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source: trunk/GSASIIrestrGUI.py @ 3588

Last change on this file since 3588 was 3588, checked in by vondreele, 4 years ago
fix old style wx.CHANGE_DIR to wx.DR_CHANGE_DIR in several places. fix save plot bug jpeg can not be RGBA but only RGB - simplify code as distinction between jpeg & others isn't
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 92.0 KB

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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2018-09-07 14:10:11 +0000 (Fri, 07 Sep 2018) $
5	# $Author: vondreele $
6	# $Revision: 3588 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 3588 2018-09-07 14:10:11Z 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: 3588 $")
25	import GSASIImath as G2mth
26	import GSASIIlattice as G2lat
27	import GSASIIspc as G2spc
28	import GSASIIdataGUI as G2gd
29	import GSASIIplot as G2plt
30	import GSASIIdata as G2data
31	import GSASIIctrlGUI as G2G
32	import GSASIIphsGUI as G2phsGUI
33
34	WACV = wx.ALIGN_CENTER_VERTICAL
35	VERY_LIGHT_GREY = wx.Colour(235,235,235)
36	TabSelectionIdDict = {}
37
38	################################################################################
39	##### Restraints
40	################################################################################
41	def GetSelectedRows(widget):
42	'''Returns a list of selected rows. Rows can be selected, blocks of cells
43	or individual cells can be selected. The column for selected cells is ignored.
44	'''
45	rows = widget.GetSelectedRows()
46	if not rows:
47	top = widget.GetSelectionBlockTopLeft()
48	bot = widget.GetSelectionBlockBottomRight()
49	if top and bot:
50	rows = range(top[0][0],bot[0][0]+1)
51	if not rows:
52	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
53	return rows
54
55	def UpdateRestraints(G2frame,data,phaseName):
56	'''Respond to selection of the Restraints item on the
57	data tree
58	'''
59	# global Pages
60
61	def getMacroFile(macName):
62	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
63	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
64	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
65	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
66	try:
67	macro = ''
68	if dlg.ShowModal() == wx.ID_OK:
69	macfile = dlg.GetPath()
70	macro = open(macfile,'Ur')
71	head = macro.readline()
72	if macName not in head:
73	print (head)
74	print ('** ERROR - wrong restraint macro file selected, try again **')
75	macro = []
76	finally:
77	dlg.Destroy()
78	return macro #advanced past 1st line
79
80	def 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	oIds = []
256	oCoords = []
257	oDis = []
258	tIds = []
259	tCoords = []
260	tDis = []
261	res = items[1]
262	dist = float(items[2])
263	esd = float(items[3])
264	oAtm,tAtm = items[4:6]
265	for Name,coords,Id in atoms:
266	names = Name.split(' ',2)
267	if res == '*' or res in names[0]:
268	if oAtm.ljust(3) == names[2][:3]:
269	oIds.append(Id)
270	oCoords.append(np.array(coords))
271	oDis.append(names[2][3])
272	if tAtm.ljust(3) == names[2][:3]:
273	tIds.append(Id)
274	tCoords.append(np.array(coords))
275	tDis.append(names[2][3])
276	for i,[oId,oCoord,odis] in enumerate(zip(oIds,oCoords,oDis)):
277	for tId,tCoord,tdis in zip(tIds,tCoords,tDis)[i:]:
278	if odis+tdis in ['AB','BA']:
279	continue
280	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
281	if dist/Factor < obsd < dist*Factor:
282	newBond = [[oId,tId],['1','1'],dist,esd]
283	if newBond not in bondRestData['Bonds']:
284	bondRestData['Bonds'].append(newBond)
285	macStr = macro.readline()
286	macro.close()
287	print(' Found %d bond restraints'%len(bondRestData['Bonds']))
288	UpdateBondRestr(bondRestData)
289
290	def AddAngleRestraint(angleRestData):
291	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
292	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
293	for listName in ['A-atom','B-atom']:
294	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
295	'Select angle restraint '+listName,Names)
296	if dlg.ShowModal() == wx.ID_OK:
297	sel = dlg.GetSelections()
298	for x in sel:
299	if 'all' in Names[x]:
300	allType = Types[x]
301	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
302	if Type == allType and 'all' not in name:
303	if 'A' in listName:
304	Lists[listName].append(Type)
305	else:
306	Lists[listName].append([Id,Type,coords])
307	else:
308	if 'A' in listName:
309	Lists[listName].append(Types[x])
310	else:
311	Lists[listName].append([Ids[x],Types[x],Coords[x],])
312	else:
313	break
314	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
315	if len(Lists['B-atom']):
316	value = 109.54
317	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
318	if dlg.ShowModal() == wx.ID_OK:
319	value = dlg.GetValue()
320	dlg.Destroy()
321
322	Factor = angleRestData['Range']
323	indices = (-2,-1,0,1,2)
324	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
325	VectA = []
326	for Oid,Otype,Ocoord in Lists['B-atom']:
327	IndBlist = []
328	VectB = []
329	for Tid,Ttype,Tcoord in targAtoms:
330	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
331	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
332	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
333	for Txyz,Top,Tunit,Spn in result:
334	Dx = (Txyz-Ocoord)+Units
335	dx = np.inner(Amat,Dx)
336	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
337	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
338	if np.any(IndB):
339	for indb in IndB:
340	for i in range(len(indb)):
341	if str(dx.T[indb][i]) not in IndBlist:
342	IndBlist.append(str(dx.T[indb][i]))
343	unit = Units[indb][i]+Tunit
344	if np.any(unit):
345	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
346	else:
347	Topstr = str(Top)
348	Dist = ma.getdata(dist[indb])[i]
349	if (Dist-AsumR) <= 0.:
350	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
351	VectA.append(VectB)
352	for Vects in VectA:
353	for i,vecta in enumerate(Vects):
354	for vectb in Vects[:i]:
355	if vecta[3] in Lists['A-atom']:
356	ids = [vecta[4],vecta[0],vectb[4]]
357	ops = [vecta[5],vecta[1],vectb[5]]
358	angle = [ids,ops,value,1.0]
359	if angle not in angleRestData['Angles']:
360	angleRestData['Angles'].append(angle)
361	UpdateAngleRestr(angleRestData)
362
363	def AddAAAngleRestraint(angleRestData):
364	macro = getMacroFile('angle')
365	if not macro:
366	return
367	Chains = makeChains(Names,Ids)
368	macStr = macro.readline()
369	while macStr:
370	items = macStr.split()
371	if 'F' in items[0]:
372	restrData['Angle']['wtFactor'] = float(items[1])
373	elif 'S' in items[0]:
374	Res = items[1]
375	Value = float(items[2])
376	Esd = float(items[3])
377	Atms = items[4:7]
378	pAtms = ['','','']
379	for i,atm in enumerate(Atms):
380	if '+' in atm:
381	pAtms[i] = atm.strip('+')
382	ids = [0,0,0]
383	chains = list(Chains.keys())
384	chains.sort()
385	for chain in chains:
386	residues = list(Chains[chain].keys())
387	residues.sort()
388	for residue in residues:
389	for ires in [0,1]:
