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source: trunk/GSASIIrestrGUI.py @ 4937

Last change on this file since 4937 was 4914, checked in by toby, 4 years ago
ignore & highlight bad General Restraints; minor GUI fixes
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File size: 106.5 KB

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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2021-05-25 19:37:39 +0000 (Tue, 25 May 2021) $
5	# $Author: vondreele $
6	# $Revision: 4914 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 4914 2021-05-25 19:37:39Z 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: 4914 $")
25	import GSASIImath as G2mth
26	import GSASIIlattice as G2lat
27	import GSASIIspc as G2spc
28	import GSASIIdataGUI as G2gd
29	import GSASIIplot as G2plt
30	import GSASIIdata as G2data
31	import GSASIIctrlGUI as G2G
32	import GSASIIphsGUI as G2phsGUI
33	import GSASIIobj as G2obj
34	import GSASIIconstrGUI as G2cnstG
35	import GSASIIexprGUI as G2exG
36
37	try:
38	wx.NewIdRef
39	wx.NewId = wx.NewIdRef
40	except AttributeError:
41	pass
42
43	WACV = wx.ALIGN_CENTER_VERTICAL
44	VERY_LIGHT_GREY = wx.Colour(235,235,235)
45	VERY_YELLOW = wx.Colour(255,255,0)
46	TabSelectionIdDict = {}
47
48	################################################################################
49	##### Restraints
50	################################################################################
51	def GetSelectedRows(widget,lbl='edit',G2frame=None):
52	'''Returns a list of selected rows. Rows can be selected, blocks of cells
53	or individual cells can be selected. The column for selected cells is ignored.
54	'''
55	try:
56	rows = widget.GetSelectedRows()
57	if rows: return rows
58
59	top = widget.GetSelectionBlockTopLeft()
60	bot = widget.GetSelectionBlockBottomRight()
61	if top and bot:
62	rows = range(top[0][0],bot[0][0]+1)
63	if rows: return rows
64
65	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
66	if rows: return rows
67
68	choices = ["{}: {}".format(widget.GetRowLabelValue(i),widget.GetCellValue(i,0))
69	for i in range(widget.GetNumberRows())]
70	try:
71	dlg = G2G.G2MultiChoiceDialog(G2frame,'Restraints to '+lbl,
72	'Select restraints',choices)
73	if dlg.ShowModal() != wx.ID_OK: return
74	return dlg.GetSelections()
75	finally:
76	dlg.Destroy()
77	except:
78	return
79
80	def UpdateRestraints(G2frame,data,phaseName):
81	'''Respond to selection of the Restraints item on the
82	data tree
83	'''
84	# global Pages
85
86	def getMacroFile(macName):
87	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
88	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
89	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
90	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
91	try:
92	macro = ''
93	if dlg.ShowModal() == wx.ID_OK:
94	macfile = dlg.GetPath()
95	macro = open(macfile,'r')
96	head = macro.readline()
97	if macName not in head:
98	print (head)
99	print ('** ERROR - wrong restraint macro file selected, try again **')
100	macro = []
101	finally:
102	dlg.Destroy()
103	return macro #advanced past 1st line
104
105	def getMOGULFile():
106	dlg = wx.FileDialog(G2frame,message='Choose MOGUL csv file',
107	defaultDir='.',defaultFile="",wildcard="MOGUL csv file (.csv)\|.csv",
108	style=wx.FD_OPEN \| wx.FD_CHANGE_DIR)
109	try:
110	mogul = ''
111	if dlg.ShowModal() == wx.ID_OK:
112	csvfile = dlg.GetPath()
113	mogul = open(csvfile,'r')
114	head = mogul.readline()
115	if 'Type' not in head:
116	print (head)
117	print ('** ERROR - not a MOGUL csv file selected, try again **')
118	mogul = []
119	finally:
120	dlg.Destroy()
