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source: trunk/GSASIIrestrGUI.py @ 3356

Last change on this file since 3356 was 3356, checked in by vondreele, 5 years ago
remove commented out SetTitle? & SetLabel? for data window from various places. Title is now gpx file name. reconfigure restraints to show phase name subentries in tree - selection done from tree. import phase, add phase & delete phase all handle restraints in new scheme use of restraints unaffected as restraint data layout unchanged
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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2018-04-24 19:34:13 +0000 (Tue, 24 Apr 2018) $
5	# $Author: vondreele $
6	# $Revision: 3356 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 3356 2018-04-24 19:34:13Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIrestrGUI: Restraint GUI routines
12	----------------------------------------
13
14	Used to define restraints.
15
16	'''
17	from __future__ import division, print_function
18	import wx
19	import wx.grid as wg
20	import numpy as np
21	import numpy.ma as ma
22	import os.path
23	import GSASIIpath
24	GSASIIpath.SetVersionNumber("$Revision: 3356 $")
25	import GSASIImath as G2mth
26	import GSASIIlattice as G2lat
27	import GSASIIspc as G2spc
28	import GSASIIdataGUI as G2gd
29	import GSASIIplot as G2plt
30	import GSASIIdata as G2data
31	import GSASIIctrlGUI as G2G
32	import GSASIIphsGUI as G2phsGUI
33
34	WACV = wx.ALIGN_CENTER_VERTICAL
35	VERY_LIGHT_GREY = wx.Colour(235,235,235)
36	TabSelectionIdDict = {}
37
38	################################################################################
39	##### Restraints
40	################################################################################
41	def GetSelectedRows(widget):
42	'''Returns a list of selected rows. Rows can be selected, blocks of cells
43	or individual cells can be selected. The column for selected cells is ignored.
44	'''
45	rows = widget.GetSelectedRows()
46	if not rows:
47	top = widget.GetSelectionBlockTopLeft()
48	bot = widget.GetSelectionBlockBottomRight()
49	if top and bot:
50	rows = range(top[0][0],bot[0][0]+1)
51	if not rows:
52	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
53	return rows
54
55	def UpdateRestraints(G2frame,data,phaseName):
56	'''Respond to selection of the Restraints item on the
57	data tree
58	'''
59	# global Pages
60
61	def getMacroFile(macName):
62	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
63	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
64	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
65	style=wx.FD_OPEN \| wx.CHANGE_DIR)
66	try:
67	macro = ''
68	if dlg.ShowModal() == wx.ID_OK:
69	macfile = dlg.GetPath()
70	macro = open(macfile,'Ur')
71	head = macro.readline()
72	if macName not in head:
73	print (head)
74	print ('** ERROR - wrong restraint macro file selected, try again **')
75	macro = []
76	finally:
77	dlg.Destroy()
78	return macro #advanced past 1st line
79
80	def OnPlotAARestraint(event):
81	page = G2frame.restrBook.GetSelection()
82	if 'Torsion' in G2frame.restrBook.GetPageText(page):
83	torNames = []
84	torNames += list(restrData['Torsion']['Coeff'].keys())
85	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
86	try:
87	if dlg.ShowModal() == wx.ID_OK:
88	torName = torNames[dlg.GetSelection()]
89	torsion = G2data.torsionDist[torName]
90	torCoeff = restrData['Torsion']['Coeff'][torName]
91	torList = restrData['Torsion']['Torsions']
92	Names = []
93	Angles = []
94	for i,[indx,ops,cofName,esd] in enumerate(torList):
95	if cofName == torName:
96	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
97	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
98	for atom in atoms:
99	name += ' '+atom[3]
100	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
101	angle = G2mth.getRestTorsion(XYZ,Amat)
102	Angles.append(angle)
103	Names.append(name)
104	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
105	finally:
106	dlg.Destroy()
107
108	elif 'Rama' in G2frame.restrBook.GetPageText(page):
109	ramaNames = ['All',]
110	ramaNames += list(restrData['Rama']['Coeff'].keys())
111	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
112	try:
113	if dlg.ShowModal() == wx.ID_OK:
114	ramaName = ramaNames[dlg.GetSelection()]
115	rama = G2data.ramachandranDist[ramaName]
116	ramaCoeff = []
117	if ramaName != 'All':
118	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
119	ramaList = restrData['Rama']['Ramas']
120	Names = []
121	PhiPsi = []
122	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
123	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
124	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
125	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
126	for atom in atoms:
127	name += ' '+atom[3]
128	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
129	phi,psi = G2mth.getRestRama(XYZ,Amat)
130	PhiPsi.append([phi,psi])
131	Names.append(name)
132	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
133	finally:
134	dlg.Destroy()
135
136	def OnAddRestraint(event):
137	page = G2frame.restrBook.GetSelection()
138	if 'Bond' in G2frame.restrBook.GetPageText(page):
139	AddBondRestraint(restrData['Bond'])
140	elif 'Angle' in G2frame.restrBook.GetPageText(page):
141	AddAngleRestraint(restrData['Angle'])
142	elif 'Plane' in G2frame.restrBook.GetPageText(page):
143	AddPlaneRestraint(restrData['Plane'])
144	elif 'Chem' in G2frame.restrBook.GetPageText(page):
145	AddChemCompRestraint(restrData['ChemComp'])
146	elif 'Texture' in G2frame.restrBook.GetPageText(page):
147	AddTextureRestraint(restrData['Texture'])
148
149	def OnAddAARestraint(event):
150	page = G2frame.restrBook.GetSelection()
151	if 'Bond' in G2frame.restrBook.GetPageText(page):
152	AddAABondRestraint(restrData['Bond'])
153	elif 'Angle' in G2frame.restrBook.GetPageText(page):
154	AddAAAngleRestraint(restrData['Angle'])
155	elif 'Plane' in G2frame.restrBook.GetPageText(page):
156	AddAAPlaneRestraint(restrData['Plane'])
157	elif 'Chiral' in G2frame.restrBook.GetPageText(page):
158	AddAAChiralRestraint(restrData['Chiral'])
159	elif 'Torsion' in G2frame.restrBook.GetPageText(page):
160	AddAATorsionRestraint(restrData['Torsion'])
161	elif 'Rama' in G2frame.restrBook.GetPageText(page):
162	AddAARamaRestraint(restrData['Rama'])
163
164	def makeChains(Names,Ids):
165	Chains = {}
166	atoms = zip(Names,Ids)
167	for name,Id in atoms:
168	items = name.split(' ',2)
169	rnum,res = items[0].split(':')
170	rnum = int(rnum)
171	if items[1] not in Chains:
172	Residues = {}
173	Chains[items[1]] = Residues
174	if rnum not in Residues:
175	Residues[rnum] = [[],[]]
176	if items[2][3] in [' ','A']:
177	Residues[rnum][0].append([res,items[2],Id])
178	if items[2][3] in [' ','B']:
179	Residues[rnum][1].append([res,items[2],Id])
180	return Chains
181
182	def AddBondRestraint(bondRestData):
183	Lists = {'origin':[],'target':[]}
184	for listName in ['origin','target']:
185	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
186	'Select bond restraint '+listName+' atoms',Names)
187	if dlg.ShowModal() == wx.ID_OK:
188	sel = dlg.GetSelections()
189	for x in sel:
190	if 'all' in Names[x]:
191	allType = Types[x]
