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source: trunk/GSASIIrestrGUI.py @ 3355

Last change on this file since 3355 was 3355, checked in by toby, 5 years ago
name main & plot window against project name, remove other SetTitle? calls
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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2018-04-22 10:15:25 +0000 (Sun, 22 Apr 2018) $
5	# $Author: toby $
6	# $Revision: 3355 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 3355 2018-04-22 10:15:25Z toby $
9	########### SVN repository information ###################
10	'''
11	GSASIIrestrGUI: Restraint GUI routines
12	----------------------------------------
13
14	Used to define restraints.
15
16	'''
17	from __future__ import division, print_function
18	import wx
19	import wx.grid as wg
20	import numpy as np
21	import numpy.ma as ma
22	import os.path
23	import GSASIIpath
24	GSASIIpath.SetVersionNumber("$Revision: 3355 $")
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,Phases,phaseName):
56	'''Respond to selection of the Restraints item on the
57	data tree
58	'''
59	global Pages
60	def OnSelectPhase(event):
61	pageName = Pages[G2frame.restrBook.GetSelection()]
62	dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',list(Phases.keys()))
63	try:
64	if dlg.ShowModal() == wx.ID_OK:
65	phaseName = list(Phases.keys())[dlg.GetSelection()]
66	UpdateRestraints(G2frame,data,Phases,phaseName)
67	newPage = G2frame.restrBook.FindPage(pageName)
68	G2frame.restrBook.SetSelection(newPage)
69	finally:
70	dlg.Destroy()
71
72	def getMacroFile(macName):
73	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
74	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
75	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
76	style=wx.FD_OPEN \| wx.CHANGE_DIR)
77	try:
78	macro = ''
79	if dlg.ShowModal() == wx.ID_OK:
80	macfile = dlg.GetPath()
81	macro = open(macfile,'Ur')
82	head = macro.readline()
83	if macName not in head:
84	print (head)
85	print ('** ERROR - wrong restraint macro file selected, try again **')
86	macro = []
87	finally:
88	dlg.Destroy()
89	return macro #advanced past 1st line
90
91	def OnPlotAARestraint(event):
92	page = G2frame.restrBook.GetSelection()
93	if 'Torsion' in G2frame.restrBook.GetPageText(page):
94	torNames = []
95	torNames += list(restrData['Torsion']['Coeff'].keys())
96	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
97	try:
98	if dlg.ShowModal() == wx.ID_OK:
99	torName = torNames[dlg.GetSelection()]
100	torsion = G2data.torsionDist[torName]
101	torCoeff = restrData['Torsion']['Coeff'][torName]
102	torList = restrData['Torsion']['Torsions']
103	Names = []
104	Angles = []
105	for i,[indx,ops,cofName,esd] in enumerate(torList):
106	if cofName == torName:
107	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
108	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
109	for atom in atoms:
110	name += ' '+atom[3]
111	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
112	angle = G2mth.getRestTorsion(XYZ,Amat)
113	Angles.append(angle)
114	Names.append(name)
115	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
116	finally:
117	dlg.Destroy()
118
119	elif 'Rama' in G2frame.restrBook.GetPageText(page):
120	ramaNames = ['All',]
121	ramaNames += list(restrData['Rama']['Coeff'].keys())
122	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
123	try:
124	if dlg.ShowModal() == wx.ID_OK:
125	ramaName = ramaNames[dlg.GetSelection()]
126	rama = G2data.ramachandranDist[ramaName]
127	ramaCoeff = []
128	if ramaName != 'All':
129	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
130	ramaList = restrData['Rama']['Ramas']
131	Names = []
132	PhiPsi = []
133	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
134	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
135	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
136	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
137	for atom in atoms:
138	name += ' '+atom[3]
139	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
140	phi,psi = G2mth.getRestRama(XYZ,Amat)
141	PhiPsi.append([phi,psi])
142	Names.append(name)
143	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
144	finally:
145	dlg.Destroy()
146
147	def OnAddRestraint(event):
148	page = G2frame.restrBook.GetSelection()
149	if 'Bond' in G2frame.restrBook.GetPageText(page):
150	AddBondRestraint(restrData['Bond'])
151	elif 'Angle' in G2frame.restrBook.GetPageText(page):
152	AddAngleRestraint(restrData['Angle'])
153	elif 'Plane' in G2frame.restrBook.GetPageText(page):
154	AddPlaneRestraint(restrData['Plane'])
155	elif 'Chem' in G2frame.restrBook.GetPageText(page):
156	AddChemCompRestraint(restrData['ChemComp'])
157	elif 'Texture' in G2frame.restrBook.GetPageText(page):
158	AddTextureRestraint(restrData['Texture'])
159
160	def OnAddAARestraint(event):
161	page = G2frame.restrBook.GetSelection()
162	if 'Bond' in G2frame.restrBook.GetPageText(page):
163	AddAABondRestraint(restrData['Bond'])
164	elif 'Angle' in G2frame.restrBook.GetPageText(page):
165	AddAAAngleRestraint(restrData['Angle'])
166	elif 'Plane' in G2frame.restrBook.GetPageText(page):
167	AddAAPlaneRestraint(restrData['Plane'])
168	elif 'Chiral' in G2frame.restrBook.GetPageText(page):
169	AddAAChiralRestraint(restrData['Chiral'])
170	elif 'Torsion' in G2frame.restrBook.GetPageText(page):
171	AddAATorsionRestraint(restrData['Torsion'])
172	elif 'Rama' in G2frame.restrBook.GetPageText(page):
173	AddAARamaRestraint(restrData['Rama'])
174
175	def makeChains(Names,Ids):
176	Chains = {}
177	atoms = zip(Names,Ids)
178	for name,Id in atoms:
179	items = name.split(' ',2)
180	rnum,res = items[0].split(':')
181	rnum = int(rnum)
182	if items[1] not in Chains:
183	Residues = {}
184	Chains[items[1]] = Residues
185	if rnum not in Residues:
186	Residues[rnum] = [[],[]]
187	if items[2][3] in [' ','A']:
188	Residues[rnum][0].append([res,items[2],Id])
189	if items[2][3] in [' ','B']:
190	Residues[rnum][1].append([res,items[2],Id])
191	return Chains
192
193	def AddBondRestraint(bondRestData):
194	Lists = {'origin':[],'target':[]}
195	for listName in ['origin','target']:
196	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
197	'Select bond restraint '+listName+' atoms',Names)
198	if dlg.ShowModal() == wx.ID_OK:
199	sel = dlg.GetSelections()
200	for x in sel:
201	if 'all' in Names[x]:
202	allType = Types[x]
203	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
204	if Type == allType and 'all' not in name:
205	Lists[listName].append([Id,Type,coords])
206	else:
207	Lists[listName].append([Ids[x],Types[x],Coords[x],])
208	else:
209	break
210	if len(Lists['origin']) and len(Lists['target']):
211	bond = 1.54
212	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
213	if dlg.ShowModal() == wx.ID_OK:
214	bond = dlg.GetValue()
215	dlg.Destroy()
216	Factor = bondRestData['Range']
217	indices = (-2,-1,0,1,2)
218	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
219	origAtoms = Lists['origin']
220	targAtoms = Lists['target']
221	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
222	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
223	try:
224	Norig = 0
225	for Oid,Otype,Ocoord in origAtoms:
226	Norig += 1
227	dlg.Update(Norig)
228	for Tid,Ttype,Tcoord in targAtoms:
229	if 'macro' in General['Type']:
230	result = [[Tcoord,1,[0,0,0]],]
231	else:
232	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
233	for Txyz,Top,Tunit,Spn in result:
234	Dx = (Txyz-np.array(Ocoord))+Units
235	dx = np.inner(Amat,Dx)
236	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
237	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
238	if np.any(IndB):
239	for indb in IndB:
240	for i in range(len(indb)):
241	unit = Units[indb][i]+Tunit
242	if np.any(unit):
243	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
244	else:
245	Topstr = str(Top)
246	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
247	if newBond not in bondRestData['Bonds']:
248	bondRestData['Bonds'].append(newBond)
249	finally:
250	dlg.Destroy()
251	UpdateBondRestr(bondRestData)
252
253	def AddAABondRestraint(bondRestData):