121	return mogul #advanced past 1st line
122
123	def OnPlotAARestraint(event):
124	page = G2frame.restrBook.GetSelection()
125	if 'Torsion' in G2frame.restrBook.GetPageText(page):
126	torNames = []
127	torNames += list(restrData['Torsion']['Coeff'].keys())
128	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
129	try:
130	if dlg.ShowModal() == wx.ID_OK:
131	torName = torNames[dlg.GetSelection()]
132	torsion = G2data.torsionDist[torName]
133	torCoeff = restrData['Torsion']['Coeff'][torName]
134	torList = restrData['Torsion']['Torsions']
135	Names = []
136	Angles = []
137	for i,[indx,ops,cofName,esd] in enumerate(torList):
138	if cofName == torName:
139	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
140	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
141	for atom in atoms:
142	name += ' '+atom[3]
143	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
144	angle = G2mth.getRestTorsion(XYZ,Amat)
145	Angles.append(angle)
146	Names.append(name)
147	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
148	finally:
149	dlg.Destroy()
150
151	elif 'Rama' in G2frame.restrBook.GetPageText(page):
152	ramaNames = ['All',]
153	ramaNames += list(restrData['Rama']['Coeff'].keys())
154	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
155	try:
156	if dlg.ShowModal() == wx.ID_OK:
157	ramaName = ramaNames[dlg.GetSelection()]
158	rama = G2data.ramachandranDist[ramaName]
159	ramaCoeff = []
160	if ramaName != 'All':
161	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
162	ramaList = restrData['Rama']['Ramas']
163	Names = []
164	PhiPsi = []
165	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
166	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
167	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
168	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
169	for atom in atoms:
170	name += ' '+atom[3]
171	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
172	phi,psi = G2mth.getRestRama(XYZ,Amat)
173	PhiPsi.append([phi,psi])
174	Names.append(name)
175	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
176	finally:
177	dlg.Destroy()
178
179	def SetupParmDict(G2frame):
180	'''Creates a parameter dict with variable names as keys and
181	numerical values (only)
182	'''
183	G2cnstG.CheckAllScalePhaseFractions(G2frame)
184	try:
185	parmDict,varyList = G2frame.MakeLSParmDict()
186	except:
187	print('Error retrieving parameters')
188	return {}
189	return {i:parmDict[i][0] for i in parmDict}
190
191	def OnAddRestraint(event):
192	'''Adds a restraint depending on which tab is currently displayed'''
193	page = G2frame.restrBook.GetSelection()
194	if 'Bond' in G2frame.restrBook.GetPageText(page):
195	AddBondRestraint(restrData['Bond'])
196	elif 'Angle' in G2frame.restrBook.GetPageText(page):
197	AddAngleRestraint(restrData['Angle'])
198	elif 'Plane' in G2frame.restrBook.GetPageText(page):
199	AddPlaneRestraint(restrData['Plane'])
200	elif 'Chem' in G2frame.restrBook.GetPageText(page):
201	AddChemCompRestraint(restrData['ChemComp'])
202	elif 'Texture' in G2frame.restrBook.GetPageText(page):
203	AddTextureRestraint(restrData['Texture'])
204	elif 'General' in G2frame.restrBook.GetPageText(page):
205	parmDict = SetupParmDict(G2frame)
206	dlg = G2exG.ExpressionDialog(G2frame,parmDict,
207	header="Create a restraint expression",
208	fit=False,wildCard=G2frame.testSeqRefineMode())
209	restobj = dlg.Show(True)
210	if restobj:
211	restrData['General']['General'].append([restobj,0.0,1.0])
212	wx.CallAfter(UpdateGeneralRestr,restrData['General'])
213
214	def OnAddAARestraint(event):
215	page = G2frame.restrBook.GetSelection()