192	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
193	if Type == allType and 'all' not in name:
194	Lists[listName].append([Id,Type,coords])
195	else:
196	Lists[listName].append([Ids[x],Types[x],Coords[x],])
197	else:
198	break
199	if len(Lists['origin']) and len(Lists['target']):
200	bond = 1.54
201	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
202	if dlg.ShowModal() == wx.ID_OK:
203	bond = dlg.GetValue()
204	dlg.Destroy()
205	Factor = bondRestData['Range']
206	indices = (-2,-1,0,1,2)
207	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
208	origAtoms = Lists['origin']
209	targAtoms = Lists['target']
210	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
211	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
212	try:
213	Norig = 0
214	for Oid,Otype,Ocoord in origAtoms:
215	Norig += 1
216	dlg.Update(Norig)
217	for Tid,Ttype,Tcoord in targAtoms:
218	if 'macro' in General['Type']:
219	result = [[Tcoord,1,[0,0,0]],]
220	else:
221	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
222	for Txyz,Top,Tunit,Spn in result:
223	Dx = (Txyz-np.array(Ocoord))+Units
224	dx = np.inner(Amat,Dx)
225	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
226	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
227	if np.any(IndB):
228	for indb in IndB:
229	for i in range(len(indb)):
230	unit = Units[indb][i]+Tunit
231	if np.any(unit):
232	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
233	else:
234	Topstr = str(Top)
235	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
236	if newBond not in bondRestData['Bonds']:
237	bondRestData['Bonds'].append(newBond)
238	finally:
239	dlg.Destroy()
240	UpdateBondRestr(bondRestData)
241
242	def AddAABondRestraint(bondRestData):
243	macro = getMacroFile('bond')
244	if not macro:
245	return
246	# Chains = makeChains(Names,Ids)
247	macStr = macro.readline()
248	atoms = zip(Names,Coords,Ids)
249	Factor = bondRestData['Range']
250	while macStr:
251	items = macStr.split()
252	if 'F' in items[0]:
253	restrData['Bond']['wtFactor'] = float(items[1])
254	elif 'S' in items[0]:
255
256
257	# Res = items[1]
258	# Value = float(items[2])
259	# Esd = float(items[3])
260	# Atms = items[4:6]
261	# pAtms = ['','']
262	# for i,atm in enumerate(Atms):
263	# if '+' in atm:
264	# pAtms[i] = atm.strip('+')
265	# ids = [0,0]
266	# chains = list(Chains.keys())
267	# chains.sort()
268	# for chain in chains:
269	# residues = list(Chains[chain].keys())
270	# residues.sort()
271	# for residue in residues:
272	# for ires in [0,1]:
273	# if Res != '*': #works with disordered res
274	# for res,name,Id in Chains[chain][residue][ires]:
275	# if Res == res:
276	# try:
277	# ipos = Atms.index(name[:3].strip())
278	# ids[ipos] = Id
279	# except ValueError:
280	# continue
281	# else:
282	# try:
283	# for res,name,Id in Chains[chain][residue][ires]:
284	# try:
285	# ipos = Atms.index(name[:3].strip())
286	# ids[ipos] = Id
287	# except ValueError:
288	# continue
289	# for res,name,Id in Chains[chain][residue+1][ires]:
290	# try:
291	# ipos = pAtms.index(name[:3].strip())
292	# ids[ipos] = Id
293	# except ValueError:
294	# continue
295	# except KeyError:
296	# continue
297	# if all(ids):
298	# bond = [list(ids),['1','1'],Value,Esd]
299	# if bond not in bondRestData['Bonds']:
300	# bondRestData['Bonds'].append(bond)
301	# ids = [0,0]
302
303
304	oIds = []
305	oCoords = []
306	oDis = []
307	tIds = []
308	tCoords = []
309	tDis = []
310	res = items[1]
311	dist = float(items[2])
312	esd = float(items[3])
313	oAtm,tAtm = items[4:6]
314	for Name,coords,Id in atoms:
315	names = Name.split(' ',2)
316	if res == '*' or res in names[0]:
317	if oAtm.ljust(3) == names[2][:3]:
318	oIds.append(Id)
319	oCoords.append(np.array(coords))
320	oDis.append(names[2][3])
321	if tAtm.ljust(3) == names[2][:3]:
322	tIds.append(Id)
323	tCoords.append(np.array(coords))
324	tDis.append(names[2][3])
325	for i,[oId,oCoord,odis] in enumerate(zip(oIds,oCoords,oDis)):
326	for tId,tCoord,tdis in zip(tIds,tCoords,tDis)[i:]:
327	if odis+tdis in ['AB','BA']:
328	continue
329	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
330	if dist/Factor < obsd < dist*Factor:
331	newBond = [[oId,tId],['1','1'],dist,esd]
332	if newBond not in bondRestData['Bonds']:
333	bondRestData['Bonds'].append(newBond)
334
335
336	macStr = macro.readline()
337	macro.close()
338	print(' Found %d bond restraints'%len(bondRestData['Bonds']))
339	UpdateBondRestr(bondRestData)
340
341	def AddAngleRestraint(angleRestData):
342	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
343	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
344	for listName in ['A-atom','B-atom']:
345	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
346	'Select angle restraint '+listName,Names)
347	if dlg.ShowModal() == wx.ID_OK:
348	sel = dlg.GetSelections()
349	for x in sel:
350	if 'all' in Names[x]:
351	allType = Types[x]
352	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
353	if Type == allType and 'all' not in name:
354	if 'A' in listName:
355	Lists[listName].append(Type)
356	else:
357	Lists[listName].append([Id,Type,coords])
358	else:
359	if 'A' in listName:
360	Lists[listName].append(Types[x])
361	else:
362	Lists[listName].append([Ids[x],Types[x],Coords[x],])
363	else:
364	break
365	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
366	if len(Lists['B-atom']):
367	value = 109.54
368	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
369	if dlg.ShowModal() == wx.ID_OK:
370	value = dlg.GetValue()
371	dlg.Destroy()
372
373	Factor = angleRestData['Range']
374	indices = (-2,-1,0,1,2)
375	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
376	VectA = []
377	for Oid,Otype,Ocoord in Lists['B-atom']:
378	IndBlist = []
379	VectB = []
380	for Tid,Ttype,Tcoord in targAtoms:
381	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
382	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
383	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
384	for Txyz,Top,Tunit,Spn in result:
385	Dx = (Txyz-Ocoord)+Units
386	dx = np.inner(Amat,Dx)
387	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
388	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
389	if np.any(IndB):
390	for indb in IndB:
391	for i in range(len(indb)):
392	if str(dx.T[indb][i]) not in IndBlist:
393	IndBlist.append(str(dx.T[indb][i]))
394	unit = Units[indb][i]+Tunit
395	if np.any(unit):
396	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
397	else:
398	Topstr = str(Top)
399	Dist = ma.getdata(dist[indb])[i]
400	if (Dist-AsumR) <= 0.:
401	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
402	VectA.append(VectB)
403	for Vects in VectA:
404	for i,vecta in enumerate(Vects):
405	for vectb in Vects[:i]:
406	if vecta[3] in Lists['A-atom']:
407	ids = [vecta[4],vecta[0],vectb[4]]
408	ops = [vecta[5],vecta[1],vectb[5]]
409	angle = [ids,ops,value,1.0]
410	if angle not in angleRestData['Angles']:
411	angleRestData['Angles'].append(angle)
412	UpdateAngleRestr(angleRestData)
413
414	def AddAAAngleRestraint(angleRestData):
415	macro = getMacroFile('angle')
416	if not macro:
417	return
418	Chains = makeChains(Names,Ids)
419	macStr = macro.readline()
420	while macStr:
421	items = macStr.split()
422	if 'F' in items[0]:
423	restrData['Angle']['wtFactor'] = float(items[1])
424	elif 'S' in items[0]:
425	Res = items[1]
426	Value = float(items[2])
427	Esd = float(items[3])
428	Atms = items[4:7]
429	pAtms = ['','','']
430	for i,atm in enumerate(Atms):
431	if '+' in atm:
432	pAtms[i] = atm.strip('+')
433	ids = [0,0,0]
434	chains = list(Chains.keys())
435	chains.sort()
436	for chain in chains:
437	residues = list(Chains[chain].keys())
438	residues.sort()
439	for residue in residues:
440	for ires in [0,1]:
441	if Res != '*': #works with disordered res
442	for res,name,Id in Chains[chain][residue][ires]:
443	if Res == res:
444	try:
445	ipos = Atms.index(name[:3].strip())
446	ids[ipos] = Id
447	except ValueError:
448	continue
449	else:
450	try:
451	for res,name,Id in Chains[chain][residue][ires]:
452	try:
453	ipos = Atms.index(name[:3].strip())
454	ids[ipos] = Id
455	except ValueError:
456	continue
457	for res,name,Id in Chains[chain][residue+1][ires]:
458	try:
459	ipos = pAtms.index(name[:3].strip())
460	ids[ipos] = Id
461	except ValueError:
462	continue
463	except KeyError:
464	continue
465	if all(ids):
466	angle = [list(ids),['1','1','1'],Value,Esd]
467	if angle not in angleRestData['Angles']:
468	angleRestData['Angles'].append(angle)
469	ids = [0,0,0]
470	macStr = macro.readline()
471	macro.close()
472	print(' Found %d angle restraints'%len(angleRestData['Angles']))
473	UpdateAngleRestr(angleRestData)
474
475	def AddPlaneRestraint(restrData):
476	ids = []
477	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
478	'Select 4+ atoms',Names[iBeg:])
479	if dlg.ShowModal() == wx.ID_OK:
480	sel = dlg.GetSelections()
481	if len(sel) > 3:
482	for x in sel:
483	ids.append(Ids[x+iBeg])
484	ops = ['1' for i in range(len(sel))]
485	plane = [ids,ops,0.0,0.01]
486	if plane not in restrData['Planes']:
487	restrData['Planes'].append(plane)
488	else:
489	print ('** ERROR - not enough atoms for a plane restraint - try again **')
490	UpdatePlaneRestr(restrData)
491
492	def AddAAPlaneRestraint(planeRestData):
493	macro = getMacroFile('plane')
494	if not macro:
495	return
496	Chains = makeChains(Names,Ids)
497	macStr = macro.readline()
498	while macStr:
499	items = macStr.split()
500	if 'F' in items[0]:
501	restrData['Plane']['wtFactor'] = float(items[1])
502	elif 'S' in items[0]:
503	Res = items[1]
504	Esd = float(items[2])
505	Atms = items[3:]
506	pAtms = ['' for i in Atms]
507	for i,atm in enumerate(Atms):
508	if '+' in atm:
509	pAtms[i] = atm.strip('+')
510	ids = [0,]*len(Atms)
511	ops = ['1' for i in range(len(Atms))]
512	chains = list(Chains.keys())
513	chains.sort()
514	for chain in chains:
515	residues = list(Chains[chain].keys())
516	residues.sort()
517	for residue in residues:
518	for ires in [0,1]:
519	if residue == residues[-1] and Res == '*':
520	continue
521	if Res != '*': #works with disordered res
522	for res,name,Id in Chains[chain][residue][ires]:
523	if Res == res:
524	try:
525	ipos = Atms.index(name[:3].strip())
526	ids[ipos] = Id
527	except ValueError:
528	continue
529	else:
530	try:
531	for res,name,Id in Chains[chain][residue][ires]:
532	try:
533	ipos = Atms.index(name[:3].strip())
534	ids[ipos] = Id
535	except ValueError:
536	continue
537	for res,name,Id in Chains[chain][residue+1][ires]:
538	try:
539	ipos = pAtms.index(name[:3].strip())
540	ids[ipos] = Id
541	except ValueError:
542	continue
543	except KeyError:
544	continue
545	if all(ids):
546	plane = [list(ids),ops,0.0,Esd]
547	if plane not in planeRestData['Planes']:
548	planeRestData['Planes'].append(plane)
549	ids = [0,]*len(Atms)
550	macStr = macro.readline()
551	macro.close()
552	print(' Found %d plane restraints'%len(planeRestData['Planes']))
553	UpdatePlaneRestr(planeRestData)
554
555	def AddAAChiralRestraint(chiralRestData):
556	macro = getMacroFile('chiral')
557	if not macro:
558	return
559	Chains = makeChains(Names,Ids)
560	macStr = macro.readline()
561	while macStr:
562	items = macStr.split()
563	if 'F' in items[0]:
564	restrData['Chiral']['wtFactor'] = float(items[1])
565	elif 'S' in items[0]:
566	Res = items[1]
567	Value = float(items[2])
568	Esd = float(items[3])
569	Atms = items[4:8]
570	ids = [0,0,0,0]
571	chains = list(Chains.keys())
572	chains.sort()
573	for chain in chains:
574	residues = list(Chains[chain].keys())
575	residues.sort()
576	for residue in residues:
577	for ires in [0,1]:
578	if residue == residues[-1] and Res == '*':
579	continue
580	if Res != '*': #works with disordered res
581	for res,name,Id in Chains[chain][residue][ires]:
582	if Res == res:
583	try:
584	ipos = Atms.index(name[:3].strip())
585	ids[ipos] = Id
586	except ValueError:
587	continue
588	else:
589	try:
590	for res,name,Id in Chains[chain][residue][ires]:
591	try:
592	ipos = Atms.index(name[:3].strip())
593	ids[ipos] = Id
594	except ValueError:
595	continue
596	except KeyError:
597	continue
598	if all(ids):
599	chiral = [list(ids),['1','1','1','1'],Value,Esd]
600	if chiral not in chiralRestData['Volumes']:
601	chiralRestData['Volumes'].append(chiral)
602	ids = [0,0,0,0]
603	macStr = macro.readline()
604	macro.close()
605	print(' Found %d chiral volumes restraints'%len(chiralRestData['Volumes']))
606	UpdateChiralRestr(chiralRestData)
607
608	def AddAATorsionRestraint(torsionRestData):
609	macro = getMacroFile('torsion')
610	if not macro:
611	return
612	Chains = makeChains(Names,Ids)
613	macStr = macro.readline()[:-1]
614	while macStr:
615	items = macStr.split()
616	if 'F' in items[0]:
617	restrData['Torsion']['wtFactor'] = float(items[1])
618	elif 'A' in items[0]:
619	name = items[10]
620	coeff = np.zeros(9)
621	for i,item in enumerate(items[1:10]):
622	coeff[i] = float(item)
623	torsionRestData['Coeff'][name] = coeff
624	elif 'S' in items[0]:
625	Name = items[1]
626	Res = items[2]
627	Esd = float(items[3])
628	Atms = items[4:8]
629	pAtms = ['','','','']
630	for i,atm in enumerate(Atms):
631	if '+' in atm:
632	pAtms[i] = atm.strip('+')
633	ids = [0,0,0,0]
634	chains = list(Chains.keys())
635	chains.sort()
636	for chain in chains:
637	residues = list(Chains[chain].keys())
638	residues.sort()
639	for residue in residues:
640	for ires in [0,1]:
641	if residue == residues[-1] and Res == '*':
642	continue
643	if Res != '*': #works with disordered res
644	for res,name,Id in Chains[chain][residue][ires]:
645	if Res == res:
646	try:
647	ipos = Atms.index(name[:3].strip())
648	ids[ipos] = Id
649	except ValueError:
650	continue
651	else:
652	try:
653	for res,name,Id in Chains[chain][residue][ires]:
654	try:
655	ipos = Atms.index(name[:3].strip())
656	ids[ipos] = Id
657	except ValueError:
658	continue
659	for res,name,Id in Chains[chain][residue+1][ires]:
660	try:
661	ipos = pAtms.index(name[:3].strip())
662	ids[ipos] = Id
663	except ValueError:
664	continue
665	except KeyError:
666	continue
667	if all(ids):
668	torsion = [list(ids),['1','1','1','1'],Name,Esd]
669	if torsion not in torsionRestData['Torsions']:
670	torsionRestData['Torsions'].append(torsion)
671	ids = [0,0,0,0]
672	macStr = macro.readline()
673	macro.close()
674	print(' Found %d torsion restraints'%len(torsionRestData['Torsions']))
675	UpdateTorsionRestr(torsionRestData)
676
677	def AddAARamaRestraint(ramaRestData):
678	macro = getMacroFile('Ramachandran')