254	macro = getMacroFile('bond')
255	if not macro:
256	return
257	# Chains = makeChains(Names,Ids)
258	macStr = macro.readline()
259	atoms = zip(Names,Coords,Ids)
260	Factor = bondRestData['Range']
261	while macStr:
262	items = macStr.split()
263	if 'F' in items[0]:
264	restrData['Bond']['wtFactor'] = float(items[1])
265	elif 'S' in items[0]:
266
267
268	# Res = items[1]
269	# Value = float(items[2])
270	# Esd = float(items[3])
271	# Atms = items[4:6]
272	# pAtms = ['','']
273	# for i,atm in enumerate(Atms):
274	# if '+' in atm:
275	# pAtms[i] = atm.strip('+')
276	# ids = [0,0]
277	# chains = list(Chains.keys())
278	# chains.sort()
279	# for chain in chains:
280	# residues = list(Chains[chain].keys())
281	# residues.sort()
282	# for residue in residues:
283	# for ires in [0,1]:
284	# if Res != '*': #works with disordered res
285	# for res,name,Id in Chains[chain][residue][ires]:
286	# if Res == res:
287	# try:
288	# ipos = Atms.index(name[:3].strip())
289	# ids[ipos] = Id
290	# except ValueError:
291	# continue
292	# else:
293	# try:
294	# for res,name,Id in Chains[chain][residue][ires]:
295	# try:
296	# ipos = Atms.index(name[:3].strip())
297	# ids[ipos] = Id
298	# except ValueError:
299	# continue
300	# for res,name,Id in Chains[chain][residue+1][ires]:
301	# try:
302	# ipos = pAtms.index(name[:3].strip())
303	# ids[ipos] = Id
304	# except ValueError:
305	# continue
306	# except KeyError:
307	# continue
308	# if all(ids):
309	# bond = [list(ids),['1','1'],Value,Esd]
310	# if bond not in bondRestData['Bonds']:
311	# bondRestData['Bonds'].append(bond)
312	# ids = [0,0]
313
314
315	oIds = []
316	oCoords = []
317	oDis = []
318	tIds = []
319	tCoords = []
320	tDis = []
321	res = items[1]
322	dist = float(items[2])
323	esd = float(items[3])
324	oAtm,tAtm = items[4:6]
325	for Name,coords,Id in atoms:
326	names = Name.split(' ',2)
327	if res == '*' or res in names[0]:
328	if oAtm.ljust(3) == names[2][:3]:
329	oIds.append(Id)
330	oCoords.append(np.array(coords))
331	oDis.append(names[2][3])
332	if tAtm.ljust(3) == names[2][:3]:
333	tIds.append(Id)
334	tCoords.append(np.array(coords))
335	tDis.append(names[2][3])
336	for i,[oId,oCoord,odis] in enumerate(zip(oIds,oCoords,oDis)):
337	for tId,tCoord,tdis in zip(tIds,tCoords,tDis)[i:]:
338	if odis+tdis in ['AB','BA']:
339	continue
340	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
341	if dist/Factor < obsd < dist*Factor:
342	newBond = [[oId,tId],['1','1'],dist,esd]
343	if newBond not in bondRestData['Bonds']:
344	bondRestData['Bonds'].append(newBond)
345
346
347	macStr = macro.readline()
348	macro.close()
349	print(' Found %d bond restraints'%len(bondRestData['Bonds']))
350	UpdateBondRestr(bondRestData)
351
352	def AddAngleRestraint(angleRestData):
353	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
354	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
355	for listName in ['A-atom','B-atom']:
356	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
357	'Select angle restraint '+listName,Names)
358	if dlg.ShowModal() == wx.ID_OK:
359	sel = dlg.GetSelections()
360	for x in sel:
361	if 'all' in Names[x]:
362	allType = Types[x]
363	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
364	if Type == allType and 'all' not in name:
365	if 'A' in listName:
366	Lists[listName].append(Type)
367	else:
368	Lists[listName].append([Id,Type,coords])
369	else:
370	if 'A' in listName:
371	Lists[listName].append(Types[x])
372	else:
373	Lists[listName].append([Ids[x],Types[x],Coords[x],])
374	else:
375	break
376	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
377	if len(Lists['B-atom']):
378	value = 109.54
379	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
380	if dlg.ShowModal() == wx.ID_OK:
381	value = dlg.GetValue()
382	dlg.Destroy()
383
384	Factor = angleRestData['Range']
385	indices = (-2,-1,0,1,2)
386	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
387	VectA = []
388	for Oid,Otype,Ocoord in Lists['B-atom']:
389	IndBlist = []
390	VectB = []
391	for Tid,Ttype,Tcoord in targAtoms:
392	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
393	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
394	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
395	for Txyz,Top,Tunit,Spn in result:
396	Dx = (Txyz-Ocoord)+Units
397	dx = np.inner(Amat,Dx)
398	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
399	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
400	if np.any(IndB):
401	for indb in IndB:
402	for i in range(len(indb)):
403	if str(dx.T[indb][i]) not in IndBlist:
404	IndBlist.append(str(dx.T[indb][i]))
405	unit = Units[indb][i]+Tunit
406	if np.any(unit):
407	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
408	else:
409	Topstr = str(Top)
410	Dist = ma.getdata(dist[indb])[i]
411	if (Dist-AsumR) <= 0.:
412	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
413	VectA.append(VectB)
414	for Vects in VectA:
415	for i,vecta in enumerate(Vects):
416	for vectb in Vects[:i]:
417	if vecta[3] in Lists['A-atom']:
418	ids = [vecta[4],vecta[0],vectb[4]]
419	ops = [vecta[5],vecta[1],vectb[5]]
420	angle = [ids,ops,value,1.0]
421	if angle not in angleRestData['Angles']:
422	angleRestData['Angles'].append(angle)
423	UpdateAngleRestr(angleRestData)
424
425	def AddAAAngleRestraint(angleRestData):
426	macro = getMacroFile('angle')
427	if not macro:
428	return
429	Chains = makeChains(Names,Ids)
430	macStr = macro.readline()
431	while macStr:
432	items = macStr.split()
433	if 'F' in items[0]:
434	restrData['Angle']['wtFactor'] = float(items[1])
435	elif 'S' in items[0]:
436	Res = items[1]
437	Value = float(items[2])
438	Esd = float(items[3])
439	Atms = items[4:7]
440	pAtms = ['','','']
441	for i,atm in enumerate(Atms):
442	if '+' in atm:
443	pAtms[i] = atm.strip('+')
444	ids = [0,0,0]
445	chains = list(Chains.keys())
446	chains.sort()
447	for chain in chains:
448	residues = list(Chains[chain].keys())
449	residues.sort()
450	for residue in residues:
451	for ires in [0,1]:
452	if Res != '*': #works with disordered res
453	for res,name,Id in Chains[chain][residue][ires]:
454	if Res == res:
455	try:
456	ipos = Atms.index(name[:3].strip())
457	ids[ipos] = Id
458	except ValueError:
459	continue
460	else:
461	try:
462	for res,name,Id in Chains[chain][residue][ires]:
463	try:
464	ipos = Atms.index(name[:3].strip())
465	ids[ipos] = Id
466	except ValueError:
467	continue
468	for res,name,Id in Chains[chain][residue+1][ires]:
469	try:
470	ipos = pAtms.index(name[:3].strip())
471	ids[ipos] = Id
472	except ValueError:
473	continue
474	except KeyError:
475	continue
476	if all(ids):
477	angle = [list(ids),['1','1','1'],Value,Esd]
478	if angle not in angleRestData['Angles']:
479	angleRestData['Angles'].append(angle)
480	ids = [0,0,0]
481	macStr = macro.readline()
482	macro.close()
483	print(' Found %d angle restraints'%len(angleRestData['Angles']))
484	UpdateAngleRestr(angleRestData)
485
486	def AddPlaneRestraint(restrData):
487	ids = []
488	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
489	'Select 4+ atoms',Names[iBeg:])
490	if dlg.ShowModal() == wx.ID_OK:
491	sel = dlg.GetSelections()
492	if len(sel) > 3:
493	for x in sel:
494	ids.append(Ids[x+iBeg])
495	ops = ['1' for i in range(len(sel))]
496	plane = [ids,ops,0.0,0.01]
497	if plane not in restrData['Planes']:
498	restrData['Planes'].append(plane)
499	else:
500	print ('** ERROR - not enough atoms for a plane restraint - try again **')
501	UpdatePlaneRestr(restrData)
502
503	def AddAAPlaneRestraint(planeRestData):
504	macro = getMacroFile('plane')
505	if not macro:
506	return
507	Chains = makeChains(Names,Ids)
508	macStr = macro.readline()
509	while macStr:
510	items = macStr.split()
511	if 'F' in items[0]:
512	restrData['Plane']['wtFactor'] = float(items[1])
513	elif 'S' in items[0]:
514	Res = items[1]
515	Esd = float(items[2])
516	Atms = items[3:]
517	pAtms = ['' for i in Atms]
518	for i,atm in enumerate(Atms):
519	if '+' in atm:
520	pAtms[i] = atm.strip('+')
521	ids = [0,]*len(Atms)
522	ops = ['1' for i in range(len(Atms))]
523	chains = list(Chains.keys())