216	if 'Bond' in G2frame.restrBook.GetPageText(page):
217	AddAABondRestraint(restrData['Bond'])
218	elif 'Angle' in G2frame.restrBook.GetPageText(page):
219	AddAAAngleRestraint(restrData['Angle'])
220	elif 'Plane' in G2frame.restrBook.GetPageText(page):
221	AddAAPlaneRestraint(restrData['Plane'])
222	elif 'Chiral' in G2frame.restrBook.GetPageText(page):
223	AddAAChiralRestraint(restrData['Chiral'])
224	elif 'Torsion' in G2frame.restrBook.GetPageText(page):
225	AddAATorsionRestraint(restrData['Torsion'])
226	elif 'Rama' in G2frame.restrBook.GetPageText(page):
227	AddAARamaRestraint(restrData['Rama'])
228
229	def OnUseMogul(event):
230	page = G2frame.restrBook.GetSelection()
231	if 'Bond' in G2frame.restrBook.GetPageText(page):
232	AddMogulBondRestraint(restrData['Bond'])
233	elif 'Angle' in G2frame.restrBook.GetPageText(page):
234	AddMogulAngleRestraint(restrData['Angle'])
235
236	def makeChains(Names,Ids):
237	Chains = {}
238	atoms = zip(Names,Ids)
239	for name,Id in atoms:
240	items = name.split(' ',2)
241	rnum,res = items[0].split(':')
242	rnum = int(rnum)
243	if items[1] not in Chains:
244	Residues = {}
245	Chains[items[1]] = Residues
246	if rnum not in Residues:
247	Residues[rnum] = [[],[]]
248	if items[2][3] in [' ','A']:
249	Residues[rnum][0].append([res,items[2],Id])
250	if items[2][3] in [' ','B']:
251	Residues[rnum][1].append([res,items[2],Id])
252	return Chains
253
254	def AddBondRestraint(bondRestData):
255	Lists = {'origin':[],'target':[]}
256	for listName in ['origin','target']:
257	dlg = G2G.G2MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
258	'Select bond restraint '+listName+' atoms',Names)
259	if dlg.ShowModal() == wx.ID_OK:
260	sel = dlg.GetSelections()
261	for x in sel:
262	if 'all' in Names[x]:
263	allType = Types[x]
264	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
265	if Type == allType and 'all' not in name:
266	Lists[listName].append([Id,Type,coords])
267	else:
268	Lists[listName].append([Ids[x],Types[x],Coords[x],])
269	else:
270	break
271	if len(Lists['origin']) and len(Lists['target']):
272	bond = 1.54
273	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
274	if dlg.ShowModal() == wx.ID_OK:
275	bond = dlg.GetValue()
276	dlg.Destroy()
277	Factor = bondRestData['Range']
278	indices = (-2,-1,0,1,2)
279	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
280	origAtoms = Lists['origin']
281	targAtoms = Lists['target']
282	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
283	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
284	try:
285	Norig = 0
286	for Oid,Otype,Ocoord in origAtoms:
287	Norig += 1
288	dlg.Update(Norig)
289	for Tid,Ttype,Tcoord in targAtoms:
290	if 'macro' in General['Type']:
291	result = [[Tcoord,1,[0,0,0],[]],]
292	else:
293	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
294	for Txyz,Top,Tunit,Spn in result:
295	Dx = (Txyz-np.array(Ocoord))+Units
296	dx = np.inner(Amat,Dx)
297	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
298	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
299	if np.any(IndB):
300	for indb in IndB:
301	for i in range(len(indb)):
302	unit = Units[indb][i]+Tunit
303	if np.any(unit):
304	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
305	else:
306	Topstr = str(Top)
307	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
308	if newBond not in bondRestData['Bonds']:
309	bondRestData['Bonds'].append(newBond)
310	finally:
311	dlg.Destroy()
312	UpdateBondRestr(bondRestData)
313
314	def AddAABondRestraint(bondRestData):
315	macro = getMacroFile('bond')
316	if not macro:
317	return