390	if Res != '*': #works with disordered res
391	for res,name,Id in Chains[chain][residue][ires]:
392	if Res == res:
393	try:
394	ipos = Atms.index(name[:3].strip())
395	ids[ipos] = Id
396	except ValueError:
397	continue
398	else:
399	try:
400	for res,name,Id in Chains[chain][residue][ires]:
401	try:
402	ipos = Atms.index(name[:3].strip())
403	ids[ipos] = Id
404	except ValueError:
405	continue
406	for res,name,Id in Chains[chain][residue+1][ires]:
407	try:
408	ipos = pAtms.index(name[:3].strip())
409	ids[ipos] = Id
410	except ValueError:
411	continue
412	except KeyError:
413	continue
414	if all(ids):
415	angle = [list(ids),['1','1','1'],Value,Esd]
416	if angle not in angleRestData['Angles']:
417	angleRestData['Angles'].append(angle)
418	ids = [0,0,0]
419	macStr = macro.readline()
420	macro.close()
421	print(' Found %d angle restraints'%len(angleRestData['Angles']))
422	UpdateAngleRestr(angleRestData)
423
424	def AddPlaneRestraint(restrData):
425	ids = []
426	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
427	'Select 4+ atoms',Names[iBeg:])
428	if dlg.ShowModal() == wx.ID_OK:
429	sel = dlg.GetSelections()
430	if len(sel) > 3:
431	for x in sel:
432	ids.append(Ids[x+iBeg])
433	ops = ['1' for i in range(len(sel))]
434	plane = [ids,ops,0.0,0.01]
435	if plane not in restrData['Planes']:
436	restrData['Planes'].append(plane)
437	else:
438	print ('** ERROR - not enough atoms for a plane restraint - try again **')
439	UpdatePlaneRestr(restrData)
440
441	def AddAAPlaneRestraint(planeRestData):
442	macro = getMacroFile('plane')
443	if not macro:
444	return
445	Chains = makeChains(Names,Ids)
446	macStr = macro.readline()
447	while macStr:
448	items = macStr.split()
449	if 'F' in items[0]:
450	restrData['Plane']['wtFactor'] = float(items[1])
451	elif 'S' in items[0]:
452	Res = items[1]
453	Esd = float(items[2])
454	Atms = items[3:]
455	pAtms = ['' for i in Atms]
456	for i,atm in enumerate(Atms):
457	if '+' in atm:
458	pAtms[i] = atm.strip('+')
459	ids = [0,]*len(Atms)
460	ops = ['1' for i in range(len(Atms))]
461	chains = list(Chains.keys())
462	chains.sort()
463	for chain in chains:
464	residues = list(Chains[chain].keys())
465	residues.sort()
466	for residue in residues:
467	for ires in [0,1]:
468	if residue == residues[-1] and Res == '*':
469	continue
470	if Res != '*': #works with disordered res
471	for res,name,Id in Chains[chain][residue][ires]:
472	if Res == res:
473	try:
474	ipos = Atms.index(name[:3].strip())
475	ids[ipos] = Id
476	except ValueError:
477	continue
478	else:
479	try:
480	for res,name,Id in Chains[chain][residue][ires]:
481	try:
482	ipos = Atms.index(name[:3].strip())
483	ids[ipos] = Id
484	except ValueError:
485	continue
486	for res,name,Id in Chains[chain][residue+1][ires]:
487	try:
488	ipos = pAtms.index(name[:3].strip())
489	ids[ipos] = Id
490	except ValueError:
491	continue
492	except KeyError:
493	continue
494	if all(ids):
495	plane = [list(ids),ops,0.0,Esd]
496	if plane not in planeRestData['Planes']:
497	planeRestData['Planes'].append(plane)
498	ids = [0,]*len(Atms)
499	macStr = macro.readline()
500	macro.close()
501	print(' Found %d plane restraints'%len(planeRestData['Planes']))
502	UpdatePlaneRestr(planeRestData)
503
504	def AddAAChiralRestraint(chiralRestData):
505	macro = getMacroFile('chiral')
506	if not macro:
507	return
508	Chains = makeChains(Names,Ids)
509	macStr = macro.readline()
510	while macStr:
511	items = macStr.split()
512	if 'F' in items[0]:
513	restrData['Chiral']['wtFactor'] = float(items[1])
514	elif 'S' in items[0]:
515	Res = items[1]
516	Value = float(items[2])
517	Esd = float(items[3])
518	Atms = items[4:8]
519	ids = [0,0,0,0]
520	chains = list(Chains.keys())
521	chains.sort()
522	for chain in chains:
523	residues = list(Chains[chain].keys())
524	residues.sort()
525	for residue in residues:
526	for ires in [0,1]:
527	if residue == residues[-1] and Res == '*':
528	continue
529	if Res != '*': #works with disordered res
530	for res,name,Id in Chains[chain][residue][ires]:
531	if Res == res:
532	try:
533	ipos = Atms.index(name[:3].strip())
534	ids[ipos] = Id
535	except ValueError:
536	continue
537	else:
538	try:
539	for res,name,Id in Chains[chain][residue][ires]:
540	try:
541	ipos = Atms.index(name[:3].strip())
542	ids[ipos] = Id
543	except ValueError:
544	continue
545	except KeyError:
546	continue
547	if all(ids):
548	chiral = [list(ids),['1','1','1','1'],Value,Esd]
549	if chiral not in chiralRestData['Volumes']:
550	chiralRestData['Volumes'].append(chiral)
551	ids = [0,0,0,0]
552	macStr = macro.readline()
553	macro.close()
554	print(' Found %d chiral volumes restraints'%len(chiralRestData['Volumes']))
555	UpdateChiralRestr(chiralRestData)
556
557	def AddAATorsionRestraint(torsionRestData):
558	macro = getMacroFile('torsion')
559	if not macro:
560	return
561	Chains = makeChains(Names,Ids)
562	macStr = macro.readline()[:-1]
563	while macStr:
564	items = macStr.split()
565	if 'F' in items[0]:
566	restrData['Torsion']['wtFactor'] = float(items[1])
567	elif 'A' in items[0]:
568	name = items[10]
569	coeff = np.zeros(9)
570	for i,item in enumerate(items[1:10]):
571	coeff[i] = float(item)
572	torsionRestData['Coeff'][name] = coeff
573	elif 'S' in items[0]:
574	Name = items[1]
575	Res = items[2]
576	Esd = float(items[3])
577	Atms = items[4:8]
578	pAtms = ['','','','']
579	for i,atm in enumerate(Atms):
580	if '+' in atm:
581	pAtms[i] = atm.strip('+')
582	ids = [0,0,0,0]
583	chains = list(Chains.keys())
584	chains.sort()
585	for chain in chains:
586	residues = list(Chains[chain].keys())
587	residues.sort()
588	for residue in residues:
589	for ires in [0,1]:
590	if residue == residues[-1] and Res == '*':
591	continue
592	if Res != '*': #works with disordered res
593	for res,name,Id in Chains[chain][residue][ires]:
594	if Res == res:
595	try:
596	ipos = Atms.index(name[:3].strip())
597	ids[ipos] = Id
598	except ValueError:
599	continue
600	else:
601	try:
602	for res,name,Id in Chains[chain][residue][ires]:
603	try:
604	ipos = Atms.index(name[:3].strip())
605	ids[ipos] = Id
606	except ValueError:
607	continue
608	for res,name,Id in Chains[chain][residue+1][ires]:
609	try:
610	ipos = pAtms.index(name[:3].strip())
611	ids[ipos] = Id
612	except ValueError:
613	continue
614	except KeyError:
615	continue
616	if all(ids):
617	torsion = [list(ids),['1','1','1','1'],Name,Esd]
618	if torsion not in torsionRestData['Torsions']:
619	torsionRestData['Torsions'].append(torsion)
620	ids = [0,0,0,0]
621	macStr = macro.readline()
622	macro.close()
623	print(' Found %d torsion restraints'%len(torsionRestData['Torsions']))
624	UpdateTorsionRestr(torsionRestData)
625
626	def AddAARamaRestraint(ramaRestData):
627	macro = getMacroFile('Ramachandran')
628	if not macro:
629	return
630	Chains = makeChains(Names,Ids)
631	macStr = macro.readline()
632	while macStr:
633	items = macStr.split()
634	if 'F' in items[0]:
635	restrData['Rama']['wtFactor'] = float(items[1])
636	elif 'A' in items[0]:
637	nTerms = int(items[1])