679	if not macro:
680	return
681	Chains = makeChains(Names,Ids)
682	macStr = macro.readline()
683	while macStr:
684	items = macStr.split()
685	if 'F' in items[0]:
686	restrData['Rama']['wtFactor'] = float(items[1])
687	elif 'A' in items[0]:
688	nTerms = int(items[1])
689	name = items[2]
690	coeff = np.zeros((nTerms,6))
691	for i in range(nTerms):
692	macStr = macro.readline()
693	items = macStr.split()
694	for j,val in enumerate(items):
695	coeff[i][j] = float(val)
696	ramaRestData['Coeff'][name] = coeff
697	elif 'S' in items[0]:
698	Name = items[1]
699	Res = items[2]
700	Esd = float(items[3])
701	Atms = items[4:9]
702	mAtms = ['','','','','']
703	pAtms = ['','','','','']
704	for i,atm in enumerate(Atms):
705	if '+' in atm:
706	pAtms[i] = atm.strip('+')
707	elif '-' in atm:
708	mAtms[i] = atm.strip('-')
709	ids = [0,0,0,0,0]
710	chains = list(Chains.keys())
711	chains.sort()
712	for chain in chains:
713	residues = list(Chains[chain].keys())
714	residues.sort()
715	if not (any(mAtms) or any(pAtms)):
716	for residue in residues:
717	for ires in [0,1]:
718	for res,name,Id in Chains[chain][residue][ires]:
719	if Res == res:
720	try:
721	ipos = Atms.index(name[:3].strip())
722	ids[ipos] = Id
723	except ValueError:
724	continue
725	if all(ids):
726	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
727	if rama not in ramaRestData['Ramas']:
728	ramaRestData['Ramas'].append(rama)
729	ids = [0,0,0,0,0]
730	else:
731	for ires,residue in enumerate(residues[1:-1]):
732	for jres in [0,1]:
733	try:
734	for res,name,Id in Chains[chain][residue-1][jres]:
735	try:
736	ipos = mAtms.index(name[:3].strip())
737	ids[ipos] = Id
738	except ValueError:
739	continue
740	for res,name,Id in Chains[chain][residue+1][jres]:
741	try:
742	ipos = pAtms.index(name[:3].strip())
743	ids[ipos] = Id
744	except ValueError:
745	continue
746	for res,name,Id in Chains[chain][residue][jres]:
747	if Res == res:
748	try:
749	ipos = Atms.index(name[:3].strip())
750	ids[ipos] = Id
751	except ValueError:
752	continue
753	if all(ids):
754	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
755	if rama not in ramaRestData['Ramas']:
756	ramaRestData['Ramas'].append(rama)
757	ids = [0,0,0,0,0]
758	except KeyError:
759	continue
760	macStr = macro.readline()
761	macro.close()
762	print(' Found %d Ramachandran restraints'%len(ramaRestData['Ramas']))
763	UpdateRamaRestr(ramaRestData)
764
765	def AddChemCompRestraint(chemcompRestData):
766	ids = []
767	factors = []
768	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
769	'Select atoms',Names)
770	if dlg.ShowModal() == wx.ID_OK:
771	sel = dlg.GetSelections()
772	for x in sel:
773	if 'all' in Names[x]:
774	allType = Types[x]
775	for name,Type,Id in zip(Names,Types,Ids):
776	if Type == allType and 'all' not in name:
777	ids.append(Id)
778	factors.append(1.0)
779	else:
780	ids.append(Ids[x])
781	factors.append(1.0)
782	dlg.Destroy()
783	if len(ids) > 0:
784	value = 1.0
785	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
786	if dlg.ShowModal() == wx.ID_OK:
787	value = dlg.GetValue()
788	comp = [ids,factors,value,0.01]
789	if comp not in chemcompRestData['Sites']:
790	chemcompRestData['Sites'].append(comp)
791	UpdateChemcompRestr(chemcompRestData)
792	else:
793	print ('** ERROR - not enough atoms for a composition restraint - try again **')
794
795	def AddTextureRestraint(textureRestData):
796	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
797	if dlg.ShowModal() == wx.ID_OK:
798	text = dlg.GetValue()
799	vals = text.split()
800	try:
801	hkl = [int(vals[i]) for i in range(3)]
802	texture = [hkl,24,0.01,False,1.0]
803	if texture not in textureRestData['HKLs']:
804	textureRestData['HKLs'].append(texture)
805	UpdateTextureRestr(textureRestData)
806	except (ValueError,IndexError):
807	print ('** ERROR - bad input of h k l - try again **')
808	dlg.Destroy()
809
810	def WtBox(wind,restData):
811	if 'Range' not in restData: restData['Range'] = 1.1 #patch
812
813	def OnUseData(event):
814	Obj = event.GetEventObject()
815	restData['Use'] = Obj.GetValue()
816
817	wtBox = wx.BoxSizer(wx.HORIZONTAL)
818	wtBox.Add(wx.StaticText(wind,-1,'Phase '+phaseName+' Restraint weight factor: '),0,WACV)
819	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
820	wtBox.Add(wtfactor,0,WACV)
821	useData = wx.CheckBox(wind,-1,label=' Use?')
822	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
823	useData.SetValue(restData['Use'])
824	wtBox.Add(useData,0,WACV)
825	if 'Bonds' in restData or 'Angles' in restData:
826	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,WACV)
827	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
828	wtBox.Add(sRange,0,WACV)
829	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,WACV)
830	return wtBox
831
832	def OnRowSelect(event):
833	r,c = event.GetRow(),event.GetCol()
834	Obj = event.GetEventObject()
835	if r < 0 and c < 0:
836	if Obj.IsSelection():
837	Obj.ClearSelection()
838	else:
839	for row in range(Obj.GetNumberRows()):
840	Obj.SelectRow(row,True)
841	elif c < 0: #only row clicks
842	if event.ControlDown():
843	if r in Obj.GetSelectedRows():
844	Obj.DeselectRow(r)
845	else:
846	Obj.SelectRow(r,True)
847	elif event.ShiftDown():
848	indxs = Obj.GetSelectedRows()
849	Obj.ClearSelection()
850	ibeg = 0
851	if indxs:
852	ibeg = indxs[-1]
853	for row in range(ibeg,r+1):
854	Obj.SelectRow(row,True)
855	else:
856	Obj.ClearSelection()
857	Obj.SelectRow(r,True)
858
859
860	def UpdateBondRestr(bondRestData):
861
862	def OnCellChange(event):
863	r,c = event.GetRow(),event.GetCol()
864	try:
865	new = float(bondTable.GetValue(r,c))
866	if new <= 0.:
867	raise ValueError
868	bondRestData['Bonds'][r][c] = new
869	except ValueError:
870	pass
871	wx.CallAfter(UpdateBondRestr,bondRestData)
872
873	def OnChangeValue(event):
874	rows = GetSelectedRows(Bonds)
875	if not rows:
876	return
877	Bonds.ClearSelection()
878	val = bondList[rows[0]][2]
879	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
880	if dlg.ShowModal() == wx.ID_OK:
881	parm = dlg.GetValue()
882	for r in rows:
883	bondRestData['Bonds'][r][2] = parm
884	dlg.Destroy()
885	UpdateBondRestr(bondRestData)
886
887	def OnChangeEsd(event):
888	rows = GetSelectedRows(Bonds)
889	if not rows:
890	return
891	Bonds.ClearSelection()
892	val = bondList[rows[0]][3]
893	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
894	if dlg.ShowModal() == wx.ID_OK:
895	parm = dlg.GetValue()
896	for r in rows:
897	bondRestData['Bonds'][r][3] = parm
898	dlg.Destroy()
899	UpdateBondRestr(bondRestData)
900
901	def OnDeleteRestraint(event):
902	rows = GetSelectedRows(Bonds)
903	if not rows:
904	return
905	Bonds.ClearSelection()
906	rows.sort()
907	rows.reverse()
908	for row in rows:
909	bondList.remove(bondList[row])
910	UpdateBondRestr(bondRestData)
911
912	if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True)
913	mainSizer = wx.BoxSizer(wx.VERTICAL)
914	mainSizer.Add((5,5),0)
915	mainSizer.Add(WtBox(BondRestr,bondRestData),0,WACV)
916
917	bondList = bondRestData['Bonds']
918	if len(bondList) and len(bondList[0]) == 6: #patch
919	bondList = bondRestData['Bonds'] = []
920	if len(bondList):
921	table = []
922	rowLabels = []
923	bad = []
924	chisq = 0.