318	macStr = macro.readline()
319	atoms = zip(Names,Coords,Ids)
320	Factor = bondRestData['Range']
321	while macStr:
322	items = macStr.split()
323	if 'F' in items[0]:
324	restrData['Bond']['wtFactor'] = float(items[1])
325	elif 'S' in items[0]:
326	oIds = []
327	oCoords = []
328	oDis = []
329	tIds = []
330	tCoords = []
331	tDis = []
332	res = items[1]
333	dist = float(items[2])
334	esd = float(items[3])
335	oAtm,tAtm = items[4:6]
336	for Name,coords,Id in atoms:
337	names = Name.split(' ',2)
338	if res == '*' or res in names[0]:
339	if oAtm.ljust(3) == names[2][:3]:
340	oIds.append(Id)
341	oCoords.append(np.array(coords))
342	oDis.append(names[2][3])
343	if tAtm.ljust(3) == names[2][:3]:
344	tIds.append(Id)
345	tCoords.append(np.array(coords))
346	tDis.append(names[2][3])
347	for i,[oId,oCoord,odis] in enumerate(zip(oIds,oCoords,oDis)):
348	for tId,tCoord,tdis in list(zip(tIds,tCoords,tDis))[i:]:
349	if odis+tdis in ['AB','BA']:
350	continue
351	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
352	if dist/Factor < obsd < dist*Factor:
353	newBond = [[oId,tId],['1','1'],dist,esd]
354	if newBond not in bondRestData['Bonds']:
355	bondRestData['Bonds'].append(newBond)
356	macStr = macro.readline()
357	macro.close()
358	print(' Found %d bond restraints'%len(bondRestData['Bonds']))
359	UpdateBondRestr(bondRestData)
360
361	def AddMogulBondRestraint(bondRestData):
362	mogul = getMOGULFile()
363	for line in mogul:
364	items = line.split(',')
365	if 'bond' == items[0]:
366	oName,tName = items[2].split()
367	oInd = Names.index(oName)
368	tInd = Names.index(tName)
369	if items[3] != 'No hits':
370	dist = float(items[6])
371	esd = float(items[7])
372	else:
373	dist = float(items[5])
374	esd = 0.02
375	newBond = [[Ids[oInd],Ids[tInd]],['1','1'],dist,esd]
376	if newBond not in bondRestData['Bonds']:
377	bondRestData['Bonds'].append(newBond)
378	UpdateBondRestr(bondRestData)
379
380	def AddAngleRestraint(angleRestData):
381	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
382	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
383	for listName in ['A-atom','B-atom']:
384	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
385	'Select angle restraint '+listName,Names)
386	if dlg.ShowModal() == wx.ID_OK:
387	sel = dlg.GetSelections()
388	for x in sel:
389	if 'all' in Names[x]:
390	allType = Types[x]
391	for name,Type,coords,Id in zip(Names,Types,Coords,Ids):
392	if Type == allType and 'all' not in name:
393	if 'A' in listName:
394	Lists[listName].append(Type)
395	else:
396	Lists[listName].append([Id,Type,coords])
397	else:
398	if 'A' in listName:
399	Lists[listName].append(Types[x])
400	else:
401	Lists[listName].append([Ids[x],Types[x],Coords[x],])
402	else:
403	break
404	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
405	if len(Lists['B-atom']):
406	value = 109.54
407	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
408	if dlg.ShowModal() == wx.ID_OK:
409	value = dlg.GetValue()
410	dlg.Destroy()
411
412	Factor = angleRestData['Range']
413	indices = (-2,-1,0,1,2)
414	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
415	VectA = []
416	for Oid,Otype,Ocoord in Lists['B-atom']:
417	IndBlist = []
418	VectB = []
419	for Tid,Ttype,Tcoord in targAtoms:
420	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
421	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
422	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
423	for Txyz,Top,Tunit,Spn in result:
424	Dx = (Txyz-Ocoord)+Units
425	dx = np.inner(Amat,Dx)
426	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
427	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