638	name = items[2]
639	coeff = np.zeros((nTerms,6))
640	for i in range(nTerms):
641	macStr = macro.readline()
642	items = macStr.split()
643	for j,val in enumerate(items):
644	coeff[i][j] = float(val)
645	ramaRestData['Coeff'][name] = coeff
646	elif 'S' in items[0]:
647	Name = items[1]
648	Res = items[2]
649	Esd = float(items[3])
650	Atms = items[4:9]
651	mAtms = ['','','','','']
652	pAtms = ['','','','','']
653	for i,atm in enumerate(Atms):
654	if '+' in atm:
655	pAtms[i] = atm.strip('+')
656	elif '-' in atm:
657	mAtms[i] = atm.strip('-')
658	ids = [0,0,0,0,0]
659	chains = list(Chains.keys())
660	chains.sort()
661	for chain in chains:
662	residues = list(Chains[chain].keys())
663	residues.sort()
664	if not (any(mAtms) or any(pAtms)):
665	for residue in residues:
666	for ires in [0,1]:
667	for res,name,Id in Chains[chain][residue][ires]:
668	if Res == res:
669	try:
670	ipos = Atms.index(name[:3].strip())
671	ids[ipos] = Id
672	except ValueError:
673	continue
674	if all(ids):
675	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
676	if rama not in ramaRestData['Ramas']:
677	ramaRestData['Ramas'].append(rama)
678	ids = [0,0,0,0,0]
679	else:
680	for ires,residue in enumerate(residues[1:-1]):
681	for jres in [0,1]:
682	try:
683	for res,name,Id in Chains[chain][residue-1][jres]:
684	try:
685	ipos = mAtms.index(name[:3].strip())
686	ids[ipos] = Id
687	except ValueError:
688	continue
689	for res,name,Id in Chains[chain][residue+1][jres]:
690	try:
691	ipos = pAtms.index(name[:3].strip())
692	ids[ipos] = Id
693	except ValueError:
694	continue
695	for res,name,Id in Chains[chain][residue][jres]:
696	if Res == res:
697	try:
698	ipos = Atms.index(name[:3].strip())
699	ids[ipos] = Id
700	except ValueError:
701	continue
702	if all(ids):
703	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
704	if rama not in ramaRestData['Ramas']:
705	ramaRestData['Ramas'].append(rama)
706	ids = [0,0,0,0,0]
707	except KeyError:
708	continue
709	macStr = macro.readline()
710	macro.close()
711	print(' Found %d Ramachandran restraints'%len(ramaRestData['Ramas']))
712	UpdateRamaRestr(ramaRestData)
713
714	def AddChemCompRestraint(chemcompRestData):
715	ids = []
716	factors = []
717	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
718	'Select atoms',Names)
719	if dlg.ShowModal() == wx.ID_OK:
720	sel = dlg.GetSelections()
721	for x in sel:
722	if 'all' in Names[x]:
723	allType = Types[x]
724	for name,Type,Id in zip(Names,Types,Ids):
725	if Type == allType and 'all' not in name:
726	ids.append(Id)
727	factors.append(1.0)
728	else:
729	ids.append(Ids[x])
730	factors.append(1.0)
731	dlg.Destroy()
732	if len(ids) > 0:
733	value = 1.0
734	dlg = G2G.SingleFloatDialog(G2frame,'Cell sum','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
735	if dlg.ShowModal() == wx.ID_OK:
736	value = dlg.GetValue()
737	comp = [ids,factors,value,0.01]
738	if comp not in chemcompRestData['Sites']:
739	chemcompRestData['Sites'].append(comp)
740	UpdateChemcompRestr(chemcompRestData)
741	else:
742	print ('** ERROR - not enough atoms for a composition restraint - try again **')
743
744	def AddTextureRestraint(textureRestData):
745	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
746	if dlg.ShowModal() == wx.ID_OK:
747	text = dlg.GetValue()
748	vals = text.split()
749	try:
750	hkl = [int(vals[i]) for i in range(3)]
751	texture = [hkl,24,0.01,False,1.0]
752	if texture not in textureRestData['HKLs']:
753	textureRestData['HKLs'].append(texture)
754	UpdateTextureRestr(textureRestData)
755	except (ValueError,IndexError):
756	print ('** ERROR - bad input of h k l - try again **')
757	dlg.Destroy()
758
759	def WtBox(wind,restData):
760	if 'Range' not in restData: restData['Range'] = 1.1 #patch
761
762	def OnUseData(event):
763	Obj = event.GetEventObject()
764	restData['Use'] = Obj.GetValue()
765
766	wtBox = wx.BoxSizer(wx.HORIZONTAL)
767	wtBox.Add(wx.StaticText(wind,-1,'Phase '+phaseName+' Restraint weight factor: '),0,WACV)
768	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
769	wtBox.Add(wtfactor,0,WACV)
770	useData = wx.CheckBox(wind,-1,label=' Use?')
771	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
772	useData.SetValue(restData['Use'])
773	wtBox.Add(useData,0,WACV)
774	if 'Bonds' in restData or 'Angles' in restData:
775	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,WACV)
776	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
777	wtBox.Add(sRange,0,WACV)
778	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,WACV)
779	return wtBox
780
781	def OnRowSelect(event):
782	r,c = event.GetRow(),event.GetCol()
783	Obj = event.GetEventObject()
784	if r < 0 and c < 0:
785	if Obj.IsSelection():
786	Obj.ClearSelection()
787	else:
788	for row in range(Obj.GetNumberRows()):
789	Obj.SelectRow(row,True)
790	elif c < 0: #only row clicks
791	if event.ControlDown():
792	if r in Obj.GetSelectedRows():
793	Obj.DeselectRow(r)
794	else:
795	Obj.SelectRow(r,True)
796	elif event.ShiftDown():
797	indxs = Obj.GetSelectedRows()
798	Obj.ClearSelection()
799	ibeg = 0
800	if indxs:
801	ibeg = indxs[-1]
802	for row in range(ibeg,r+1):
803	Obj.SelectRow(row,True)
804	else:
805	Obj.ClearSelection()
806	Obj.SelectRow(r,True)
807
808
809	def UpdateBondRestr(bondRestData):
810
811	def OnCellChange(event):
812	r,c = event.GetRow(),event.GetCol()
813	try:
814	new = float(bondTable.GetValue(r,c))
815	if new <= 0.:
816	raise ValueError
817	bondRestData['Bonds'][r][c] = new
818	except ValueError:
819	pass
820	wx.CallAfter(UpdateBondRestr,bondRestData)
821
822	def OnChangeValue(event):
823	rows = GetSelectedRows(Bonds)
824	if not rows:
825	return
826	Bonds.ClearSelection()
827	val = bondList[rows[0]][2]
828	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
829	if dlg.ShowModal() == wx.ID_OK:
830	parm = dlg.GetValue()
831	for r in rows:
832	bondRestData['Bonds'][r][2] = parm
833	dlg.Destroy()
834	UpdateBondRestr(bondRestData)
835
836	def OnChangeEsd(event):
837	rows = GetSelectedRows(Bonds)
838	if not rows:
839	return
840	Bonds.ClearSelection()
841	val = bondList[rows[0]][3]
842	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
843	if dlg.ShowModal() == wx.ID_OK:
844	parm = dlg.GetValue()
845	for r in rows:
846	bondRestData['Bonds'][r][3] = parm
847	dlg.Destroy()
848	UpdateBondRestr(bondRestData)
849
850	def OnDeleteRestraint(event):
851	rows = GetSelectedRows(Bonds)
852	if not rows:
853	return
854	Bonds.ClearSelection()
855	rows.sort()
856	rows.reverse()
857	for row in rows:
858	bondList.remove(bondList[row])
859	UpdateBondRestr(bondRestData)
860
861	if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True)
862	mainSizer = wx.BoxSizer(wx.VERTICAL)
863	mainSizer.Add((5,5),0)
864	mainSizer.Add(WtBox(BondRestr,bondRestData),0,WACV)
865
866	bondList = bondRestData['Bonds']
867	if len(bondList) and len(bondList[0]) == 6: #patch
868	bondList = bondRestData['Bonds'] = []
869	if len(bondList):
870	table = []
871	rowLabels = []
872	bad = []
873	chisq = 0.
