

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