524	chains.sort()
525	for chain in chains:
526	residues = list(Chains[chain].keys())
527	residues.sort()
528	for residue in residues:
529	for ires in [0,1]:
530	if residue == residues[-1] and Res == '*':
531	continue
532	if Res != '*': #works with disordered res
533	for res,name,Id in Chains[chain][residue][ires]:
534	if Res == res:
535	try:
536	ipos = Atms.index(name[:3].strip())
537	ids[ipos] = Id
538	except ValueError:
539	continue
540	else:
541	try:
542	for res,name,Id in Chains[chain][residue][ires]:
543	try:
544	ipos = Atms.index(name[:3].strip())
545	ids[ipos] = Id
546	except ValueError:
547	continue
548	for res,name,Id in Chains[chain][residue+1][ires]:
549	try:
550	ipos = pAtms.index(name[:3].strip())
551	ids[ipos] = Id
552	except ValueError:
553	continue
554	except KeyError:
555	continue
556	if all(ids):
557	plane = [list(ids),ops,0.0,Esd]
558	if plane not in planeRestData['Planes']:
559	planeRestData['Planes'].append(plane)
560	ids = [0,]*len(Atms)
561	macStr = macro.readline()
562	macro.close()
563	print(' Found %d plane restraints'%len(planeRestData['Planes']))
564	UpdatePlaneRestr(planeRestData)
565
566	def AddAAChiralRestraint(chiralRestData):
567	macro = getMacroFile('chiral')
568	if not macro:
569	return
570	Chains = makeChains(Names,Ids)
571	macStr = macro.readline()
572	while macStr:
573	items = macStr.split()
574	if 'F' in items[0]:
575	restrData['Chiral']['wtFactor'] = float(items[1])
576	elif 'S' in items[0]:
577	Res = items[1]
578	Value = float(items[2])
579	Esd = float(items[3])
580	Atms = items[4:8]
581	ids = [0,0,0,0]
582	chains = list(Chains.keys())
583	chains.sort()
584	for chain in chains:
585	residues = list(Chains[chain].keys())
586	residues.sort()
587	for residue in residues:
588	for ires in [0,1]:
589	if residue == residues[-1] and Res == '*':
590	continue
591	if Res != '*': #works with disordered res
592	for res,name,Id in Chains[chain][residue][ires]:
593	if Res == res:
594	try:
595	ipos = Atms.index(name[:3].strip())
596	ids[ipos] = Id
597	except ValueError:
598	continue
599	else:
600	try:
601	for res,name,Id in Chains[chain][residue][ires]:
602	try:
603	ipos = Atms.index(name[:3].strip())
604	ids[ipos] = Id
605	except ValueError:
606	continue
607	except KeyError:
608	continue
609	if all(ids):
610	chiral = [list(ids),['1','1','1','1'],Value,Esd]
611	if chiral not in chiralRestData['Volumes']:
612	chiralRestData['Volumes'].append(chiral)
613	ids = [0,0,0,0]
614	macStr = macro.readline()
615	macro.close()
616	print(' Found %d chiral volumes restraints'%len(chiralRestData['Volumes']))
617	UpdateChiralRestr(chiralRestData)
618
619	def AddAATorsionRestraint(torsionRestData):
620	macro = getMacroFile('torsion')
621	if not macro:
622	return
623	Chains = makeChains(Names,Ids)
624	macStr = macro.readline()[:-1]
625	while macStr:
626	items = macStr.split()
627	if 'F' in items[0]:
628	restrData['Torsion']['wtFactor'] = float(items[1])
629	elif 'A' in items[0]:
630	name = items[10]
631	coeff = np.zeros(9)
632	for i,item in enumerate(items[1:10]):
633	coeff[i] = float(item)
634	torsionRestData['Coeff'][name] = coeff
635	elif 'S' in items[0]:
636	Name = items[1]
637	Res = items[2]
638	Esd = float(items[3])
639	Atms = items[4:8]
640	pAtms = ['','','','']
641	for i,atm in enumerate(Atms):
642	if '+' in atm:
643	pAtms[i] = atm.strip('+')
644	ids = [0,0,0,0]
645	chains = list(Chains.keys())
646	chains.sort()
647	for chain in chains:
648	residues = list(Chains[chain].keys())
649	residues.sort()
650	for residue in residues:
651	for ires in [0,1]:
652	if residue == residues[-1] and Res == '*':
653	continue
654	if Res != '*': #works with disordered res
655	for res,name,Id in Chains[chain][residue][ires]:
656	if Res == res:
657	try:
658	ipos = Atms.index(name[:3].strip())
659	ids[ipos] = Id
660	except ValueError:
661	continue
662	else:
663	try:
664	for res,name,Id in Chains[chain][residue][ires]:
665	try:
666	ipos = Atms.index(name[:3].strip())
667	ids[ipos] = Id
668	except ValueError:
669	continue
670	for res,name,Id in Chains[chain][residue+1][ires]:
671	try:
672	ipos = pAtms.index(name[:3].strip())
673	ids[ipos] = Id
674	except ValueError:
675	continue
676	except KeyError:
677	continue
678	if all(ids):
679	torsion = [list(ids),['1','1','1','1'],Name,Esd]
680	if torsion not in torsionRestData['Torsions']:
681	torsionRestData['Torsions'].append(torsion)
682	ids = [0,0,0,0]
683	macStr = macro.readline()
684	macro.close()
685	print(' Found %d torsion restraints'%len(torsionRestData['Torsions']))
686	UpdateTorsionRestr(torsionRestData)
687
688	def AddAARamaRestraint(ramaRestData):
689	macro = getMacroFile('Ramachandran')
690	if not macro:
691	return
692	Chains = makeChains(Names,Ids)
693	macStr = macro.readline()
694	while macStr:
695	items = macStr.split()
696	if 'F' in items[0]:
697	restrData['Rama']['wtFactor'] = float(items[1])
698	elif 'A' in items[0]:
699	nTerms = int(items[1])
700	name = items[2]
701	coeff = np.zeros((nTerms,6))
702	for i in range(nTerms):
703	macStr = macro.readline()
704	items = macStr.split()
705	for j,val in enumerate(items):
706	coeff[i][j] = float(val)
707	ramaRestData['Coeff'][name] = coeff
708	elif 'S' in items[0]:
709	Name = items[1]
710	Res = items[2]
711	Esd = float(items[3])
712	Atms = items[4:9]
713	mAtms = ['','','','','']
714	pAtms = ['','','','','']
715	for i,atm in enumerate(Atms):
716	if '+' in atm:
717	pAtms[i] = atm.strip('+')
718	elif '-' in atm:
719	mAtms[i] = atm.strip('-')
720	ids = [0,0,0,0,0]
721	chains = list(Chains.keys())
722	chains.sort()
723	for chain in chains:
724	residues = list(Chains[chain].keys())
725	residues.sort()
726	if not (any(mAtms) or any(pAtms)):
727	for residue in residues:
728	for ires in [0,1]:
729	for res,name,Id in Chains[chain][residue][ires]:
730	if Res == res:
731	try:
732	ipos = Atms.index(name[:3].strip())
733	ids[ipos] = Id
734	except ValueError:
735	continue
736	if all(ids):
737	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
738	if rama not in ramaRestData['Ramas']:
739	ramaRestData['Ramas'].append(rama)
740	ids = [0,0,0,0,0]
741	else:
742	for ires,residue in enumerate(residues[1:-1]):
743	for jres in [0,1]:
744	try:
745	for res,name,Id in Chains[chain][residue-1][jres]:
746	try:
747	ipos = mAtms.index(name[:3].strip())
748	ids[ipos] = Id
749	except ValueError:
750	continue
751	for res,name,Id in Chains[chain][residue+1][jres]:
752	try:
753	ipos = pAtms.index(name[:3].strip())
754	ids[ipos] = Id
755	except ValueError:
756	continue
757	for res,name,Id in Chains[chain][residue][jres]:
758	if Res == res:
759	try:
760	ipos = Atms.index(name[:3].strip())
761	ids[ipos] = Id
762	except ValueError:
763	continue
764	if all(ids):
765	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
766	if rama not in ramaRestData['Ramas']:
767	ramaRestData['Ramas'].append(rama)
768	ids = [0,0,0,0,0]
769	except KeyError:
770	continue
771	macStr = macro.readline()
772	macro.close()
773	print(' Found %d Ramachandran restraints'%len(ramaRestData['Ramas']))
774	UpdateRamaRestr(ramaRestData)
775
776	def AddChemCompRestraint(chemcompRestData):
777	ids = []
778	factors = []
779	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
780	'Select atoms',Names)
781	if dlg.ShowModal() == wx.ID_OK:
782	sel = dlg.GetSelections()
783	for x in sel:
784	if 'all' in Names[x]:
785	allType = Types[x]
786	for name,Type,Id in zip(Names,Types,Ids):
787	if Type == allType and 'all' not in name:
788	ids.append(Id)
789	factors.append(1.0)
790	else:
791	ids.append(Ids[x])
792	factors.append(1.0)
793	dlg.Destroy()
794	if len(ids) > 0:
795	value = 1.0
796	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
797	if dlg.ShowModal() == wx.ID_OK:
798	value = dlg.GetValue()
799	comp = [ids,factors,value,0.01]
800	if comp not in chemcompRestData['Sites']:
801	chemcompRestData['Sites'].append(comp)
802	UpdateChemcompRestr(chemcompRestData)
803	else:
804	print ('** ERROR - not enough atoms for a composition restraint - try again **')
805
806	def AddTextureRestraint(textureRestData):
807	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