874	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
875	if 'macro' in General['Type']:
876	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
877	for i,[indx,ops,obs,esd] in enumerate(bondList):
878	try:
879	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
880	name = ''
881	for atom in atoms:
882	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
883	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
884	calc = G2mth.getRestDist(XYZ,Amat)
885	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
886	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
887	rowLabels.append(str(i))
888	except KeyError:
889	print ('** WARNING - missing atom - restraint deleted **')
890	bad.append(i)
891	else:
892	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
893	for i,[indx,ops,obs,esd] in enumerate(bondList):
894	try:
895	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
896	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
897	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
898	calc = G2mth.getRestDist(XYZ,Amat)
899	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
900	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
901	rowLabels.append(str(i))
902	except KeyError:
903	print ('** WARNING - missing atom - restraint deleted **')
904	bad.append(i)
905	if len(bad):
906	bad.reverse()
907	for ibad in bad:
908	del bondList[ibad]
909	if len(bondList):
910	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
911	Bonds = G2G.GSGrid(BondRestr)
912	Bonds.SetTable(bondTable, True)
913	Bonds.AutoSizeColumns(False)
914	for r in range(len(bondList)):
915	for c in [0,1,4]:
916	Bonds.SetReadOnly(r,c,True)
917	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
918	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
919	if 'phoenix' in wx.version():
920	Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
921	else:
922	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
923	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
924	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
925	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
926	mainSizer.Add(wx.StaticText(BondRestr,-1,
927	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
928	%(chisq,chisq/len(bondList))),0,WACV)
929	Bonds.SetScrollRate(10,10)
930	Bonds.SetMinSize((-1,300))
931	mainSizer.Add(Bonds,1,wx.EXPAND,1)
932	else:
933	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
934	else:
935	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
936
937	wx.CallAfter(G2phsGUI.SetPhaseWindow,BondRestr,mainSizer,Scroll=0)
938
939	def UpdateAngleRestr(angleRestData):
940
941	def OnCellChange(event):
942	r,c = event.GetRow(),event.GetCol()
943	try:
944	new = float(angleTable.GetValue(r,c))
945	if new <= 0. or new > 180.:
946	raise ValueError
947	angleRestData['Angles'][r][c] = new
948	except ValueError:
949	pass
950	wx.CallAfter(UpdateAngleRestr,angleRestData)
951
952	def OnChangeValue(event):
953	rows = GetSelectedRows(Angles)
954	if not rows:
955	return
956	Angles.ClearSelection()
957	val = angleList[rows[0]][2]
958	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
959	if dlg.ShowModal() == wx.ID_OK:
960	parm = dlg.GetValue()
961	for r in rows:
962	angleRestData['Angles'][r][2] = parm
963	dlg.Destroy()
964	UpdateAngleRestr(angleRestData)
965
966	def OnChangeEsd(event):
967	rows = GetSelectedRows(Angles)
968	if not rows:
969	return
970	Angles.ClearSelection()
971	val = angleList[rows[0]][3]
972	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
973	if dlg.ShowModal() == wx.ID_OK:
974	parm = dlg.GetValue()
975	for r in rows:
976	angleRestData['Angles'][r][3] = parm
977	dlg.Destroy()
978	UpdateAngleRestr(angleRestData)
979
980	def OnDeleteRestraint(event):
981	rows = GetSelectedRows(Angles)
982	if not rows:
983	return
984	rows.sort()
985	rows.reverse()
986	for row in rows:
987	angleList.remove(angleList[row])
988	UpdateAngleRestr(angleRestData)
989
990	if AngleRestr.GetSizer():
991	AngleRestr.GetSizer().Clear(True)
992	mainSizer = wx.BoxSizer(wx.VERTICAL)
993	mainSizer.Add((5,5),0)
994	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,WACV)
995
996	angleList = angleRestData['Angles']
997	if len(angleList):
998	table = []
999	rowLabels = []
1000	bad = []
1001	chisq = 0.
1002	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1003	if 'macro' in General['Type']:
1004	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1005	for i,[indx,ops,obs,esd] in enumerate(angleList):
1006	try:
1007	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1008	name = ''
1009	for atom in atoms:
1010	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1011	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1012	calc = G2mth.getRestAngle(XYZ,Amat)
1013	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1014	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1015	rowLabels.append(str(i))
1016	except KeyError:
1017	print ('** WARNING - missing atom - restraint deleted **')
1018	bad.append(i)
1019	else:
1020	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1021	for i,[indx,ops,obs,esd] in enumerate(angleList):
1022	try:
1023	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1024	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1025	'+('+ops[2]+')'
1026	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1027	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1028	calc = G2mth.getRestAngle(XYZ,Amat)
1029	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1030	table.append([name,calc,obs,esd,(obs-calc)/esd])
1031	rowLabels.append(str(i))
1032	except KeyError:
1033	print ('** WARNING - missing atom - restraint deleted **')
1034	bad.append(i)
1035	if len(bad):
1036	bad.reverse()
1037	for ibad in bad:
1038	del angleList[ibad]
1039	if len(angleList):
1040	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1041	Angles = G2G.GSGrid(AngleRestr)
1042	Angles.SetTable(angleTable, True)
1043	Angles.AutoSizeColumns(False)
1044	for r in range(len(angleList)):
1045	for c in [0,1,4]:
1046	Angles.SetReadOnly(r,c,True)
1047	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1048	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1049	if 'phoenix' in wx.version():
1050	Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1051	else:
1052	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1053	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1054	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1055	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1056	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1057	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1058	%(chisq,chisq/len(angleList))),0,WACV)
1059	Angles.SetScrollRate(10,10)
1060	Angles.SetMinSize((-1,300))
1061	mainSizer.Add(Angles,1,wx.EXPAND,1)
1062	else:
1063	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1064	else:
1065	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1066	wx.CallAfter(G2phsGUI.SetPhaseWindow,AngleRestr,mainSizer,Scroll=0)
1067
1068	def UpdatePlaneRestr(planeRestData):
1069
1070	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1071	for item in items:
1072	if item.GetLabel() in ['Change value']:
1073	item.Enable(False)
1074
1075	def OnCellChange(event):
1076	r,c = event.GetRow(),event.GetCol()
1077	try:
1078	new = float(planeTable.GetValue(r,c))
1079	if new <= 0.:
1080	raise ValueError
1081	planeRestData['Planes'][r][c] = new
1082	except ValueError:
1083	pass
1084	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1085
1086	def OnChangeEsd(event):
1087	rows = GetSelectedRows(Planes)
1088	if not rows:
1089	return
1090	Planes.ClearSelection()
1091	val = planeList[rows[0]][3]
1092	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1093	if dlg.ShowModal() == wx.ID_OK:
1094	parm = dlg.GetValue()
1095	for r in rows:
1096	planeRestData['Planes'][r][3] = parm
1097	dlg.Destroy()
1098	UpdatePlaneRestr(planeRestData)
1099
1100	def OnDeleteRestraint(event):
1101	rows = GetSelectedRows(Planes)
1102	if not rows:
1103	return
1104	rows.sort()
1105	rows.reverse()
1106	for row in rows:
1107	planeList.remove(planeList[row])
1108	UpdatePlaneRestr(planeRestData)
1109
1110	if PlaneRestr.GetSizer():
1111	PlaneRestr.GetSizer().Clear(True)
1112	mainSizer = wx.BoxSizer(wx.VERTICAL)
1113	mainSizer.Add((5,5),0)
1114	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,WACV)
1115
1116	planeList = planeRestData['Planes']
1117	if len(planeList):
1118	table = []
1119	rowLabels = []
1120	bad = []
1121	chisq = 0.