925	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
926	if 'macro' in General['Type']:
927	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
928	for i,[indx,ops,obs,esd] in enumerate(bondList):
929	try:
930	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
931	name = ''
932	for atom in atoms:
933	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
934	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
935	calc = G2mth.getRestDist(XYZ,Amat)
936	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
937	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
938	rowLabels.append(str(i))
939	except KeyError:
940	print ('** WARNING - missing atom - restraint deleted **')
941	bad.append(i)
942	else:
943	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
944	for i,[indx,ops,obs,esd] in enumerate(bondList):
945	try:
946	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
947	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
948	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
949	calc = G2mth.getRestDist(XYZ,Amat)
950	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
951	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
952	rowLabels.append(str(i))
953	except KeyError:
954	print ('** WARNING - missing atom - restraint deleted **')
955	bad.append(i)
956	if len(bad):
957	bad.reverse()
958	for ibad in bad:
959	del bondList[ibad]
960	if len(bondList):
961	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
962	Bonds = G2G.GSGrid(BondRestr)
963	Bonds.SetTable(bondTable, True)
964	Bonds.AutoSizeColumns(False)
965	for r in range(len(bondList)):
966	for c in [0,1,4]:
967	Bonds.SetReadOnly(r,c,True)
968	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
969	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
970	if 'phoenix' in wx.version():
971	Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
972	else:
973	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
974	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
975	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
976	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
977	mainSizer.Add(wx.StaticText(BondRestr,-1,
978	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
979	%(chisq,chisq/len(bondList))),0,WACV)
980	Bonds.SetScrollRate(10,10)
981	Bonds.SetMinSize((-1,300))
982	mainSizer.Add(Bonds,1,wx.EXPAND,1)
983	else:
984	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
985	else:
986	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
987
988	wx.CallAfter(G2phsGUI.SetPhaseWindow,BondRestr,mainSizer,Scroll=0)
989
990	def UpdateAngleRestr(angleRestData):
991
992	def OnCellChange(event):
993	r,c = event.GetRow(),event.GetCol()
994	try:
995	new = float(angleTable.GetValue(r,c))
996	if new <= 0. or new > 180.:
997	raise ValueError
998	angleRestData['Angles'][r][c] = new
999	except ValueError:
1000	pass
1001	wx.CallAfter(UpdateAngleRestr,angleRestData)
1002
1003	def OnChangeValue(event):
1004	rows = GetSelectedRows(Angles)
1005	if not rows:
1006	return
1007	Angles.ClearSelection()
1008	val = angleList[rows[0]][2]
1009	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
1010	if dlg.ShowModal() == wx.ID_OK:
1011	parm = dlg.GetValue()
1012	for r in rows:
1013	angleRestData['Angles'][r][2] = parm
1014	dlg.Destroy()
1015	UpdateAngleRestr(angleRestData)
1016
1017	def OnChangeEsd(event):
1018	rows = GetSelectedRows(Angles)
1019	if not rows:
1020	return
1021	Angles.ClearSelection()
1022	val = angleList[rows[0]][3]
1023	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
1024	if dlg.ShowModal() == wx.ID_OK:
1025	parm = dlg.GetValue()
1026	for r in rows:
1027	angleRestData['Angles'][r][3] = parm
1028	dlg.Destroy()
1029	UpdateAngleRestr(angleRestData)
1030
1031	def OnDeleteRestraint(event):
1032	rows = GetSelectedRows(Angles)
1033	if not rows:
1034	return
1035	rows.sort()
1036	rows.reverse()
1037	for row in rows:
1038	angleList.remove(angleList[row])
1039	UpdateAngleRestr(angleRestData)
1040
1041	if AngleRestr.GetSizer():
1042	AngleRestr.GetSizer().Clear(True)
1043	mainSizer = wx.BoxSizer(wx.VERTICAL)
1044	mainSizer.Add((5,5),0)
1045	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,WACV)
1046
1047	angleList = angleRestData['Angles']
1048	if len(angleList):
1049	table = []
1050	rowLabels = []
1051	bad = []
1052	chisq = 0.
1053	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1054	if 'macro' in General['Type']:
1055	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1056	for i,[indx,ops,obs,esd] in enumerate(angleList):
1057	try:
1058	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1059	name = ''
1060	for atom in atoms:
1061	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1062	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1063	calc = G2mth.getRestAngle(XYZ,Amat)
1064	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1065	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1066	rowLabels.append(str(i))
1067	except KeyError:
1068	print ('** WARNING - missing atom - restraint deleted **')
1069	bad.append(i)
1070	else:
1071	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1072	for i,[indx,ops,obs,esd] in enumerate(angleList):
1073	try:
1074	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1075	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1076	'+('+ops[2]+')'
1077	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1078	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1079	calc = G2mth.getRestAngle(XYZ,Amat)
1080	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1081	table.append([name,calc,obs,esd,(obs-calc)/esd])
1082	rowLabels.append(str(i))
1083	except KeyError:
1084	print ('** WARNING - missing atom - restraint deleted **')
1085	bad.append(i)
1086	if len(bad):
1087	bad.reverse()
1088	for ibad in bad:
1089	del angleList[ibad]
1090	if len(angleList):
1091	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1092	Angles = G2G.GSGrid(AngleRestr)
1093	Angles.SetTable(angleTable, True)
1094	Angles.AutoSizeColumns(False)
1095	for r in range(len(angleList)):
1096	for c in [0,1,4]:
1097	Angles.SetReadOnly(r,c,True)
1098	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1099	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1100	if 'phoenix' in wx.version():
1101	Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1102	else:
1103	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1104	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1105	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1106	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1107	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1108	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1109	%(chisq,chisq/len(angleList))),0,WACV)
1110	Angles.SetScrollRate(10,10)
1111	Angles.SetMinSize((-1,300))
1112	mainSizer.Add(Angles,1,wx.EXPAND,1)
1113	else:
1114	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1115	else:
1116	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1117	wx.CallAfter(G2phsGUI.SetPhaseWindow,AngleRestr,mainSizer,Scroll=0)
1118
1119	def UpdatePlaneRestr(planeRestData):
1120
1121	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1122	for item in items:
1123	if item.GetLabel() in ['Change value']:
1124	item.Enable(False)
1125
1126	def OnCellChange(event):
1127	r,c = event.GetRow(),event.GetCol()
1128	try:
1129	new = float(planeTable.GetValue(r,c))
1130	if new <= 0.:
1131	raise ValueError
1132	planeRestData['Planes'][r][c] = new
1133	except ValueError:
1134	pass
1135	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1136
1137	def OnChangeEsd(event):
1138	rows = GetSelectedRows(Planes)
1139	if not rows:
1140	return
1141	Planes.ClearSelection()
1142	val = planeList[rows[0]][3]
1143	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1144	if dlg.ShowModal() == wx.ID_OK:
1145	parm = dlg.GetValue()
1146	for r in rows:
1147	planeRestData['Planes'][r][3] = parm
1148	dlg.Destroy()
1149	UpdatePlaneRestr(planeRestData)
1150
1151	def OnDeleteRestraint(event):
1152	rows = GetSelectedRows(Planes)
1153	if not rows:
1154	return
1155	rows.sort()
1156	rows.reverse()
1157	for row in rows:
1158	planeList.remove(planeList[row])
1159	UpdatePlaneRestr(planeRestData)
1160
1161	if PlaneRestr.GetSizer():
1162	PlaneRestr.GetSizer().Clear(True)
1163	mainSizer = wx.BoxSizer(wx.VERTICAL)
1164	mainSizer.Add((5,5),0)
1165	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,WACV)
1166
1167	planeList = planeRestData['Planes']
1168	if len(planeList):
1169	table = []
1170	rowLabels = []
1171	bad = []
1172	chisq = 0.
1173	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1174	if 'macro' in General['Type']:
1175	colLabels = ['(res) atom','calc','target','esd']
1176	for i,[indx,ops,obs,esd] in enumerate(planeList):
1177	try:
1178	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1179	name = ''
1180	for a,atom in enumerate(atoms):
1181	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1182	if (a+1)%3 == 0:
1183	name += '\n'
1184	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1185	calc = G2mth.getRestPlane(XYZ,Amat)
1186	chisq += planeRestData['wtFactor']((calc)/esd)*2
1187	table.append([name[:-3],calc,obs,esd])
1188	rowLabels.append(str(i))
1189	except KeyError:
1190	print ('** WARNING - missing atom - restraint deleted **')
1191	bad.append(i)
1192	else:
1193	colLabels = ['atom+SymOp','calc','target','esd']
1194	for i,[indx,ops,obs,esd] in enumerate(planeList):
1195	try:
1196	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1197	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1198	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1199	calc = G2mth.getRestPlane(XYZ,Amat)
1200	chisq += planeRestData['wtFactor']((calc)/esd)*2
1201	name = ''
1202	for a,atom in enumerate(atoms):
1203	name += atom+'+ ('+ops[a]+'),'
1204	if (a+1)%3 == 0:
1205	name += '\n'
1206	table.append([name[:-1],calc,obs,esd])
1207	rowLabels.append(str(i))
1208	except KeyError:
1209	print ('** WARNING - missing atom - restraint deleted **')
1210	bad.append(i)
1211	if len(bad):
1212	bad.reverse()
1213	for ibad in bad:
1214	del planeList[ibad]
1215	if len(planeList):
1216	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1217	Planes = G2G.GSGrid(PlaneRestr)
1218	Planes.SetTable(planeTable, True)
1219	Planes.AutoSizeColumns(False)
1220	Planes.AutoSizeRows(False)
1221	for r in range(len(planeList)):
1222	for c in range(3):
1223	Planes.SetReadOnly(r,c,True)
1224	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1225	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1226	if 'phoenix' in wx.version():
1227	Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1228	else:
1229	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1230	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1231	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1232	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1233	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1234	%(chisq,chisq/len(planeList))),0,WACV)
1235	Planes.SetScrollRate(10,10)
1236	Planes.SetMinSize((-1,300))
1237	mainSizer.Add(Planes,1,wx.EXPAND,1)
1238	else:
1239	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1240	else:
1241	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1242
1243	G2phsGUI.SetPhaseWindow(PlaneRestr,mainSizer,Scroll=0)
1244
1245	def UpdateChiralRestr(chiralRestData):
1246
1247	def OnCellChange(event):
1248	r,c = event.GetRow(),event.GetCol()
1249	try:
1250	new = float(volumeTable.GetValue(r,c))
1251	if new <= 0.:
1252	raise ValueError
1253	chiralRestData['Volumes'][r][c] = new
1254	except ValueError:
1255	pass
1256	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1257
1258	def OnDeleteRestraint(event):
1259	rows = GetSelectedRows(Volumes)
1260	if not rows:
1261	return
1262	rows.sort()
1263	rows.reverse()
1264	for row in rows:
1265	volumeList.remove(volumeList[row])
1266	UpdateChiralRestr(chiralRestData)
1267
1268	def OnChangeValue(event):
1269	rows = GetSelectedRows(Volumes)
1270	if not rows:
1271	return
1272	Volumes.ClearSelection()
1273	val = volumeList[rows[0]][2]
1274	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1275	if dlg.ShowModal() == wx.ID_OK:
1276	parm = dlg.GetValue()
1277	for r in rows:
1278	chiralRestData['Volumes'][r][2] = parm
1279	dlg.Destroy()
1280	UpdateChiralRestr(chiralRestData)
1281
1282	def OnChangeEsd(event):
1283	rows = GetSelectedRows(Volumes)
1284	if not rows:
1285	return
1286	Volumes.ClearSelection()
1287	val = volumeList[rows[0]][3]
1288	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1289	if dlg.ShowModal() == wx.ID_OK:
1290	parm = dlg.GetValue()
1291	for r in rows:
1292	chiralRestData['Volumes'][r][3] = parm
1293	dlg.Destroy()
1294	UpdateChiralRestr(chiralRestData)
1295
1296	if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True)
1297	mainSizer = wx.BoxSizer(wx.VERTICAL)
1298	mainSizer.Add((5,5),0)
1299	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,WACV)
1300
1301	volumeList = chiralRestData['Volumes']
1302	if len(volumeList):
1303	table = []
1304	rowLabels = []
1305	bad = []
1306	chisq = 0.