808	if dlg.ShowModal() == wx.ID_OK:
809	text = dlg.GetValue()
810	vals = text.split()
811	try:
812	hkl = [int(vals[i]) for i in range(3)]
813	texture = [hkl,24,0.01,False,1.0]
814	if texture not in textureRestData['HKLs']:
815	textureRestData['HKLs'].append(texture)
816	UpdateTextureRestr(textureRestData)
817	except (ValueError,IndexError):
818	print ('** ERROR - bad input of h k l - try again **')
819	dlg.Destroy()
820
821	def WtBox(wind,restData):
822	if 'Range' not in restData: restData['Range'] = 1.1 #patch
823
824	def OnUseData(event):
825	Obj = event.GetEventObject()
826	restData['Use'] = Obj.GetValue()
827
828	wtBox = wx.BoxSizer(wx.HORIZONTAL)
829	wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor: '),0,WACV)
830	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
831	wtBox.Add(wtfactor,0,WACV)
832	useData = wx.CheckBox(wind,-1,label=' Use?')
833	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
834	useData.SetValue(restData['Use'])
835	wtBox.Add(useData,0,WACV)
836	if 'Bonds' in restData or 'Angles' in restData:
837	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,WACV)
838	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
839	wtBox.Add(sRange,0,WACV)
840	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,WACV)
841	return wtBox
842
843	def OnRowSelect(event):
844	r,c = event.GetRow(),event.GetCol()
845	Obj = event.GetEventObject()
846	if r < 0 and c < 0:
847	if Obj.IsSelection():
848	Obj.ClearSelection()
849	else:
850	for row in range(Obj.GetNumberRows()):
851	Obj.SelectRow(row,True)
852	elif c < 0: #only row clicks
853	if event.ControlDown():
854	if r in Obj.GetSelectedRows():
855	Obj.DeselectRow(r)
856	else:
857	Obj.SelectRow(r,True)
858	elif event.ShiftDown():
859	indxs = Obj.GetSelectedRows()
860	Obj.ClearSelection()
861	ibeg = 0
862	if indxs:
863	ibeg = indxs[-1]
864	for row in range(ibeg,r+1):
865	Obj.SelectRow(row,True)
866	else:
867	Obj.ClearSelection()
868	Obj.SelectRow(r,True)
869
870
871	def UpdateBondRestr(bondRestData):
872
873	def OnCellChange(event):
874	r,c = event.GetRow(),event.GetCol()
875	try:
876	new = float(bondTable.GetValue(r,c))
877	if new <= 0.:
878	raise ValueError
879	bondRestData['Bonds'][r][c] = new
880	except ValueError:
881	pass
882	wx.CallAfter(UpdateBondRestr,bondRestData)
883
884	def OnChangeValue(event):
885	rows = GetSelectedRows(Bonds)
886	if not rows:
887	return
888	Bonds.ClearSelection()
889	val = bondList[rows[0]][2]
890	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
891	if dlg.ShowModal() == wx.ID_OK:
892	parm = dlg.GetValue()
893	for r in rows:
894	bondRestData['Bonds'][r][2] = parm
895	dlg.Destroy()
896	UpdateBondRestr(bondRestData)
897
898	def OnChangeEsd(event):
899	rows = GetSelectedRows(Bonds)
900	if not rows:
901	return
902	Bonds.ClearSelection()
903	val = bondList[rows[0]][3]
904	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
905	if dlg.ShowModal() == wx.ID_OK:
906	parm = dlg.GetValue()
907	for r in rows:
908	bondRestData['Bonds'][r][3] = parm
909	dlg.Destroy()
910	UpdateBondRestr(bondRestData)
911
912	def OnDeleteRestraint(event):
913	rows = GetSelectedRows(Bonds)
914	if not rows:
915	return
916	Bonds.ClearSelection()
917	rows.sort()
918	rows.reverse()
919	for row in rows:
920	bondList.remove(bondList[row])
921	UpdateBondRestr(bondRestData)
922
923	if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True)
924	mainSizer = wx.BoxSizer(wx.VERTICAL)
925	mainSizer.Add((5,5),0)
926	mainSizer.Add(WtBox(BondRestr,bondRestData),0,WACV)
927
928	bondList = bondRestData['Bonds']
929	if len(bondList) and len(bondList[0]) == 6: #patch
930	bondList = bondRestData['Bonds'] = []
931	if len(bondList):
932	table = []
933	rowLabels = []
934	bad = []
935	chisq = 0.
936	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
937	if 'macro' in General['Type']:
938	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
939	for i,[indx,ops,obs,esd] in enumerate(bondList):
940	try:
941	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
942	name = ''
943	for atom in atoms:
944	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
945	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
946	calc = G2mth.getRestDist(XYZ,Amat)
947	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
948	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
949	rowLabels.append(str(i))
950	except KeyError:
951	print ('** WARNING - missing atom - restraint deleted **')
952	bad.append(i)
953	else:
954	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
955	for i,[indx,ops,obs,esd] in enumerate(bondList):
956	try:
957	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
958	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
959	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
960	calc = G2mth.getRestDist(XYZ,Amat)
961	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
962	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
963	rowLabels.append(str(i))
964	except KeyError:
965	print ('** WARNING - missing atom - restraint deleted **')
966	bad.append(i)
967	if len(bad):
968	bad.reverse()
969	for ibad in bad:
970	del bondList[ibad]
971	if len(bondList):
972	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
973	Bonds = G2G.GSGrid(BondRestr)
974	Bonds.SetTable(bondTable, True)
975	Bonds.AutoSizeColumns(False)
976	for r in range(len(bondList)):
977	for c in [0,1,4]:
978	Bonds.SetReadOnly(r,c,True)
979	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
980	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
981	if 'phoenix' in wx.version():
982	Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
983	else:
984	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
985	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
986	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
987	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
988	mainSizer.Add(wx.StaticText(BondRestr,-1,
989	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
990	%(chisq,chisq/len(bondList))),0,WACV)
991	Bonds.SetScrollRate(10,10)
992	Bonds.SetMinSize((-1,300))
993	mainSizer.Add(Bonds,1,wx.EXPAND,1)
994	else:
995	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
996	else:
997	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
998
999	wx.CallAfter(G2phsGUI.SetPhaseWindow,BondRestr,mainSizer,Scroll=0)
1000
1001	def UpdateAngleRestr(angleRestData):
1002
1003	def OnCellChange(event):
1004	r,c = event.GetRow(),event.GetCol()
1005	try:
1006	new = float(angleTable.GetValue(r,c))
1007	if new <= 0. or new > 180.:
1008	raise ValueError
1009	angleRestData['Angles'][r][c] = new
1010	except ValueError:
1011	pass
1012	wx.CallAfter(UpdateAngleRestr,angleRestData)
1013
1014	def OnChangeValue(event):
1015	rows = GetSelectedRows(Angles)
1016	if not rows:
1017	return
1018	Angles.ClearSelection()
1019	val = angleList[rows[0]][2]
1020	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
1021	if dlg.ShowModal() == wx.ID_OK:
1022	parm = dlg.GetValue()
1023	for r in rows:
1024	angleRestData['Angles'][r][2] = parm
1025	dlg.Destroy()
1026	UpdateAngleRestr(angleRestData)
1027
1028	def OnChangeEsd(event):
1029	rows = GetSelectedRows(Angles)
1030	if not rows:
1031	return
1032	Angles.ClearSelection()
1033	val = angleList[rows[0]][3]
1034	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
1035	if dlg.ShowModal() == wx.ID_OK:
1036	parm = dlg.GetValue()
1037	for r in rows:
1038	angleRestData['Angles'][r][3] = parm
1039	dlg.Destroy()
1040	UpdateAngleRestr(angleRestData)
1041
1042	def OnDeleteRestraint(event):
1043	rows = GetSelectedRows(Angles)
1044	if not rows:
1045	return
1046	rows.sort()
1047	rows.reverse()
1048	for row in rows:
1049	angleList.remove(angleList[row])
1050	UpdateAngleRestr(angleRestData)
1051
1052	if AngleRestr.GetSizer():
1053	AngleRestr.GetSizer().Clear(True)
1054	mainSizer = wx.BoxSizer(wx.VERTICAL)
1055	mainSizer.Add((5,5),0)
1056	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,WACV)
1057
1058	angleList = angleRestData['Angles']
1059	if len(angleList):
1060	table = []
1061	rowLabels = []
1062	bad = []
1063	chisq = 0.