1122	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1123	if 'macro' in General['Type']:
1124	colLabels = ['(res) atom','calc','target','esd']
1125	for i,[indx,ops,obs,esd] in enumerate(planeList):
1126	try:
1127	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1128	name = ''
1129	for a,atom in enumerate(atoms):
1130	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1131	if (a+1)%3 == 0:
1132	name += '\n'
1133	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1134	calc = G2mth.getRestPlane(XYZ,Amat)
1135	chisq += planeRestData['wtFactor']((calc)/esd)*2
1136	table.append([name[:-3],calc,obs,esd])
1137	rowLabels.append(str(i))
1138	except KeyError:
1139	print ('** WARNING - missing atom - restraint deleted **')
1140	bad.append(i)
1141	else:
1142	colLabels = ['atom+SymOp','calc','target','esd']
1143	for i,[indx,ops,obs,esd] in enumerate(planeList):
1144	try:
1145	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1146	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1147	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1148	calc = G2mth.getRestPlane(XYZ,Amat)
1149	chisq += planeRestData['wtFactor']((calc)/esd)*2
1150	name = ''
1151	for a,atom in enumerate(atoms):
1152	name += atom+'+ ('+ops[a]+'),'
1153	if (a+1)%3 == 0:
1154	name += '\n'
1155	table.append([name[:-1],calc,obs,esd])
1156	rowLabels.append(str(i))
1157	except KeyError:
1158	print ('** WARNING - missing atom - restraint deleted **')
1159	bad.append(i)
1160	if len(bad):
1161	bad.reverse()
1162	for ibad in bad:
1163	del planeList[ibad]
1164	if len(planeList):
1165	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1166	Planes = G2G.GSGrid(PlaneRestr)
1167	Planes.SetTable(planeTable, True)
1168	Planes.AutoSizeColumns(False)
1169	Planes.AutoSizeRows(False)
1170	for r in range(len(planeList)):
1171	for c in range(3):
1172	Planes.SetReadOnly(r,c,True)
1173	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1174	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1175	if 'phoenix' in wx.version():
1176	Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1177	else:
1178	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1179	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1180	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1181	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1182	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1183	%(chisq,chisq/len(planeList))),0,WACV)
1184	Planes.SetScrollRate(10,10)
1185	Planes.SetMinSize((-1,300))
1186	mainSizer.Add(Planes,1,wx.EXPAND,1)
1187	else:
1188	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1189	else:
1190	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1191
1192	G2phsGUI.SetPhaseWindow(PlaneRestr,mainSizer,Scroll=0)
1193
1194	def UpdateChiralRestr(chiralRestData):
1195
1196	def OnCellChange(event):
1197	r,c = event.GetRow(),event.GetCol()
1198	try:
1199	new = float(volumeTable.GetValue(r,c))
1200	if new <= 0.:
1201	raise ValueError
1202	chiralRestData['Volumes'][r][c] = new
1203	except ValueError:
1204	pass
1205	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1206
1207	def OnDeleteRestraint(event):
1208	rows = GetSelectedRows(Volumes)
1209	if not rows:
1210	return
1211	rows.sort()
1212	rows.reverse()
1213	for row in rows:
1214	volumeList.remove(volumeList[row])
1215	UpdateChiralRestr(chiralRestData)
1216
1217	def OnChangeValue(event):
1218	rows = GetSelectedRows(Volumes)
1219	if not rows:
1220	return
1221	Volumes.ClearSelection()
1222	val = volumeList[rows[0]][2]
1223	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1224	if dlg.ShowModal() == wx.ID_OK:
1225	parm = dlg.GetValue()
1226	for r in rows:
1227	chiralRestData['Volumes'][r][2] = parm
1228	dlg.Destroy()
1229	UpdateChiralRestr(chiralRestData)
1230
1231	def OnChangeEsd(event):
1232	rows = GetSelectedRows(Volumes)
1233	if not rows:
1234	return
1235	Volumes.ClearSelection()
1236	val = volumeList[rows[0]][3]
1237	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1238	if dlg.ShowModal() == wx.ID_OK:
1239	parm = dlg.GetValue()
1240	for r in rows:
1241	chiralRestData['Volumes'][r][3] = parm
1242	dlg.Destroy()
1243	UpdateChiralRestr(chiralRestData)
1244
1245	if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True)
1246	mainSizer = wx.BoxSizer(wx.VERTICAL)
1247	mainSizer.Add((5,5),0)
1248	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,WACV)
1249
1250	volumeList = chiralRestData['Volumes']
1251	if len(volumeList):
1252	table = []
1253	rowLabels = []
1254	bad = []
1255	chisq = 0.