428	if np.any(IndB):
429	for indb in IndB:
430	for i in range(len(indb)):
431	if str(dx.T[indb][i]) not in IndBlist:
432	IndBlist.append(str(dx.T[indb][i]))
433	unit = Units[indb][i]+Tunit
434	if np.any(unit):
435	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
436	else:
437	Topstr = str(Top)
438	Dist = ma.getdata(dist[indb])[i]
439	if (Dist-AsumR) <= 0.:
440	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
441	VectA.append(VectB)
442	for Vects in VectA:
443	for i,vecta in enumerate(Vects):
444	for vectb in Vects[:i]:
445	if vecta[3] in Lists['A-atom']:
446	ids = [vecta[4],vecta[0],vectb[4]]
447	ops = [vecta[5],vecta[1],vectb[5]]
448	angle = [ids,ops,value,1.0]
449	if angle not in angleRestData['Angles']:
450	angleRestData['Angles'].append(angle)
451	UpdateAngleRestr(angleRestData)
452
453	def AddAAAngleRestraint(angleRestData):
454	macro = getMacroFile('angle')
455	if not macro:
456	return
457	Chains = makeChains(Names,Ids)
458	macStr = macro.readline()
459	while macStr:
460	items = macStr.split()
461	if 'F' in items[0]:
462	restrData['Angle']['wtFactor'] = float(items[1])
463	elif 'S' in items[0]:
464	Res = items[1]
465	Value = float(items[2])
466	Esd = float(items[3])
467	Atms = items[4:7]
468	pAtms = ['','','']
469	for i,atm in enumerate(Atms):
470	if '+' in atm:
471	pAtms[i] = atm.strip('+')
472	ids = [0,0,0]
473	chains = list(Chains.keys())
474	chains.sort()
475	for chain in chains:
476	residues = list(Chains[chain].keys())
477	residues.sort()
478	for residue in residues:
479	for ires in [0,1]:
480	if Res != '*': #works with disordered res
481	for res,name,Id in Chains[chain][residue][ires]:
482	if Res == res:
483	try:
484	ipos = Atms.index(name[:3].strip())
485	ids[ipos] = Id
486	except ValueError:
487	continue
488	else:
489	try:
490	for res,name,Id in Chains[chain][residue][ires]:
491	try:
492	ipos = Atms.index(name[:3].strip())
493	ids[ipos] = Id
494	except ValueError:
495	continue
496	for res,name,Id in Chains[chain][residue+1][ires]:
497	try:
498	ipos = pAtms.index(name[:3].strip())
499	ids[ipos] = Id
500	except ValueError:
501	continue
502	except KeyError:
503	continue
504	if all(ids):
505	angle = [list(ids),['1','1','1'],Value,Esd]
506	if angle not in angleRestData['Angles']:
507	angleRestData['Angles'].append(angle)
508	ids = [0,0,0]
509	macStr = macro.readline()
510	macro.close()
511	print(' Found %d angle restraints'%len(angleRestData['Angles']))
512	UpdateAngleRestr(angleRestData)
513
514	def AddMogulAngleRestraint(angleRestData):
515	mogul = getMOGULFile()
516	for line in mogul:
517	items = line.split(',')
518	if 'angle' == items[0]:
519	aName,bName,cName = items[2].split()
520	aInd = Names.index(aName)
521	bInd = Names.index(bName)
522	cInd = Names.index(cName)
523	if items[3] != 'No hits':
524	angle = float(items[6])
525	esd = float(items[7])
526	else:
527	angle = float(items[5])
528	esd = 2.00
529	newAngle = [[Ids[aInd],Ids[bInd],Ids[cInd]],['1','1','1'],angle,esd]
530	if newAngle not in angleRestData['Angles']:
531	angleRestData['Angles'].append(newAngle)
532	UpdateAngleRestr(angleRestData)
533
534	def AddPlaneRestraint(restrData):
535	ids = []
536	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
537	'Select 4+ atoms',Names[iBeg:])
538	if dlg.ShowModal() == wx.ID_OK:
539	sel = dlg.GetSelections()
540	if len(sel) > 3:
541	for x in sel:
542	ids.append(Ids[x+iBeg])
543	ops = ['1' for i in range(len(sel))]
544	plane = [ids,ops,0.0,0.01]
545	if plane not in restrData['Planes']:
546	restrData['Planes'].append(plane)
547	else:
548	print ('** ERROR - not enough atoms for a plane restraint - try again **')