1064	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1065	if 'macro' in General['Type']:
1066	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1067	for i,[indx,ops,obs,esd] in enumerate(angleList):
1068	try:
1069	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1070	name = ''
1071	for atom in atoms:
1072	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1073	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1074	calc = G2mth.getRestAngle(XYZ,Amat)
1075	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1076	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1077	rowLabels.append(str(i))
1078	except KeyError:
1079	print ('** WARNING - missing atom - restraint deleted **')
1080	bad.append(i)
1081	else:
1082	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1083	for i,[indx,ops,obs,esd] in enumerate(angleList):
1084	try:
1085	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1086	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1087	'+('+ops[2]+')'
1088	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1089	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1090	calc = G2mth.getRestAngle(XYZ,Amat)
1091	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1092	table.append([name,calc,obs,esd,(obs-calc)/esd])
1093	rowLabels.append(str(i))
1094	except KeyError:
1095	print ('** WARNING - missing atom - restraint deleted **')
1096	bad.append(i)
1097	if len(bad):
1098	bad.reverse()
1099	for ibad in bad:
1100	del angleList[ibad]
1101	if len(angleList):
1102	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1103	Angles = G2G.GSGrid(AngleRestr)
1104	Angles.SetTable(angleTable, True)
1105	Angles.AutoSizeColumns(False)
1106	for r in range(len(angleList)):
1107	for c in [0,1,4]:
1108	Angles.SetReadOnly(r,c,True)
1109	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1110	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1111	if 'phoenix' in wx.version():
1112	Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1113	else:
1114	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1115	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1116	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1117	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1118	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1119	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1120	%(chisq,chisq/len(angleList))),0,WACV)
1121	Angles.SetScrollRate(10,10)
1122	Angles.SetMinSize((-1,300))
1123	mainSizer.Add(Angles,1,wx.EXPAND,1)
1124	else:
1125	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1126	else:
1127	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1128	wx.CallAfter(G2phsGUI.SetPhaseWindow,AngleRestr,mainSizer,Scroll=0)
1129
1130	def UpdatePlaneRestr(planeRestData):
1131
1132	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1133	for item in items:
1134	if item.GetLabel() in ['Change value']:
1135	item.Enable(False)
1136
1137	def OnCellChange(event):
1138	r,c = event.GetRow(),event.GetCol()
1139	try:
1140	new = float(planeTable.GetValue(r,c))
1141	if new <= 0.:
1142	raise ValueError
1143	planeRestData['Planes'][r][c] = new
1144	except ValueError:
1145	pass
1146	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1147
1148	def OnChangeEsd(event):
1149	rows = GetSelectedRows(Planes)
1150	if not rows:
1151	return
1152	Planes.ClearSelection()
1153	val = planeList[rows[0]][3]
1154	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1155	if dlg.ShowModal() == wx.ID_OK:
1156	parm = dlg.GetValue()
1157	for r in rows:
1158	planeRestData['Planes'][r][3] = parm
1159	dlg.Destroy()
1160	UpdatePlaneRestr(planeRestData)
1161
1162	def OnDeleteRestraint(event):
1163	rows = GetSelectedRows(Planes)
1164	if not rows:
1165	return
1166	rows.sort()
1167	rows.reverse()
1168	for row in rows:
1169	planeList.remove(planeList[row])
1170	UpdatePlaneRestr(planeRestData)
1171
1172	if PlaneRestr.GetSizer():
1173	PlaneRestr.GetSizer().Clear(True)
1174	mainSizer = wx.BoxSizer(wx.VERTICAL)
1175	mainSizer.Add((5,5),0)
1176	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,WACV)
1177
1178	planeList = planeRestData['Planes']
1179	if len(planeList):
1180	table = []
1181	rowLabels = []
1182	bad = []
1183	chisq = 0.
1184	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1185	if 'macro' in General['Type']:
1186	colLabels = ['(res) atom','calc','target','esd']
1187	for i,[indx,ops,obs,esd] in enumerate(planeList):
1188	try:
1189	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1190	name = ''
1191	for a,atom in enumerate(atoms):
1192	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1193	if (a+1)%3 == 0:
1194	name += '\n'
1195	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1196	calc = G2mth.getRestPlane(XYZ,Amat)
1197	chisq += planeRestData['wtFactor']((calc)/esd)*2
1198	table.append([name[:-3],calc,obs,esd])
1199	rowLabels.append(str(i))
1200	except KeyError:
1201	print ('** WARNING - missing atom - restraint deleted **')
1202	bad.append(i)
1203	else:
1204	colLabels = ['atom+SymOp','calc','target','esd']
1205	for i,[indx,ops,obs,esd] in enumerate(planeList):
1206	try:
1207	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1208	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1209	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1210	calc = G2mth.getRestPlane(XYZ,Amat)
1211	chisq += planeRestData['wtFactor']((calc)/esd)*2
1212	name = ''
1213	for a,atom in enumerate(atoms):
1214	name += atom+'+ ('+ops[a]+'),'
1215	if (a+1)%3 == 0:
1216	name += '\n'
1217	table.append([name[:-1],calc,obs,esd])
1218	rowLabels.append(str(i))
1219	except KeyError:
1220	print ('** WARNING - missing atom - restraint deleted **')
1221	bad.append(i)
1222	if len(bad):
1223	bad.reverse()
1224	for ibad in bad:
1225	del planeList[ibad]
1226	if len(planeList):
1227	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1228	Planes = G2G.GSGrid(PlaneRestr)
1229	Planes.SetTable(planeTable, True)
1230	Planes.AutoSizeColumns(False)
1231	Planes.AutoSizeRows(False)
1232	for r in range(len(planeList)):
1233	for c in range(3):
1234	Planes.SetReadOnly(r,c,True)
1235	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1236	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1237	if 'phoenix' in wx.version():
1238	Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1239	else:
1240	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1241	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1242	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1243	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1244	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1245	%(chisq,chisq/len(planeList))),0,WACV)
1246	Planes.SetScrollRate(10,10)
1247	Planes.SetMinSize((-1,300))
1248	mainSizer.Add(Planes,1,wx.EXPAND,1)
1249	else:
1250	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1251	else:
1252	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1253
1254	G2phsGUI.SetPhaseWindow(PlaneRestr,mainSizer,Scroll=0)
1255
1256	def UpdateChiralRestr(chiralRestData):
1257
1258	def OnCellChange(event):
1259	r,c = event.GetRow(),event.GetCol()
1260	try:
1261	new = float(volumeTable.GetValue(r,c))
1262	if new <= 0.:
1263	raise ValueError
1264	chiralRestData['Volumes'][r][c] = new
1265	except ValueError:
1266	pass
1267	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1268
1269	def OnDeleteRestraint(event):
1270	rows = GetSelectedRows(Volumes)
1271	if not rows:
1272	return
1273	rows.sort()
1274	rows.reverse()
1275	for row in rows:
1276	volumeList.remove(volumeList[row])
1277	UpdateChiralRestr(chiralRestData)
1278
1279	def OnChangeValue(event):
1280	rows = GetSelectedRows(Volumes)
1281	if not rows:
1282	return
1283	Volumes.ClearSelection()
1284	val = volumeList[rows[0]][2]
1285	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1286	if dlg.ShowModal() == wx.ID_OK:
1287	parm = dlg.GetValue()
1288	for r in rows:
1289	chiralRestData['Volumes'][r][2] = parm
1290	dlg.Destroy()
1291	UpdateChiralRestr(chiralRestData)
1292
1293	def OnChangeEsd(event):
1294	rows = GetSelectedRows(Volumes)
1295	if not rows:
1296	return
1297	Volumes.ClearSelection()
1298	val = volumeList[rows[0]][3]
1299	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1300	if dlg.ShowModal() == wx.ID_OK:
1301	parm = dlg.GetValue()
1302	for r in rows:
1303	chiralRestData['Volumes'][r][3] = parm
1304	dlg.Destroy()
1305	UpdateChiralRestr(chiralRestData)
1306
1307	if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True)
1308	mainSizer = wx.BoxSizer(wx.VERTICAL)
1309	mainSizer.Add((5,5),0)
1310	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,WACV)
1311
1312	volumeList = chiralRestData['Volumes']
1313	if len(volumeList):
1314	table = []
1315	rowLabels = []
1316	bad = []
1317	chisq = 0.