1256	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1257	if 'macro' in General['Type']:
1258	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1259	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1260	try:
1261	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1262	name = ''
1263	for atom in atoms:
1264	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1265	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1266	calc = G2mth.getRestChiral(XYZ,Amat)
1267	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1268	table.append([name,calc,obs,esd,(obs-calc)/esd])
1269	rowLabels.append(str(i))
1270	except KeyError:
1271	print ('** WARNING - missing atom - restraint deleted **')
1272	bad.append(i)
1273	else:
1274	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1275	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1276	try:
1277	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1278	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1279	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1280	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1281	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1282	calc = G2mth.getRestChiral(XYZ,Amat)
1283	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1284	table.append([name,calc,obs,esd,(obs-calc)/esd])
1285	rowLabels.append(str(i))
1286	except KeyError:
1287	print ('** WARNING - missing atom - restraint deleted **')
1288	bad.append(i)
1289	if len(bad):
1290	bad.reverse()
1291	for ibad in bad:
1292	del volumeList[ibad]
1293	if len(volumeList):
1294	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1295	Volumes = G2G.GSGrid(ChiralRestr)
1296	Volumes.SetTable(volumeTable, True)
1297	Volumes.AutoSizeColumns(False)
1298	for r in range(len(volumeList)):
1299	for c in [0,1,4]:
1300	Volumes.SetReadOnly(r,c,True)
1301	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1302	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1303	if 'phoenix' in wx.version():
1304	Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1305	else:
1306	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1307	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1308	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1309	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1310	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1311	%(chisq,chisq/len(volumeList))),0,WACV)
1312	Volumes.SetScrollRate(10,10)
1313	Volumes.SetMinSize((-1,300))
1314	mainSizer.Add(Volumes,1,wx.EXPAND,1)
1315	else:
1316	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1317	else:
1318	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1319
1320	G2phsGUI.SetPhaseWindow(ChiralRestr,mainSizer,Scroll=0)
1321
1322	def UpdateTorsionRestr(torsionRestData):
1323
1324	def OnCellChange(event):
1325	r,c = event.GetRow(),event.GetCol()
1326	try:
1327	new = float(torsionTable.GetValue(r,c))
1328	if new <= 0. or new > 5.:
1329	raise ValueError
1330	torsionRestData['Torsions'][r][3] = new #only esd is editable
1331	except ValueError:
1332	pass
1333	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1334
1335	def OnDeleteRestraint(event):
1336	rows = GetSelectedRows(TorsionRestr.Torsions)
1337	if not rows:
1338	return
1339	rows.sort()
1340	rows.reverse()
1341	for row in rows:
1342	torsionList.remove(torsionList[row])
1343	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1344
1345	def OnChangeEsd(event):
1346	rows = GetSelectedRows(TorsionRestr.Torsions)
1347	if not rows:
1348	return
1349	TorsionRestr.Torsions.ClearSelection()
1350	val = torsionList[rows[0]][4]
1351	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1352	if dlg.ShowModal() == wx.ID_OK:
1353	parm = dlg.GetValue()
1354	for r in rows:
1355	torsionRestData['Torsions'][r][4] = parm
1356	dlg.Destroy()
1357	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1358
1359	def coeffSizer():
1360	table = []
1361	rowLabels = []
1362	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1363	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1364	for item in coeffDict:
1365	rowLabels.append(item)
1366	table.append(coeffDict[item])
1367	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1368	Coeff = G2G.GSGrid(TorsionRestr)
1369	Coeff.SetScrollRate(0,10)
1370	Coeff.SetTable(coeffTable, True)
1371	Coeff.AutoSizeColumns(False)
1372	for r in range(len(coeffDict)):
1373	for c in range(9):
1374	Coeff.SetReadOnly(r,c,True)
1375	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1376	Coeff.SetMaxSize((-1,200))
1377	return Coeff
1378
1379	if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True)
1380	mainSizer = wx.BoxSizer(wx.VERTICAL)
1381	mainSizer.Add((5,5),0)
1382	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,WACV)
1383
1384	coeffDict = torsionRestData['Coeff']
1385	torsionList = torsionRestData['Torsions']
1386	if len(coeffDict):
1387	mainSizer.Add((5,5))
1388	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,WACV)
1389	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1390
1391	if len(torsionList):
1392	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion restraints:'),0,WACV)
1393	table = []
1394	rowLabels = []
1395	bad = []
1396	chisq = 0.
1397	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1398	if 'macro' in General['Type']:
1399	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1400	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1401	try:
1402	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1403	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1404	for atom in atoms:
1405	name += ' '+atom[3]
1406	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1407	tor = G2mth.getRestTorsion(XYZ,Amat)
1408	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1409	chisq += torsionRestData['wtFactor'](restr/esd)*2
1410	table.append([name,cofName,tor,calc,restr,esd])
1411	rowLabels.append(str(i))
1412	except KeyError:
1413	print ('** WARNING - missing atom - restraint deleted **')
1414	bad.append(i)
1415	if len(bad):
1416	bad.reverse()
1417	for ibad in bad:
1418	del torsionList[ibad]
1419	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1420	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1421	TorsionRestr.Torsions.SetTable(torsionTable, True)
1422	TorsionRestr.Torsions.AutoSizeColumns(False)
1423	for r in range(len(torsionList)):
1424	for c in range(5):
1425	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1426	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1427	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1428	if 'phoenix' in wx.version():
1429	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1430	else:
1431	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1432	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1433	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1434	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1435	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1436	%(chisq,chisq/len(torsionList))),0,WACV)
1437	TorsionRestr.Torsions.SetScrollRate(10,10)
1438	TorsionRestr.Torsions.SetMinSize((-1,300))
1439	mainSizer.Add(TorsionRestr.Torsions,1,wx.EXPAND,1)
1440
1441	else:
1442	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1443
1444	G2phsGUI.SetPhaseWindow(TorsionRestr,mainSizer,Scroll=0)
1445
1446	def UpdateRamaRestr(ramaRestData):
1447
1448	def OnCellChange(event):
1449	r,c = event.GetRow(),event.GetCol()
1450	try:
1451	new = float(ramaTable.GetValue(r,c))
1452	if new <= 0. or new > 5.:
1453	raise ValueError
1454	ramaRestData['Ramas'][r][4] = new #only esd is editable
1455	except ValueError:
1456	pass
1457	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1458
1459	def OnDeleteRestraint(event):
1460	rows = GetSelectedRows(RamaRestr.Ramas)
1461	if not rows:
1462	return
1463	rows.sort()
1464	rows.reverse()
1465	for row in rows:
1466	ramaList.remove(ramaList[row])
1467	UpdateRamaRestr(ramaRestData)
1468
1469	def OnChangeEsd(event):
1470	rows = GetSelectedRows(RamaRestr.Ramas)
1471	if not rows:
1472	return
1473	RamaRestr.Ramas.ClearSelection()
1474	val = ramaList[rows[0]][4]
1475	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1476	if dlg.ShowModal() == wx.ID_OK:
1477	parm = dlg.GetValue()
1478	for r in rows:
1479	ramaRestData['Ramas'][r][4] = parm
1480	dlg.Destroy()
1481	UpdateRamaRestr(ramaRestData)
1482
1483	def coeffSizer():
1484	table = []
1485	rowLabels = []
1486	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1487	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1488	for item in coeffDict:
1489	for i,term in enumerate(coeffDict[item]):
1490	rowLabels.append(item+' term:'+str(i))
1491	table.append(term)
1492	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1493	Coeff = G2G.GSGrid(RamaRestr)
1494	Coeff.SetScrollRate(0,10)
1495	Coeff.SetTable(coeffTable, True)
1496	Coeff.AutoSizeColumns(False)
1497	for r in range(Coeff.GetNumberRows()):
1498	for c in range(6):
1499	Coeff.SetReadOnly(r,c,True)
1500	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1501	Coeff.SetMaxSize((-1,200))
1502	return Coeff
1503
1504	if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True)
1505	mainSizer = wx.BoxSizer(wx.VERTICAL)
1506	mainSizer.Add((5,5),0)
1507	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,WACV)
1508	ramaList = ramaRestData['Ramas']
1509	coeffDict = ramaRestData['Coeff']
1510	if len(coeffDict):
1511	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,WACV)
1512	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1513
1514	if len(ramaList):
1515	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,WACV)
1516	table = []
1517	rowLabels = []
1518	bad = []
1519	chisq = 0.