549	UpdatePlaneRestr(restrData)
550
551	def AddAAPlaneRestraint(planeRestData):
552	macro = getMacroFile('plane')
553	if not macro:
554	return
555	Chains = makeChains(Names,Ids)
556	macStr = macro.readline()
557	while macStr:
558	items = macStr.split()
559	if 'F' in items[0]:
560	restrData['Plane']['wtFactor'] = float(items[1])
561	elif 'S' in items[0]:
562	Res = items[1]
563	Esd = float(items[2])
564	Atms = items[3:]
565	pAtms = ['' for i in Atms]
566	for i,atm in enumerate(Atms):
567	if '+' in atm:
568	pAtms[i] = atm.strip('+')
569	ids = [0,]*len(Atms)
570	ops = ['1' for i in range(len(Atms))]
571	chains = list(Chains.keys())
572	chains.sort()
573	for chain in chains:
574	residues = list(Chains[chain].keys())
575	residues.sort()
576	for residue in residues:
577	for ires in [0,1]:
578	if residue == residues[-1] and Res == '*':
579	continue
580	if Res != '*': #works with disordered res
581	for res,name,Id in Chains[chain][residue][ires]:
582	if Res == res:
583	try:
584	ipos = Atms.index(name[:3].strip())
585	ids[ipos] = Id
586	except ValueError:
587	continue
588	else:
589	try:
590	for res,name,Id in Chains[chain][residue][ires]:
591	try:
592	ipos = Atms.index(name[:3].strip())
593	ids[ipos] = Id
594	except ValueError:
595	continue
596	for res,name,Id in Chains[chain][residue+1][ires]:
597	try:
598	ipos = pAtms.index(name[:3].strip())
599	ids[ipos] = Id
600	except ValueError:
601	continue
602	except KeyError:
603	continue
604	if all(ids):
605	plane = [list(ids),ops,0.0,Esd]
606	if plane not in planeRestData['Planes']:
607	planeRestData['Planes'].append(plane)
608	ids = [0,]*len(Atms)
609	macStr = macro.readline()
610	macro.close()
611	print(' Found %d plane restraints'%len(planeRestData['Planes']))
612	UpdatePlaneRestr(planeRestData)
613
614	def AddAAChiralRestraint(chiralRestData):
615	macro = getMacroFile('chiral')
616	if not macro:
617	return
618	Chains = makeChains(Names,Ids)
619	macStr = macro.readline()
620	while macStr:
621	items = macStr.split()
622	if 'F' in items[0]:
623	restrData['Chiral']['wtFactor'] = float(items[1])
624	elif 'S' in items[0]:
625	Res = items[1]
626	Value = float(items[2])
627	Esd = float(items[3])
628	Atms = items[4:8]
629	ids = [0,0,0,0]
630	chains = list(Chains.keys())
631	chains.sort()
632	for chain in chains:
633	residues = list(Chains[chain].keys())
634	residues.sort()
635	for residue in residues:
636	for ires in [0,1]:
637	if residue == residues[-1] and Res == '*':
638	continue
639	if Res != '*': #works with disordered res
640	for res,name,Id in Chains[chain][residue][ires]:
641	if Res == res:
642	try:
643	ipos = Atms.index(name[:3].strip())
644	ids[ipos] = Id
645	except ValueError:
646	continue
647	else:
648	try:
649	for res,name,Id in Chains[chain][residue][ires]:
650	try:
651	ipos = Atms.index(name[:3].strip())
652	ids[ipos] = Id
653	except ValueError:
654	continue
655	except KeyError:
656	continue
657	if all(ids):
658	chiral = [list(ids),['1','1','1','1'],Value,Esd]
659	if chiral not in chiralRestData['Volumes']:
660	chiralRestData['Volumes'].append(chiral)
661	ids = [0,0,0,0]
662	macStr = macro.readline()
663	macro.close()
664	print(' Found %d chiral volumes restraints'%len(chiralRestData['Volumes']))
665	UpdateChiralRestr(chiralRestData)
666
667	def AddAATorsionRestraint(torsionRestData):
668	macro = getMacroFile('torsion')
669	if not macro:
670	return
671	Chains = makeChains(Names,Ids)
672	macStr = macro.readline()[:-1]
673	while macStr:
674	items = macStr.split()
675	if 'F' in items[0]:
676	restrData['Torsion']['wtFactor'] = float(items[1])