1307	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1308	if 'macro' in General['Type']:
1309	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1310	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1311	try:
1312	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1313	name = ''
1314	for atom in atoms:
1315	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1316	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1317	calc = G2mth.getRestChiral(XYZ,Amat)
1318	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1319	table.append([name,calc,obs,esd,(obs-calc)/esd])
1320	rowLabels.append(str(i))
1321	except KeyError:
1322	print ('** WARNING - missing atom - restraint deleted **')
1323	bad.append(i)
1324	else:
1325	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1326	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1327	try:
1328	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1329	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1330	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1331	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1332	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1333	calc = G2mth.getRestChiral(XYZ,Amat)
1334	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1335	table.append([name,calc,obs,esd,(obs-calc)/esd])
1336	rowLabels.append(str(i))
1337	except KeyError:
1338	print ('** WARNING - missing atom - restraint deleted **')
1339	bad.append(i)
1340	if len(bad):
1341	bad.reverse()
1342	for ibad in bad:
1343	del volumeList[ibad]
1344	if len(volumeList):
1345	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1346	Volumes = G2G.GSGrid(ChiralRestr)
1347	Volumes.SetTable(volumeTable, True)
1348	Volumes.AutoSizeColumns(False)
1349	for r in range(len(volumeList)):
1350	for c in [0,1,4]:
1351	Volumes.SetReadOnly(r,c,True)
1352	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1353	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1354	if 'phoenix' in wx.version():
1355	Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1356	else:
1357	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1358	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1359	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1360	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1361	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1362	%(chisq,chisq/len(volumeList))),0,WACV)
1363	Volumes.SetScrollRate(10,10)
1364	Volumes.SetMinSize((-1,300))
1365	mainSizer.Add(Volumes,1,wx.EXPAND,1)
1366	else:
1367	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1368	else:
1369	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1370
1371	G2phsGUI.SetPhaseWindow(ChiralRestr,mainSizer,Scroll=0)
1372
1373	def UpdateTorsionRestr(torsionRestData):
1374
1375	def OnCellChange(event):
1376	r,c = event.GetRow(),event.GetCol()
1377	try:
1378	new = float(torsionTable.GetValue(r,c))
1379	if new <= 0. or new > 5.:
1380	raise ValueError
1381	torsionRestData['Torsions'][r][3] = new #only esd is editable
1382	except ValueError:
1383	pass
1384	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1385
1386	def OnDeleteRestraint(event):
1387	rows = GetSelectedRows(TorsionRestr.Torsions)
1388	if not rows:
1389	return
1390	rows.sort()
1391	rows.reverse()
1392	for row in rows:
1393	torsionList.remove(torsionList[row])
1394	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1395
1396	def OnChangeEsd(event):
1397	rows = GetSelectedRows(TorsionRestr.Torsions)
1398	if not rows:
1399	return
1400	TorsionRestr.Torsions.ClearSelection()
1401	val = torsionList[rows[0]][4]
1402	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1403	if dlg.ShowModal() == wx.ID_OK:
1404	parm = dlg.GetValue()
1405	for r in rows:
1406	torsionRestData['Torsions'][r][4] = parm
1407	dlg.Destroy()
1408	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1409
1410	def coeffSizer():
1411	table = []
1412	rowLabels = []
1413	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1414	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1415	for item in coeffDict:
1416	rowLabels.append(item)
1417	table.append(coeffDict[item])
1418	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1419	Coeff = G2G.GSGrid(TorsionRestr)
1420	Coeff.SetScrollRate(0,10)
1421	Coeff.SetTable(coeffTable, True)
1422	Coeff.AutoSizeColumns(False)
1423	for r in range(len(coeffDict)):
1424	for c in range(9):
1425	Coeff.SetReadOnly(r,c,True)
1426	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1427	Coeff.SetMaxSize((-1,200))
1428	return Coeff
1429
1430	if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True)
1431	mainSizer = wx.BoxSizer(wx.VERTICAL)
1432	mainSizer.Add((5,5),0)
1433	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,WACV)
1434
1435	coeffDict = torsionRestData['Coeff']
1436	torsionList = torsionRestData['Torsions']
1437	if len(coeffDict):
1438	mainSizer.Add((5,5))
1439	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,WACV)
1440	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1441
1442	if len(torsionList):
1443	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion restraints:'),0,WACV)
1444	table = []
1445	rowLabels = []
1446	bad = []
1447	chisq = 0.