1520	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1521	if 'macro' in General['Type']:
1522	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1523	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1524	try:
1525	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1526	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1527	for atom in atoms:
1528	name += ' '+atom[3]
1529	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1530	phi,psi = G2mth.getRestRama(XYZ,Amat)
1531	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1532	chisq += ramaRestData['wtFactor'](restr/esd)*2
1533	table.append([name,cofName,phi,psi,calc,restr,esd])
1534	rowLabels.append(str(i))
1535	except KeyError:
1536	print ('** WARNING - missing atom - restraint deleted **')
1537	bad.append(i)
1538	if len(bad):
1539	bad.reverse()
1540	for ibad in bad:
1541	del ramaList[ibad]
1542	if len(ramaList):
1543	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1544	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1545	RamaRestr.Ramas.SetTable(ramaTable, True)
1546	RamaRestr.Ramas.AutoSizeColumns(False)
1547	for r in range(len(ramaList)):
1548	for c in range(6):
1549	RamaRestr.Ramas.SetReadOnly(r,c,True)
1550	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1551	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1552	if 'phoenix' in wx.version():
1553	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1554	else:
1555	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1556	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1557	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1558	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1559	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1560	%(chisq,chisq/len(ramaList))),0,WACV)
1561	RamaRestr.Ramas.SetScrollRate(10,10)
1562	RamaRestr.Ramas.SetMinSize((-1,300))
1563	mainSizer.Add(RamaRestr.Ramas,1,wx.EXPAND,1)
1564	else:
1565	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1566
1567	G2phsGUI.SetPhaseWindow(RamaRestr,mainSizer,Scroll=0)
1568
1569	def UpdateChemcompRestr(chemcompRestData):
1570
1571	def OnCellChange(event):
1572	r,c = event.GetRow(),event.GetCol()
1573	rowLabl = ChemComps.GetRowLabelValue(r)
1574	row = int(rowLabl.split(':')[1])
1575	if 'Restr' in rowLabl:
1576	try:
1577	new = float(chemcompTable.GetValue(r,c))
1578	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1579	except ValueError:
1580	pass
1581	else:
1582	try:
1583	new = float(chemcompTable.GetValue(r,c))
1584	id = int(rowLabl.split(':')[2])
1585	chemcompRestData['Sites'][row][1][id] = new #only factor
1586	except ValueError:
1587	pass
1588	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1589
1590	def OnDeleteRestraint(event):
1591	#rows = GetSelectedRows()
1592	rows = ChemComps.GetSelectedRows()
1593	if not rows:
1594	return
1595	rowLabl = ChemComps.GetRowLabelValue(r)
1596	row = int(rowLabl.split(':')[1])
1597	if 'Restr' in rowLabl:
1598	del chemcompList[row]
1599	else:
1600	term = int(rowLabl.split(':')[2])
1601	del chemcompList[row][0][term]
1602	del chemcompList[row][1][term]
1603	UpdateChemcompRestr(chemcompRestData)
1604
1605	def OnChangeValue(event):
1606	rows = GetSelectedRows(ChemComps)
1607	if not rows:
1608	return
1609	ChemComps.ClearSelection()
1610	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1611	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1612	if dlg.ShowModal() == wx.ID_OK:
1613	parm = dlg.GetValue()
1614	for r in rows:
1615	rowLabl = ChemComps.GetRowLabelValue(r)
1616	if 'term' in rowLabl:
1617	items = rowLabl.split(':')
1618	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1619	dlg.Destroy()
1620	UpdateChemcompRestr(chemcompRestData)
1621
1622	if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True)
1623	mainSizer = wx.BoxSizer(wx.VERTICAL)
1624	mainSizer.Add((5,5),0)
1625	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,WACV)
1626	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1627	'NB: The chemical restraint sum is over the unit cell contents'),0,WACV)
1628	mainSizer.Add((5,5),0)
1629
1630	chemcompList = chemcompRestData['Sites']
1631	if len(chemcompList):
1632	table = []
1633	rowLabels = []
1634	bad = []
1635	chisq = 0.
1636	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1637	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1638	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1639	try:
1640	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1641	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1642	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1643	mulfrac = mul*frac
1644	calcs = mulfracfactors
1645	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1646	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1647	table.append([atom,mf,fr,clc,'',''])
1648	rowLabels.append('term:'+str(i)+':'+str(iatm))
1649	table.append(['Sum','','',np.sum(calcs),obs,esd])
1650	rowLabels.append('Restr:'+str(i))
1651	except KeyError:
1652	print ('** WARNING - missing atom - restraint deleted **')
1653	bad.append(i)
1654	if len(bad):
1655	bad.reverse()
1656	for ibad in bad:
1657	del chemcompList[ibad]
1658	if len(chemcompList):
1659	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1660	ChemComps = G2G.GSGrid(ChemCompRestr)
1661	ChemComps.SetTable(chemcompTable, True)
1662	ChemComps.AutoSizeColumns(False)
1663	for r in range(chemcompTable.GetNumberRows()):
1664	for c in range(2):
1665	ChemComps.SetReadOnly(r,c,True)
1666	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1667	if 'Restr' in ChemComps.GetRowLabelValue(r):
1668	for c in range(4):
1669	ChemComps.SetReadOnly(r,c,True)
1670	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1671	for c in [1,2]:
1672	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1673	else:
1674	for c in [3,4,5]:
1675	ChemComps.SetReadOnly(r,c,True)
1676	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1677	for c in [4,5]:
1678	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1679
1680	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1681	if 'phoenix' in wx.version():
1682	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1683	else:
1684	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1685	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1686	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1687	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1688	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1689	%(chisq,chisq/len(chemcompList))),0,WACV)
1690	mainSizer.Add(ChemComps,0,)
1691	else:
1692	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1693	else:
1694	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1695
1696	G2phsGUI.SetPhaseWindow(ChemCompRestr,mainSizer,Scroll=0)
1697
1698	def UpdateTextureRestr(textureRestData):
1699
1700	def OnDeleteRestraint(event):
1701	rows = GetSelectedRows(Textures)
1702	if not rows:
1703	return
1704	rows.sort()
1705	rows.reverse()
1706	for row in rows:
1707	textureList.remove(textureList[row])
1708	wx.CallAfter(UpdateTextureRestr,textureRestData)
1709
1710	def OnCellChange(event):
1711	r,c = event.GetRow(),event.GetCol()
1712	try:
1713	if c == 1: #grid size
1714	new = int(textureTable.GetValue(r,c))
1715	if new < 6 or new > 24:
1716	raise ValueError
1717	elif c in [2,4]: #esds
1718	new = float(textureTable.GetValue(r,c))
1719	if new < -1. or new > 2.:
1720	raise ValueError
1721	else:
1722	new = textureTable.GetValue(r,c)
1723	textureRestData['HKLs'][r][c] = new
1724	except ValueError:
1725	pass
1726	wx.CallAfter(UpdateTextureRestr,textureRestData)
1727
1728	if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True)
1729	mainSizer = wx.BoxSizer(wx.VERTICAL)
1730	mainSizer.Add((5,5),0)
1731	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,WACV)
1732	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1733	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1734	' "unit esd" gives a bias toward a flatter polefigure'),0,WACV)
1735	mainSizer.Add((5,5),0)
1736
1737	textureList = textureRestData['HKLs']
1738	if len(textureList):
1739	table = []
1740	rowLabels = []
1741	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1742	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1743	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1744	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1745	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1746	rowLabels.append(str(i))
1747	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1748	Textures = G2G.GSGrid(TextureRestr)
1749	Textures.SetTable(textureTable, True)
1750	Textures.AutoSizeColumns(False)
1751	for r in range(len(textureList)):
1752	Textures.SetReadOnly(r,0,True)
1753	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1754	if not textureTable.GetValue(r,3):
1755	Textures.SetReadOnly(r,4,True)
1756	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1757	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1758	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1759	if 'phoenix' in wx.version():