1318	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1319	if 'macro' in General['Type']:
1320	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1321	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1322	try:
1323	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1324	name = ''
1325	for atom in atoms:
1326	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1327	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1328	calc = G2mth.getRestChiral(XYZ,Amat)
1329	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1330	table.append([name,calc,obs,esd,(obs-calc)/esd])
1331	rowLabels.append(str(i))
1332	except KeyError:
1333	print ('** WARNING - missing atom - restraint deleted **')
1334	bad.append(i)
1335	else:
1336	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1337	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1338	try:
1339	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1340	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1341	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1342	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1343	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1344	calc = G2mth.getRestChiral(XYZ,Amat)
1345	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1346	table.append([name,calc,obs,esd,(obs-calc)/esd])
1347	rowLabels.append(str(i))
1348	except KeyError:
1349	print ('** WARNING - missing atom - restraint deleted **')
1350	bad.append(i)
1351	if len(bad):
1352	bad.reverse()
1353	for ibad in bad:
1354	del volumeList[ibad]
1355	if len(volumeList):
1356	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1357	Volumes = G2G.GSGrid(ChiralRestr)
1358	Volumes.SetTable(volumeTable, True)
1359	Volumes.AutoSizeColumns(False)
1360	for r in range(len(volumeList)):
1361	for c in [0,1,4]:
1362	Volumes.SetReadOnly(r,c,True)
1363	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1364	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1365	if 'phoenix' in wx.version():
1366	Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1367	else:
1368	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1369	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1370	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1371	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1372	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1373	%(chisq,chisq/len(volumeList))),0,WACV)
1374	Volumes.SetScrollRate(10,10)
1375	Volumes.SetMinSize((-1,300))
1376	mainSizer.Add(Volumes,1,wx.EXPAND,1)
1377	else:
1378	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1379	else:
1380	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1381
1382	G2phsGUI.SetPhaseWindow(ChiralRestr,mainSizer,Scroll=0)
1383
1384	def UpdateTorsionRestr(torsionRestData):
1385
1386	def OnCellChange(event):
1387	r,c = event.GetRow(),event.GetCol()
1388	try:
1389	new = float(torsionTable.GetValue(r,c))
1390	if new <= 0. or new > 5.:
1391	raise ValueError
1392	torsionRestData['Torsions'][r][3] = new #only esd is editable
1393	except ValueError:
1394	pass
1395	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1396
1397	def OnDeleteRestraint(event):
1398	rows = GetSelectedRows(TorsionRestr.Torsions)
1399	if not rows:
1400	return
1401	rows.sort()
1402	rows.reverse()
1403	for row in rows:
1404	torsionList.remove(torsionList[row])
1405	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1406
1407	def OnChangeEsd(event):
1408	rows = GetSelectedRows(TorsionRestr.Torsions)
1409	if not rows:
1410	return
1411	TorsionRestr.Torsions.ClearSelection()
1412	val = torsionList[rows[0]][4]
1413	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1414	if dlg.ShowModal() == wx.ID_OK:
1415	parm = dlg.GetValue()
1416	for r in rows:
1417	torsionRestData['Torsions'][r][4] = parm
1418	dlg.Destroy()
1419	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1420
1421	def coeffSizer():
1422	table = []
1423	rowLabels = []
1424	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1425	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1426	for item in coeffDict:
1427	rowLabels.append(item)
1428	table.append(coeffDict[item])
1429	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1430	Coeff = G2G.GSGrid(TorsionRestr)
1431	Coeff.SetScrollRate(0,10)
1432	Coeff.SetTable(coeffTable, True)
1433	Coeff.AutoSizeColumns(False)
1434	for r in range(len(coeffDict)):
1435	for c in range(9):
1436	Coeff.SetReadOnly(r,c,True)
1437	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1438	Coeff.SetMaxSize((-1,200))
1439	return Coeff
1440
1441	if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True)
1442	mainSizer = wx.BoxSizer(wx.VERTICAL)
1443	mainSizer.Add((5,5),0)
1444	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,WACV)
1445
1446	coeffDict = torsionRestData['Coeff']
1447	torsionList = torsionRestData['Torsions']
1448	if len(coeffDict):
1449	mainSizer.Add((5,5))
1450	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,WACV)
1451	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1452
1453	if len(torsionList):
1454	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion restraints:'),0,WACV)
1455	table = []
1456	rowLabels = []
1457	bad = []
1458	chisq = 0.
1459	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1460	if 'macro' in General['Type']:
1461	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1462	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1463	try:
1464	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1465	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1466	for atom in atoms:
1467	name += ' '+atom[3]
1468	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1469	tor = G2mth.getRestTorsion(XYZ,Amat)
1470	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1471	chisq += torsionRestData['wtFactor'](restr/esd)*2
1472	table.append([name,cofName,tor,calc,restr,esd])
1473	rowLabels.append(str(i))
1474	except KeyError:
1475	print ('** WARNING - missing atom - restraint deleted **')
1476	bad.append(i)
1477	if len(bad):
1478	bad.reverse()
1479	for ibad in bad:
1480	del torsionList[ibad]
1481	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1482	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1483	TorsionRestr.Torsions.SetTable(torsionTable, True)
1484	TorsionRestr.Torsions.AutoSizeColumns(False)
1485	for r in range(len(torsionList)):
1486	for c in range(5):
1487	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1488	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1489	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1490	if 'phoenix' in wx.version():
1491	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1492	else:
1493	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1494	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1495	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1496	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1497	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1498	%(chisq,chisq/len(torsionList))),0,WACV)
1499	TorsionRestr.Torsions.SetScrollRate(10,10)
1500	TorsionRestr.Torsions.SetMinSize((-1,300))
1501	mainSizer.Add(TorsionRestr.Torsions,1,wx.EXPAND,1)
1502
1503	else:
1504	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1505
1506	G2phsGUI.SetPhaseWindow(TorsionRestr,mainSizer,Scroll=0)
1507
1508	def UpdateRamaRestr(ramaRestData):
1509
1510	def OnCellChange(event):
1511	r,c = event.GetRow(),event.GetCol()
1512	try:
1513	new = float(ramaTable.GetValue(r,c))
1514	if new <= 0. or new > 5.:
1515	raise ValueError
1516	ramaRestData['Ramas'][r][4] = new #only esd is editable
1517	except ValueError:
1518	pass
1519	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1520
1521	def OnDeleteRestraint(event):
1522	rows = GetSelectedRows(RamaRestr.Ramas)
1523	if not rows:
1524	return
1525	rows.sort()
1526	rows.reverse()
1527	for row in rows:
1528	ramaList.remove(ramaList[row])
1529	UpdateRamaRestr(ramaRestData)
1530
1531	def OnChangeEsd(event):
1532	rows = GetSelectedRows(RamaRestr.Ramas)
1533	if not rows:
1534	return
1535	RamaRestr.Ramas.ClearSelection()
1536	val = ramaList[rows[0]][4]
1537	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1538	if dlg.ShowModal() == wx.ID_OK:
1539	parm = dlg.GetValue()
1540	for r in rows:
1541	ramaRestData['Ramas'][r][4] = parm
1542	dlg.Destroy()
1543	UpdateRamaRestr(ramaRestData)
1544
1545	def coeffSizer():
1546	table = []
1547	rowLabels = []
1548	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1549	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1550	for item in coeffDict:
1551	for i,term in enumerate(coeffDict[item]):
1552	rowLabels.append(item+' term:'+str(i))
1553	table.append(term)
1554	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1555	Coeff = G2G.GSGrid(RamaRestr)
1556	Coeff.SetScrollRate(0,10)
1557	Coeff.SetTable(coeffTable, True)
1558	Coeff.AutoSizeColumns(False)
1559	for r in range(Coeff.GetNumberRows()):
1560	for c in range(6):
1561	Coeff.SetReadOnly(r,c,True)
1562	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1563	Coeff.SetMaxSize((-1,200))
1564	return Coeff
1565
1566	if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True)
1567	mainSizer = wx.BoxSizer(wx.VERTICAL)
1568	mainSizer.Add((5,5),0)
1569	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,WACV)
1570	ramaList = ramaRestData['Ramas']
1571	coeffDict = ramaRestData['Coeff']
1572	if len(coeffDict):
1573	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,WACV)
1574	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1575
1576	if len(ramaList):
1577	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,WACV)
1578	table = []
1579	rowLabels = []
1580	bad = []
1581	chisq = 0.