1448	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1449	if 'macro' in General['Type']:
1450	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1451	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1452	try:
1453	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1454	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1455	for atom in atoms:
1456	name += ' '+atom[3]
1457	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1458	tor = G2mth.getRestTorsion(XYZ,Amat)
1459	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1460	chisq += torsionRestData['wtFactor'](restr/esd)*2
1461	table.append([name,cofName,tor,calc,restr,esd])
1462	rowLabels.append(str(i))
1463	except KeyError:
1464	print ('** WARNING - missing atom - restraint deleted **')
1465	bad.append(i)
1466	if len(bad):
1467	bad.reverse()
1468	for ibad in bad:
1469	del torsionList[ibad]
1470	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1471	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1472	TorsionRestr.Torsions.SetTable(torsionTable, True)
1473	TorsionRestr.Torsions.AutoSizeColumns(False)
1474	for r in range(len(torsionList)):
1475	for c in range(5):
1476	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1477	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1478	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1479	if 'phoenix' in wx.version():
1480	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1481	else:
1482	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1483	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1484	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1485	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1486	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1487	%(chisq,chisq/len(torsionList))),0,WACV)
1488	TorsionRestr.Torsions.SetScrollRate(10,10)
1489	TorsionRestr.Torsions.SetMinSize((-1,300))
1490	mainSizer.Add(TorsionRestr.Torsions,1,wx.EXPAND,1)
1491
1492	else:
1493	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1494
1495	G2phsGUI.SetPhaseWindow(TorsionRestr,mainSizer,Scroll=0)
1496
1497	def UpdateRamaRestr(ramaRestData):
1498
1499	def OnCellChange(event):
1500	r,c = event.GetRow(),event.GetCol()
1501	try:
1502	new = float(ramaTable.GetValue(r,c))
1503	if new <= 0. or new > 5.:
1504	raise ValueError
1505	ramaRestData['Ramas'][r][4] = new #only esd is editable
1506	except ValueError:
1507	pass
1508	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1509
1510	def OnDeleteRestraint(event):
1511	rows = GetSelectedRows(RamaRestr.Ramas)
1512	if not rows:
1513	return
1514	rows.sort()
1515	rows.reverse()
1516	for row in rows:
1517	ramaList.remove(ramaList[row])
1518	UpdateRamaRestr(ramaRestData)
1519
1520	def OnChangeEsd(event):
1521	rows = GetSelectedRows(RamaRestr.Ramas)
1522	if not rows:
1523	return
1524	RamaRestr.Ramas.ClearSelection()
1525	val = ramaList[rows[0]][4]
1526	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1527	if dlg.ShowModal() == wx.ID_OK:
1528	parm = dlg.GetValue()
1529	for r in rows:
1530	ramaRestData['Ramas'][r][4] = parm
1531	dlg.Destroy()
1532	UpdateRamaRestr(ramaRestData)
1533
1534	def coeffSizer():
1535	table = []
1536	rowLabels = []
1537	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1538	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1539	for item in coeffDict:
1540	for i,term in enumerate(coeffDict[item]):
1541	rowLabels.append(item+' term:'+str(i))
1542	table.append(term)
1543	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1544	Coeff = G2G.GSGrid(RamaRestr)
1545	Coeff.SetScrollRate(0,10)
1546	Coeff.SetTable(coeffTable, True)
1547	Coeff.AutoSizeColumns(False)
1548	for r in range(Coeff.GetNumberRows()):
1549	for c in range(6):
1550	Coeff.SetReadOnly(r,c,True)
1551	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1552	Coeff.SetMaxSize((-1,200))
1553	return Coeff
1554
1555	if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True)
1556	mainSizer = wx.BoxSizer(wx.VERTICAL)
1557	mainSizer.Add((5,5),0)
1558	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,WACV)
1559	ramaList = ramaRestData['Ramas']
1560	coeffDict = ramaRestData['Coeff']
1561	if len(coeffDict):
1562	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,WACV)
1563	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1564
1565	if len(ramaList):
1566	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,WACV)
1567	table = []
1568	rowLabels = []
1569	bad = []
1570	chisq = 0.
1571	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1572	if 'macro' in General['Type']:
1573	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1574	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1575	try:
1576	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1577	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1578	for atom in atoms:
1579	name += ' '+atom[3]
1580	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1581	phi,psi = G2mth.getRestRama(XYZ,Amat)
1582	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1583	chisq += ramaRestData['wtFactor'](restr/esd)*2
1584	table.append([name,cofName,phi,psi,calc,restr,esd])
1585	rowLabels.append(str(i))
1586	except KeyError:
1587	print ('** WARNING - missing atom - restraint deleted **')
1588	bad.append(i)
1589	if len(bad):
1590	bad.reverse()
1591	for ibad in bad:
1592	del ramaList[ibad]
1593	if len(ramaList):
1594	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1595	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1596	RamaRestr.Ramas.SetTable(ramaTable, True)
1597	RamaRestr.Ramas.AutoSizeColumns(False)
1598	for r in range(len(ramaList)):
1599	for c in range(6):
1600	RamaRestr.Ramas.SetReadOnly(r,c,True)
1601	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1602	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1603	if 'phoenix' in wx.version():
1604	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1605	else:
1606	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1607	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1608	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1609	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1610	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1611	%(chisq,chisq/len(ramaList))),0,WACV)
1612	RamaRestr.Ramas.SetScrollRate(10,10)
1613	RamaRestr.Ramas.SetMinSize((-1,300))
1614	mainSizer.Add(RamaRestr.Ramas,1,wx.EXPAND,1)
1615	else:
1616	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1617
1618	G2phsGUI.SetPhaseWindow(RamaRestr,mainSizer,Scroll=0)
1619
1620	def UpdateChemcompRestr(chemcompRestData):
1621
1622	def OnCellChange(event):
1623	r,c = event.GetRow(),event.GetCol()
1624	rowLabl = ChemComps.GetRowLabelValue(r)
1625	row = int(rowLabl.split(':')[1])
1626	if 'Restr' in rowLabl:
1627	try:
1628	new = float(chemcompTable.GetValue(r,c))
1629	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1630	except ValueError:
1631	pass
1632	else:
1633	try:
1634	new = float(chemcompTable.GetValue(r,c))
1635	id = int(rowLabl.split(':')[2])
1636	chemcompRestData['Sites'][row][1][id] = new #only factor
1637	except ValueError:
1638	pass
1639	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1640
1641	def OnDeleteRestraint(event):
1642	#rows = GetSelectedRows()
1643	rows = ChemComps.GetSelectedRows()
1644	if not rows:
1645	return
1646	rowLabl = ChemComps.GetRowLabelValue(r)
1647	row = int(rowLabl.split(':')[1])
1648	if 'Restr' in rowLabl:
1649	del chemcompList[row]
1650	else:
1651	term = int(rowLabl.split(':')[2])
1652	del chemcompList[row][0][term]
1653	del chemcompList[row][1][term]
1654	UpdateChemcompRestr(chemcompRestData)
1655
1656	def OnChangeValue(event):
1657	rows = GetSelectedRows(ChemComps)
1658	if not rows:
1659	return
1660	ChemComps.ClearSelection()
1661	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1662	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1663	if dlg.ShowModal() == wx.ID_OK:
1664	parm = dlg.GetValue()
1665	for r in rows:
1666	rowLabl = ChemComps.GetRowLabelValue(r)
1667	if 'term' in rowLabl:
1668	items = rowLabl.split(':')
1669	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1670	dlg.Destroy()
1671	UpdateChemcompRestr(chemcompRestData)
1672
1673	if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True)
1674	mainSizer = wx.BoxSizer(wx.VERTICAL)
1675	mainSizer.Add((5,5),0)
1676	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,WACV)
1677	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1678	'NB: The chemical restraint sum is over the unit cell contents'),0,WACV)
1679	mainSizer.Add((5,5),0)
1680
1681	chemcompList = chemcompRestData['Sites']
1682	if len(chemcompList):
1683	table = []
1684	rowLabels = []
1685	bad = []
1686	chisq = 0.