1760	Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1761	else:
1762	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1763	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1764	mainSizer.Add(Textures,0,)
1765	else:
1766	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1767	G2phsGUI.SetPhaseWindow(TextureRestr,mainSizer,Scroll=0)
1768
1769	def OnPageChanged(event):
1770	page = event.GetSelection()
1771	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1772	text = G2frame.restrBook.GetPageText(page)
1773	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change value')
1774	if text == 'Bond':
1775	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1776	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1777	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1778	bondRestData = restrData['Bond']
1779	UpdateBondRestr(bondRestData)
1780	elif text == 'Angle':
1781	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1782	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1783	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1784	angleRestData = restrData['Angle']
1785	UpdateAngleRestr(angleRestData)
1786	elif text == 'Plane':
1787	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1788	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1789	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1790	planeRestData = restrData['Plane']
1791	UpdatePlaneRestr(planeRestData)
1792	elif text == 'Chiral':
1793	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1794	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1795	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1796	chiralRestData = restrData['Chiral']
1797	UpdateChiralRestr(chiralRestData)
1798	elif text == 'Torsion':
1799	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1800	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1801	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1802	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1803	torsionRestData = restrData['Torsion']
1804	UpdateTorsionRestr(torsionRestData)
1805	elif text == 'Ramachandran':
1806	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1807	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1808	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1809	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1810	ramaRestData = restrData['Rama']
1811	UpdateRamaRestr(ramaRestData)
1812	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1813	elif text == 'Chem. comp.':
1814	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1815	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1816	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change factor')
1817	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1818	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
1819	chemcompRestData = restrData['ChemComp']
1820	UpdateChemcompRestr(chemcompRestData)
1821	elif text == 'Texture':
1822	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1823	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1824	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1825	textureRestData = restrData['Texture']
1826	UpdateTextureRestr(textureRestData)
1827	event.Skip()
1828
1829	# def RaisePage(event):
1830	# 'Respond to a "select tab" menu button'
1831	# # class PseudoEvent(object):
1832	# # def __init__(self,page): self.page = page
1833	# # def Skip(self): pass
1834	# # def GetSelection(self): return self.page
1835	# try:
1836	# i = tabIndex.get(event.GetId())
1837	# G2frame.restrBook.SetSelection(i)
1838	# #OnPageChanged(PseudoEvent(i))
1839	# except ValueError:
1840	# print('Unexpected event in RaisePage')
1841	#
1842	def OnSelectPage(event):
1843	'Called when an item is selected from the Select page menu'
1844	# lookup the menu item that called us and get its text
1845	tabname = TabSelectionIdDict.get(event.GetId())
1846	if not tabname:
1847	print ('Warning: menu item not in dict! id= %d'%event.GetId())
1848	return
1849	# find the matching tab
1850	for PageNum in range(G2frame.restrBook.GetPageCount()):
1851	if tabname == G2frame.restrBook.GetPageText(PageNum):
1852	G2frame.restrBook.SetSelection(PageNum)
1853	return
1854	else:
1855	print ("Warning: tab "+tabname+" was not found")
1856
1857	# UpdateRestraints execution starts here
1858	try:
1859	phasedata = G2frame.GetPhaseData()[phaseName]
1860	except KeyError: #delete unknown or previously deleted phases from Restraints
1861	rId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Restraints')
1862	pId = G2gd.GetGPXtreeItemId(G2frame,rId,phaseName)
1863	G2frame.GPXtree.Delete(pId)
1864	print('Unknown phase '+phaseName+' is deleted from Restraints')
1865	return
1866	restrData = data[phaseName]
1867	if 'Bond' not in restrData:
1868	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
1869	if 'Angle' not in restrData:
1870	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
1871	if 'Plane' not in restrData:
1872	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
1873	if 'Chiral' not in restrData:
1874	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
1875	if 'Torsion' not in restrData:
1876	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
1877	if 'Rama' not in restrData:
1878	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
1879	if 'Texture' not in restrData:
1880	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
1881	if 'ChemComp' not in restrData:
1882	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
1883	General = phasedata['General']
1884	Cell = General['Cell'][1:7] #skip flag & volume
1885	Amat,Bmat = G2lat.cell2AB(Cell)
1886	SGData = General['SGData']
1887	cx,ct,cs,cia = General['AtomPtrs']
1888	Atoms = phasedata['Atoms']
1889	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
1890	if 'macro' in General['Type']:
1891	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3].ljust(4) for atom in Atoms]
1892	Ids = []
1893	Coords = []
1894	Types = []
1895	else:
1896	Names = ['all '+ name for name in General['AtomTypes']]
1897	iBeg = len(Names)
1898	Types = [name for name in General['AtomTypes']]
1899	Coords = [ [] for type in Types]
1900	Ids = [ 0 for type in Types]
1901	Names += [atom[ct-1] for atom in Atoms]
1902	Types += [atom[ct] for atom in Atoms]
1903	Coords += [atom[cx:cx+3] for atom in Atoms]
1904	Ids += [atom[cia+8] for atom in Atoms]
1905	rama = G2data.ramachandranDist['All']
1906	ramaName = 'All'
1907	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1908	G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2G.wxID_RESTRAINTADD)
1909	if 'macro' in phasedata['General']['Type']:
1910	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,True)
1911	G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2G.wxID_AARESTRAINTADD)
1912	G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2G.wxID_AARESTRAINTPLOT)
1913
1914	# GUI defined here
1915	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1916	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
1917	# clear menu and menu pointers
1918	Pages = []
1919
1920	txt = 'Bond'
1921	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
1922	G2frame.restrBook.AddPage(BondRestr,txt)
1923	Pages.append(txt)
1924
1925	txt = 'Angle'
1926	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
1927	G2frame.restrBook.AddPage(AngleRestr,txt)
1928	Pages.append(txt)
1929
1930	txt = 'Plane'
1931	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
1932	G2frame.restrBook.AddPage(PlaneRestr,txt)
1933	Pages.append(txt)
1934
1935	txt = 'Chiral'
1936	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
1937	G2frame.restrBook.AddPage(ChiralRestr,txt)
1938	Pages.append(txt)
1939
1940	if 'macro' in General['Type']:
1941	txt = 'Torsion'
1942	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
1943	G2frame.restrBook.AddPage(TorsionRestr,txt)
1944	Pages.append(txt)
1945
1946	txt = 'Ramachandran'
1947	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
1948	G2frame.restrBook.AddPage(RamaRestr,txt)
1949	Pages.append(txt)
1950
1951	txt = 'Chem. comp.'
1952	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
1953	G2frame.restrBook.AddPage(ChemCompRestr,txt)
1954	Pages.append(txt)
1955
1956	if General['SH Texture']['Order']:
1957	txt = 'Texture'
1958	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
1959	G2frame.restrBook.AddPage(TextureRestr,txt)
1960	Pages.append(txt)
1961
1962	UpdateBondRestr(restrData['Bond'])
1963
1964	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1965
1966	# fill page selection menu
1967	menu = G2frame.dataWindow.RestraintTab
1968	for page in Pages:
1969	if menu.FindItem(page) >= 0: continue # is tab already in menu?
1970	Id = wx.NewId()
1971	TabSelectionIdDict[Id] = page
1972	menu.Append(Id,page,'')
1973	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)

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