1582	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1583	if 'macro' in General['Type']:
1584	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1585	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1586	try:
1587	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1588	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1589	for atom in atoms:
1590	name += ' '+atom[3]
1591	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1592	phi,psi = G2mth.getRestRama(XYZ,Amat)
1593	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1594	chisq += ramaRestData['wtFactor'](restr/esd)*2
1595	table.append([name,cofName,phi,psi,calc,restr,esd])
1596	rowLabels.append(str(i))
1597	except KeyError:
1598	print ('** WARNING - missing atom - restraint deleted **')
1599	bad.append(i)
1600	if len(bad):
1601	bad.reverse()
1602	for ibad in bad:
1603	del ramaList[ibad]
1604	if len(ramaList):
1605	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1606	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1607	RamaRestr.Ramas.SetTable(ramaTable, True)
1608	RamaRestr.Ramas.AutoSizeColumns(False)
1609	for r in range(len(ramaList)):
1610	for c in range(6):
1611	RamaRestr.Ramas.SetReadOnly(r,c,True)
1612	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1613	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1614	if 'phoenix' in wx.version():
1615	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1616	else:
1617	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1618	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1619	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1620	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1621	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1622	%(chisq,chisq/len(ramaList))),0,WACV)
1623	RamaRestr.Ramas.SetScrollRate(10,10)
1624	RamaRestr.Ramas.SetMinSize((-1,300))
1625	mainSizer.Add(RamaRestr.Ramas,1,wx.EXPAND,1)
1626	else:
1627	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1628
1629	G2phsGUI.SetPhaseWindow(RamaRestr,mainSizer,Scroll=0)
1630
1631	def UpdateChemcompRestr(chemcompRestData):
1632
1633	def OnCellChange(event):
1634	r,c = event.GetRow(),event.GetCol()
1635	rowLabl = ChemComps.GetRowLabelValue(r)
1636	row = int(rowLabl.split(':')[1])
1637	if 'Restr' in rowLabl:
1638	try:
1639	new = float(chemcompTable.GetValue(r,c))
1640	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1641	except ValueError:
1642	pass
1643	else:
1644	try:
1645	new = float(chemcompTable.GetValue(r,c))
1646	id = int(rowLabl.split(':')[2])
1647	chemcompRestData['Sites'][row][1][id] = new #only factor
1648	except ValueError:
1649	pass
1650	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1651
1652	def OnDeleteRestraint(event):
1653	#rows = GetSelectedRows()
1654	rows = ChemComps.GetSelectedRows()
1655	if not rows:
1656	return
1657	rowLabl = ChemComps.GetRowLabelValue(r)
1658	row = int(rowLabl.split(':')[1])
1659	if 'Restr' in rowLabl:
1660	del chemcompList[row]
1661	else:
1662	term = int(rowLabl.split(':')[2])
1663	del chemcompList[row][0][term]
1664	del chemcompList[row][1][term]
1665	UpdateChemcompRestr(chemcompRestData)
1666
1667	def OnChangeValue(event):
1668	rows = GetSelectedRows(ChemComps)
1669	if not rows:
1670	return
1671	ChemComps.ClearSelection()
1672	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1673	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1674	if dlg.ShowModal() == wx.ID_OK:
1675	parm = dlg.GetValue()
1676	for r in rows:
1677	rowLabl = ChemComps.GetRowLabelValue(r)
1678	if 'term' in rowLabl:
1679	items = rowLabl.split(':')
1680	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1681	dlg.Destroy()
1682	UpdateChemcompRestr(chemcompRestData)
1683
1684	if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True)
1685	mainSizer = wx.BoxSizer(wx.VERTICAL)
1686	mainSizer.Add((5,5),0)
1687	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,WACV)
1688	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1689	'NB: The chemical restraint sum is over the unit cell contents'),0,WACV)
1690	mainSizer.Add((5,5),0)
1691
1692	chemcompList = chemcompRestData['Sites']
1693	if len(chemcompList):
1694	table = []
1695	rowLabels = []
1696	bad = []
1697	chisq = 0.
1698	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1699	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1700	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1701	try:
1702	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1703	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1704	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1705	mulfrac = mul*frac
1706	calcs = mulfracfactors
1707	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1708	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1709	table.append([atom,mf,fr,clc,'',''])
1710	rowLabels.append('term:'+str(i)+':'+str(iatm))
1711	table.append(['Sum','','',np.sum(calcs),obs,esd])
1712	rowLabels.append('Restr:'+str(i))
1713	except KeyError:
1714	print ('** WARNING - missing atom - restraint deleted **')
1715	bad.append(i)
1716	if len(bad):
1717	bad.reverse()
1718	for ibad in bad:
1719	del chemcompList[ibad]
1720	if len(chemcompList):
1721	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1722	ChemComps = G2G.GSGrid(ChemCompRestr)
1723	ChemComps.SetTable(chemcompTable, True)
1724	ChemComps.AutoSizeColumns(False)
1725	for r in range(chemcompTable.GetNumberRows()):
1726	for c in range(2):
1727	ChemComps.SetReadOnly(r,c,True)
1728	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1729	if 'Restr' in ChemComps.GetRowLabelValue(r):
1730	for c in range(4):
1731	ChemComps.SetReadOnly(r,c,True)
1732	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1733	for c in [1,2]:
1734	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1735	else:
1736	for c in [3,4,5]:
1737	ChemComps.SetReadOnly(r,c,True)
1738	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1739	for c in [4,5]:
1740	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1741
1742	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1743	if 'phoenix' in wx.version():
1744	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1745	else:
1746	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1747	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1748	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1749	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1750	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1751	%(chisq,chisq/len(chemcompList))),0,WACV)
1752	mainSizer.Add(ChemComps,0,)
1753	else:
1754	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1755	else:
1756	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1757
1758	G2phsGUI.SetPhaseWindow(ChemCompRestr,mainSizer,Scroll=0)
1759
1760	def UpdateTextureRestr(textureRestData):
1761
1762	def OnDeleteRestraint(event):
1763	rows = GetSelectedRows(Textures)
1764	if not rows:
1765	return
1766	rows.sort()
1767	rows.reverse()
1768	for row in rows:
1769	textureList.remove(textureList[row])
1770	wx.CallAfter(UpdateTextureRestr,textureRestData)
1771
1772	def OnCellChange(event):
1773	r,c = event.GetRow(),event.GetCol()
1774	try:
1775	if c == 1: #grid size
1776	new = int(textureTable.GetValue(r,c))
1777	if new < 6 or new > 24:
1778	raise ValueError
1779	elif c in [2,4]: #esds
1780	new = float(textureTable.GetValue(r,c))
1781	if new < -1. or new > 2.:
1782	raise ValueError
1783	else:
1784	new = textureTable.GetValue(r,c)
1785	textureRestData['HKLs'][r][c] = new
1786	except ValueError:
1787	pass
1788	wx.CallAfter(UpdateTextureRestr,textureRestData)
1789
1790	if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True)
1791	mainSizer = wx.BoxSizer(wx.VERTICAL)
1792	mainSizer.Add((5,5),0)
1793	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,WACV)
1794	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1795	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1796	' "unit esd" gives a bias toward a flatter polefigure'),0,WACV)
1797	mainSizer.Add((5,5),0)
1798
1799	textureList = textureRestData['HKLs']
1800	if len(textureList):
1801	table = []
1802	rowLabels = []
1803	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1804	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1805	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1806	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1807	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1808	rowLabels.append(str(i))
1809	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1810	Textures = G2G.GSGrid(TextureRestr)
1811	Textures.SetTable(textureTable, True)
1812	Textures.AutoSizeColumns(False)
1813	for r in range(len(textureList)):
1814	Textures.SetReadOnly(r,0,True)
1815	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1816	if not textureTable.GetValue(r,3):
1817	Textures.SetReadOnly(r,4,True)
1818	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1819	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1820	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1821	if 'phoenix' in wx.version():
1822	Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1823	else:
1824	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1825	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1826	mainSizer.Add(Textures,0,)
1827	else:
1828	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1829	G2phsGUI.SetPhaseWindow(TextureRestr,mainSizer,Scroll=0)
1830
1831	def OnPageChanged(event):
1832	page = event.GetSelection()
1833	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1834	text = G2frame.restrBook.GetPageText(page)
1835	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change value')
1836	if text == 'Bond':
1837	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1838	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1839	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1840	bondRestData = restrData['Bond']
1841	UpdateBondRestr(bondRestData)
1842	elif text == 'Angle':
1843	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1844	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1845	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1846	angleRestData = restrData['Angle']
1847	UpdateAngleRestr(angleRestData)
1848	elif text == 'Plane':
1849	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1850	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1851	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1852	planeRestData = restrData['Plane']
1853	UpdatePlaneRestr(planeRestData)
1854	elif text == 'Chiral':
1855	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1856	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1857	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1858	chiralRestData = restrData['Chiral']
1859	UpdateChiralRestr(chiralRestData)
1860	elif text == 'Torsion':
1861	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1862	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1863	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1864	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1865	torsionRestData = restrData['Torsion']
1866	UpdateTorsionRestr(torsionRestData)
1867	elif text == 'Ramachandran':
1868	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1869	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
1870	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
1871	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
1872	ramaRestData = restrData['Rama']
1873	UpdateRamaRestr(ramaRestData)
1874	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1875	elif text == 'Chem. comp.':
1876	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1877	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1878	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change factor')
1879	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1880	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
1881	chemcompRestData = restrData['ChemComp']
1882	UpdateChemcompRestr(chemcompRestData)
1883	elif text == 'Texture':
1884	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1885	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
1886	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
1887	textureRestData = restrData['Texture']
1888	UpdateTextureRestr(textureRestData)
1889	event.Skip()
1890
1891	# def RaisePage(event):
1892	# 'Respond to a "select tab" menu button'
1893	# # class PseudoEvent(object):
1894	# # def __init__(self,page): self.page = page
1895	# # def Skip(self): pass
1896	# # def GetSelection(self): return self.page
1897	# try:
1898	# i = tabIndex.get(event.GetId())
1899	# G2frame.restrBook.SetSelection(i)
1900	# #OnPageChanged(PseudoEvent(i))
1901	# except ValueError:
1902	# print('Unexpected event in RaisePage')
1903	#
1904	def OnSelectPage(event):
1905	'Called when an item is selected from the Select page menu'
1906	# lookup the menu item that called us and get its text
1907	tabname = TabSelectionIdDict.get(event.GetId())
1908	if not tabname:
1909	print ('Warning: menu item not in dict! id= %d'%event.GetId())
1910	return
1911	# find the matching tab
1912	for PageNum in range(G2frame.restrBook.GetPageCount()):
1913	if tabname == G2frame.restrBook.GetPageText(PageNum):
1914	G2frame.restrBook.SetSelection(PageNum)
1915	return
1916	else:
1917	print ("Warning: tab "+tabname+" was not found")
1918
1919	# UpdateRestraints execution starts here
1920	if not Phases:
1921	print ('There are no phases to form restraints')
1922	return
1923	if not len(Phases):
1924	print ('There are no phases to form restraints')
1925	return
1926	phasedata = Phases[phaseName]
1927	if phaseName not in data:
1928	data[phaseName] = {}
1929	restrData = data[phaseName]
1930	if 'Bond' not in restrData:
1931	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
1932	if 'Angle' not in restrData:
1933	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
1934	if 'Plane' not in restrData:
1935	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
1936	if 'Chiral' not in restrData:
1937	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
1938	if 'Torsion' not in restrData:
1939	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
1940	if 'Rama' not in restrData:
1941	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
1942	if 'Texture' not in restrData:
1943	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
1944	if 'ChemComp' not in restrData:
1945	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
1946	General = phasedata['General']
1947	Cell = General['Cell'][1:7] #skip flag & volume
1948	Amat,Bmat = G2lat.cell2AB(Cell)
1949	SGData = General['SGData']
1950	cx,ct,cs,cia = General['AtomPtrs']
1951	Atoms = phasedata['Atoms']
1952	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
1953	if 'macro' in General['Type']:
1954	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3].ljust(4) for atom in Atoms]
1955	Ids = []
1956	Coords = []
1957	Types = []
1958	else:
1959	Names = ['all '+ name for name in General['AtomTypes']]
1960	iBeg = len(Names)
1961	Types = [name for name in General['AtomTypes']]
1962	Coords = [ [] for type in Types]
1963	Ids = [ 0 for type in Types]
1964	Names += [atom[ct-1] for atom in Atoms]
1965	Types += [atom[ct] for atom in Atoms]
1966	Coords += [atom[cx:cx+3] for atom in Atoms]
1967	Ids += [atom[cia+8] for atom in Atoms]
1968	rama = G2data.ramachandranDist['All']
1969	ramaName = 'All'
1970	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1971	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTSELPHASE,False)
1972	if len(Phases) > 1:
1973	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTSELPHASE,True)
1974	G2frame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2G.wxID_RESTSELPHASE)
1975	G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2G.wxID_RESTRAINTADD)
1976	if 'macro' in phasedata['General']['Type']:
1977	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,True)
1978	G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2G.wxID_AARESTRAINTADD)
1979	G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2G.wxID_AARESTRAINTPLOT)
1980
1981	# GUI defined here
1982	#G2frame.SetTitle('restraints for '+phaseName)
1983	#G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1984	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1985	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
1986	# clear menu and menu pointers
1987	Pages = []
1988
1989	txt = 'Bond'
1990	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
1991	G2frame.restrBook.AddPage(BondRestr,txt)
1992	Pages.append(txt)
1993
1994	txt = 'Angle'
1995	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
1996	G2frame.restrBook.AddPage(AngleRestr,txt)
1997	Pages.append(txt)
1998
1999	txt = 'Plane'
2000	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
2001	G2frame.restrBook.AddPage(PlaneRestr,txt)
2002	Pages.append(txt)
2003
2004	txt = 'Chiral'
2005	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
2006	G2frame.restrBook.AddPage(ChiralRestr,txt)
2007	Pages.append(txt)
2008
2009	if 'macro' in General['Type']:
2010	txt = 'Torsion'
2011	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
2012	G2frame.restrBook.AddPage(TorsionRestr,txt)
2013	Pages.append(txt)
2014
2015	txt = 'Ramachandran'
2016	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
2017	G2frame.restrBook.AddPage(RamaRestr,txt)
2018	Pages.append(txt)
2019
2020	txt = 'Chem. comp.'
2021	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
2022	G2frame.restrBook.AddPage(ChemCompRestr,txt)
2023	Pages.append(txt)
2024
2025	if General['SH Texture']['Order']:
2026	txt = 'Texture'
2027	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
2028	G2frame.restrBook.AddPage(TextureRestr,txt)
2029	Pages.append(txt)
2030
2031	UpdateBondRestr(restrData['Bond'])
2032
2033	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2034
2035	# fill page selection menu
2036	menu = G2frame.dataWindow.RestraintTab
2037	for page in Pages:
2038	if menu.FindItem(page) >= 0: continue # is tab already in menu?
2039	Id = wx.NewId()
2040	TabSelectionIdDict[Id] = page
2041	menu.Append(Id,page,'')
2042	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)

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