1687	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1688	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1689	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1690	try:
1691	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1692	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1693	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1694	mulfrac = mul*frac
1695	calcs = mulfracfactors
1696	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1697	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1698	table.append([atom,mf,fr,clc,'',''])
1699	rowLabels.append('term:'+str(i)+':'+str(iatm))
1700	table.append(['Sum','','',np.sum(calcs),obs,esd])
1701	rowLabels.append('Restr:'+str(i))
1702	except KeyError:
1703	print ('** WARNING - missing atom - restraint deleted **')
1704	bad.append(i)
1705	if len(bad):
1706	bad.reverse()
1707	for ibad in bad:
1708	del chemcompList[ibad]
1709	if len(chemcompList):
1710	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1711	ChemComps = G2G.GSGrid(ChemCompRestr)
1712	ChemComps.SetTable(chemcompTable, True)
1713	ChemComps.AutoSizeColumns(False)
1714	for r in range(chemcompTable.GetNumberRows()):
1715	for c in range(2):
1716	ChemComps.SetReadOnly(r,c,True)
1717	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1718	if 'Restr' in ChemComps.GetRowLabelValue(r):
1719	for c in range(4):
1720	ChemComps.SetReadOnly(r,c,True)
1721	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1722	for c in [1,2]:
1723	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1724	else:
1725	for c in [3,4,5]:
1726	ChemComps.SetReadOnly(r,c,True)
1727	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1728	for c in [4,5]:
1729	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1730
1731	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1732	if 'phoenix' in wx.version():
1733	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1734	else:
1735	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1736	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1737	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1738	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1739	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1740	%(chisq,chisq/len(chemcompList))),0,WACV)
1741	mainSizer.Add(ChemComps,0,)
1742	else:
1743	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1744	else:
1745	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1746
1747	G2phsGUI.SetPhaseWindow(ChemCompRestr,mainSizer,Scroll=0)
1748
1749	def UpdateTextureRestr(textureRestData):
1750
1751	def OnDeleteRestraint(event):
1752	rows = GetSelectedRows(Textures)
1753	if not rows:
1754	return
1755	rows.sort()
1756	rows.reverse()
1757	for row in rows:
1758	textureList.remove(textureList[row])
1759	wx.CallAfter(UpdateTextureRestr,textureRestData)
1760
1761	def OnCellChange(event):
1762	r,c = event.GetRow(),event.GetCol()
1763	try:
1764	if c == 1: #grid size
1765	new = int(textureTable.GetValue(r,c))
1766	if new < 6 or new > 24:
1767	raise ValueError
1768	elif c in [2,4]: #esds
1769	new = float(textureTable.GetValue(r,c))
1770	if new < -1. or new > 2.:
1771	raise ValueError
1772	else:
1773	new = textureTable.GetValue(r,c)
1774	textureRestData['HKLs'][r][c] = new
1775	except ValueError:
1776	pass
1777	wx.CallAfter(UpdateTextureRestr,textureRestData)
1778
1779	if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True)
1780	mainSizer = wx.BoxSizer(wx.VERTICAL)
1781	mainSizer.Add((5,5),0)
1782	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,WACV)
1783	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1784	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1785	' "unit esd" gives a bias toward a flatter polefigure'),0,WACV)
1786	mainSizer.Add((5,5),0)
1787
1788	textureList = textureRestData['HKLs']
1789	if len(textureList):
1790	table = []
1791	rowLabels = []
1792	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1793	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1794	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1795	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1796	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1797	rowLabels.append(str(i))
1798	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1799	Textures = G2G.GSGrid(TextureRestr)
1800	Textures.SetTable(textureTable, True)
1801	Textures.AutoSizeColumns(False)
1802	for r in range(len(textureList)):
1803	Textures.SetReadOnly(r,0,True)
1804	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1805	if not textureTable.GetValue(r,3):
1806	Textures.SetReadOnly(r,4,True)
1807	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1808	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1809	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1810	if 'phoenix' in wx.version():
1811	Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1812	else:
1813	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1814	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1815	mainSizer.Add(Textures,0,)
1816	else:
1817	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1818	G2phsGUI.SetPhaseWindow(TextureRestr,mainSizer,Scroll=0)
1819
1820	def OnPageChanged(event):
1821	page = event.GetSelection()
1822	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1823	text = G2frame.restrBook.GetPageText(page)
1824	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change value')
1825	if text == 'Bond':
1826	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1827	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1828	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1829	bondRestData = restrData['Bond']
1830	UpdateBondRestr(bondRestData)
1831	elif text == 'Angle':
1832	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1833	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1834	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1835	angleRestData = restrData['Angle']
1836	UpdateAngleRestr(angleRestData)
1837	elif text == 'Plane':
1838	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1839	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1840	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1841	planeRestData = restrData['Plane']
1842	UpdatePlaneRestr(planeRestData)
1843	elif text == 'Chiral':
1844	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1845	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1846	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1847	chiralRestData = restrData['Chiral']
1848	UpdateChiralRestr(chiralRestData)
1849	elif text == 'Torsion':
1850	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1851	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1852	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1853	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1854	torsionRestData = restrData['Torsion']
1855	UpdateTorsionRestr(torsionRestData)
1856	elif text == 'Ramachandran':
1857	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1858	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1859	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1860	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1861	ramaRestData = restrData['Rama']
1862	UpdateRamaRestr(ramaRestData)
1863	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1864	elif text == 'Chem. comp.':
1865	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1866	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1867	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change factor')
1868	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1869	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
1870	chemcompRestData = restrData['ChemComp']
1871	UpdateChemcompRestr(chemcompRestData)
1872	elif text == 'Texture':
1873	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1874	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1875	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1876	textureRestData = restrData['Texture']
1877	UpdateTextureRestr(textureRestData)
1878	event.Skip()
1879
1880	# def RaisePage(event):
1881	# 'Respond to a "select tab" menu button'
1882	# # class PseudoEvent(object):
1883	# # def __init__(self,page): self.page = page
1884	# # def Skip(self): pass
1885	# # def GetSelection(self): return self.page
1886	# try:
1887	# i = tabIndex.get(event.GetId())
1888	# G2frame.restrBook.SetSelection(i)
1889	# #OnPageChanged(PseudoEvent(i))
1890	# except ValueError:
1891	# print('Unexpected event in RaisePage')
1892	#
1893	def OnSelectPage(event):
1894	'Called when an item is selected from the Select page menu'
1895	# lookup the menu item that called us and get its text
1896	tabname = TabSelectionIdDict.get(event.GetId())
1897	if not tabname:
1898	print ('Warning: menu item not in dict! id= %d'%event.GetId())
1899	return
1900	# find the matching tab
1901	for PageNum in range(G2frame.restrBook.GetPageCount()):
1902	if tabname == G2frame.restrBook.GetPageText(PageNum):
1903	G2frame.restrBook.SetSelection(PageNum)
1904	return
1905	else:
1906	print ("Warning: tab "+tabname+" was not found")
1907
1908	# UpdateRestraints execution starts here
1909	phasedata = G2frame.GetPhaseData()[phaseName]
1910	restrData = data
1911	if 'Bond' not in restrData:
1912	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
1913	if 'Angle' not in restrData:
1914	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
1915	if 'Plane' not in restrData:
1916	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
1917	if 'Chiral' not in restrData:
1918	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
1919	if 'Torsion' not in restrData:
1920	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
1921	if 'Rama' not in restrData:
1922	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
1923	if 'Texture' not in restrData:
1924	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
1925	if 'ChemComp' not in restrData:
1926	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
1927	General = phasedata['General']
1928	Cell = General['Cell'][1:7] #skip flag & volume
1929	Amat,Bmat = G2lat.cell2AB(Cell)
1930	SGData = General['SGData']
1931	cx,ct,cs,cia = General['AtomPtrs']
1932	Atoms = phasedata['Atoms']
1933	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
1934	if 'macro' in General['Type']:
1935	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3].ljust(4) for atom in Atoms]
1936	Ids = []
1937	Coords = []
1938	Types = []
1939	else:
1940	Names = ['all '+ name for name in General['AtomTypes']]
1941	iBeg = len(Names)
1942	Types = [name for name in General['AtomTypes']]
1943	Coords = [ [] for type in Types]
1944	Ids = [ 0 for type in Types]
1945	Names += [atom[ct-1] for atom in Atoms]
1946	Types += [atom[ct] for atom in Atoms]
1947	Coords += [atom[cx:cx+3] for atom in Atoms]
1948	Ids += [atom[cia+8] for atom in Atoms]
1949	rama = G2data.ramachandranDist['All']
1950	ramaName = 'All'
1951	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1952	G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2G.wxID_RESTRAINTADD)
1953	if 'macro' in phasedata['General']['Type']:
1954	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,True)
1955	G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2G.wxID_AARESTRAINTADD)
1956	G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2G.wxID_AARESTRAINTPLOT)
1957
1958	# GUI defined here
1959	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1960	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
1961	# clear menu and menu pointers
1962	Pages = []
1963
1964	txt = 'Bond'
1965	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
1966	G2frame.restrBook.AddPage(BondRestr,txt)
1967	Pages.append(txt)
1968
1969	txt = 'Angle'
1970	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
1971	G2frame.restrBook.AddPage(AngleRestr,txt)
1972	Pages.append(txt)
1973
1974	txt = 'Plane'
1975	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
1976	G2frame.restrBook.AddPage(PlaneRestr,txt)
1977	Pages.append(txt)
1978
1979	txt = 'Chiral'
1980	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
1981	G2frame.restrBook.AddPage(ChiralRestr,txt)
1982	Pages.append(txt)
1983
1984	if 'macro' in General['Type']:
1985	txt = 'Torsion'
1986	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
1987	G2frame.restrBook.AddPage(TorsionRestr,txt)
1988	Pages.append(txt)
1989
1990	txt = 'Ramachandran'
1991	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
1992	G2frame.restrBook.AddPage(RamaRestr,txt)
1993	Pages.append(txt)
1994
1995	txt = 'Chem. comp.'
1996	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
1997	G2frame.restrBook.AddPage(ChemCompRestr,txt)
1998	Pages.append(txt)
1999
2000	if General['SH Texture']['Order']:
2001	txt = 'Texture'
2002	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
2003	G2frame.restrBook.AddPage(TextureRestr,txt)
2004	Pages.append(txt)
2005
2006	UpdateBondRestr(restrData['Bond'])
2007
2008	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2009
2010	# fill page selection menu
2011	menu = G2frame.dataWindow.RestraintTab
2012	for page in Pages:
2013	if menu.FindItem(page) >= 0: continue # is tab already in menu?
2014	Id = wx.NewId()
2015	TabSelectionIdDict[Id] = page
2016	menu.Append(Id,page,'')
2017	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)

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