677	elif 'A' in items[0]:
678	name = items[10]
679	coeff = np.zeros(9)
680	for i,item in enumerate(items[1:10]):
681	coeff[i] = float(item)
682	torsionRestData['Coeff'][name] = coeff
683	elif 'S' in items[0]:
684	Name = items[1]
685	Res = items[2]
686	Esd = float(items[3])
687	Atms = items[4:8]
688	pAtms = ['','','','']
689	for i,atm in enumerate(Atms):
690	if '+' in atm:
691	pAtms[i] = atm.strip('+')
692	ids = [0,0,0,0]
693	chains = list(Chains.keys())
694	chains.sort()
695	for chain in chains:
696	residues = list(Chains[chain].keys())
697	residues.sort()
698	for residue in residues:
699	for ires in [0,1]:
700	if residue == residues[-1] and Res == '*':
701	continue
702	if Res != '*': #works with disordered res
703	for res,name,Id in Chains[chain][residue][ires]:
704	if Res == res:
705	try:
706	ipos = Atms.index(name[:3].strip())
707	ids[ipos] = Id
708	except ValueError:
709	continue
710	else:
711	try:
712	for res,name,Id in Chains[chain][residue][ires]:
713	try:
714	ipos = Atms.index(name[:3].strip())
715	ids[ipos] = Id
716	except ValueError:
717	continue
718	for res,name,Id in Chains[chain][residue+1][ires]:
719	try:
720	ipos = pAtms.index(name[:3].strip())
721	ids[ipos] = Id
722	except ValueError:
723	continue
724	except KeyError:
725	continue
726	if all(ids):
727	torsion = [list(ids),['1','1','1','1'],Name,Esd]
728	if torsion not in torsionRestData['Torsions']:
729	torsionRestData['Torsions'].append(torsion)
730	ids = [0,0,0,0]
731	macStr = macro.readline()
732	macro.close()
733	print(' Found %d torsion restraints'%len(torsionRestData['Torsions']))
734	UpdateTorsionRestr(torsionRestData)
735
736	def AddAARamaRestraint(ramaRestData):
737	macro = getMacroFile('Ramachandran')
738	if not macro:
739	return
740	Chains = makeChains(Names,Ids)
741	macStr = macro.readline()
742	while macStr:
743	items = macStr.split()
744	if 'F' in items[0]:
745	restrData['Rama']['wtFactor'] = float(items[1])
746	elif 'A' in items[0]:
747	nTerms = int(items[1])
748	name = items[2]
749	coeff = np.zeros((nTerms,6))
750	for i in range(nTerms):
751	macStr = macro.readline()
752	items = macStr.split()
753	for j,val in enumerate(items):
754	coeff[i][j] = float(val)
755	ramaRestData['Coeff'][name] = coeff
756	elif 'S' in items[0]:
757	Name = items[1]
758	Res = items[2]
759	Esd = float(items[3])
760	Atms = items[4:9]
761	mAtms = ['','','','','']
762	pAtms = ['','','','','']
763	for i,atm in enumerate(Atms):
764	if '+' in atm:
765	pAtms[i] = atm.strip('+')
766	elif '-' in atm:
767	mAtms[i] = atm.strip('-')
768	ids = [0,0,0,0,0]
769	chains = list(Chains.keys())
770	chains.sort()
771	for chain in chains:
772	residues = list(Chains[chain].keys())
773	residues.sort()
774	if not (any(mAtms) or any(pAtms)):
775	for residue in residues:
776	for ires in [0,1]:
777	for res,name,Id in Chains[chain][residue][ires]:
778	if Res == res:
779	try:
780	ipos = Atms.index(name[:3].strip())
781	ids[ipos] = Id
782	except ValueError:
783	continue
784	if all(ids):
785	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
786	if rama not in ramaRestData['Ramas']:
787	ramaRestData['Ramas'].append(rama)
788	ids = [0,0,0,0,0]
789	else:
790	for ires,residue in enumerate(residues[1:-1]):
791	for jres in [0,1]:
792	try:
793	for res,name,Id in Chains[chain][residue-1][jres]:
794	try:
795	ipos = mAtms.index(name[:3].strip())
796	ids[ipos] = Id
797	except ValueError:
798	continue
799	for res,name,Id in Chains[chain][residue+1][jres]:
800	try:
801	ipos = pAtms.index(name[:3].strip())
802	ids[ipos] = Id
803	except ValueError:
804	continue
805	for res,name,Id in Chains[chain][residue][jres]:
806	if Res == res:
807	try:
808	ipos = Atms.index(name[:3].strip())
809	ids[ipos] = Id
810	except ValueError:
811	continue
812	if all(ids):
813	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
814	if rama not in ramaRestData['Ramas']:
815	ramaRestData['Ramas'].append(rama)
816	ids = [0,0,0,0,0]
817	except KeyError:
818	continue
819	macStr = macro.readline()
820	macro.close()
821	print(' Found %d Ramachandran restraints'%len(ramaRestData['Ramas']))
822	UpdateRamaRestr(ramaRestData)
823
824	def AddChemCompRestraint(chemcompRestData):
825	ids = []
826	factors = []
827	dlg = G2G.G2MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
828	'Select atoms',Names)
829	if dlg.ShowModal() == wx.ID_OK:
830	sel = dlg.GetSelections()
831	for x in sel:
832	if 'all' in Names[x]:
833	allType = Types[x]
834	for name,Type,Id in zip(Names,Types,Ids):
835	if Type == allType and 'all' not in name:
836	ids.append(Id)
837	factors.append(1.0)
838	else:
839	ids.append(Ids[x])
840	factors.append(1.0)
841	dlg.Destroy()
842	if len(ids) > 0:
843	value = 1.0
844	dlg = G2G.SingleFloatDialog(G2frame,'Cell sum','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
845	if dlg.ShowModal() == wx.ID_OK:
846	value = dlg.GetValue()
847	comp = [ids,factors,value,0.01]
848	if comp not in chemcompRestData['Sites']:
849	chemcompRestData['Sites'].append(comp)
850	UpdateChemcompRestr(chemcompRestData)
851	else:
852	print ('** ERROR - not enough atoms for a composition restraint - try again **')
853
854	def AddTextureRestraint(textureRestData):
855	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
856	if dlg.ShowModal() == wx.ID_OK:
857	text = dlg.GetValue()
858	vals = text.split()
859	try:
860	hkl = [int(vals[i]) for i in range(3)]
861	texture = [hkl,24,0.01,False,1.0]
862	if texture not in textureRestData['HKLs']:
863	textureRestData['HKLs'].append(texture)
864	UpdateTextureRestr(textureRestData)
865	except (ValueError,IndexError):
866	print ('** ERROR - bad input of h k l - try again **')
867	dlg.Destroy()
868
869	def WtBox(wind,restData):
870	if 'Range' not in restData: restData['Range'] = 1.1 #patch
871
872	def OnUseData(event):
873	Obj = event.GetEventObject()
874	restData['Use'] = Obj.GetValue()
875
876	wtBox = wx.BoxSizer(wx.HORIZONTAL)
877	wtBox.Add(wx.StaticText(wind,-1,'Phase '+phaseName+' Restraint weight factor: '),0,WACV)
878	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
879	wtBox.Add(wtfactor,0,WACV)
880	useData = wx.CheckBox(wind,-1,label=' Use?')
881	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
882	useData.SetValue(restData['Use'])
883	wtBox.Add(useData,0,WACV)
884	if 'Bonds' in restData or 'Angles' in restData:
885	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,WACV)
886	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
887	wtBox.Add(sRange,0,WACV)
888	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,WACV)
889	return wtBox
890
891	def OnRowSelect(event):
892	r,c = event.GetRow(),event.GetCol()
893	Obj = event.GetEventObject()
894	if r < 0 and c < 0:
895	if Obj.IsSelection():
896	Obj.ClearSelection()
897	else:
898	for row in range(Obj.GetNumberRows()):
899	Obj.SelectRow(row,True)
900	elif c < 0: #only row clicks
901	if event.ControlDown():
902	if r in Obj.GetSelectedRows():
903	Obj.DeselectRow(r)
904	else:
905	Obj.SelectRow(r,True)
906	elif event.ShiftDown():
907	indxs = Obj.GetSelectedRows()
908	Obj.ClearSelection()
909	ibeg = 0
910	if indxs:
911	ibeg = indxs[-1]
912	for row in range(ibeg,r+1):
913	Obj.SelectRow(row,True)
914	else:
915	Obj.ClearSelection()
916	Obj.SelectRow(r,True)
917
918
919	def UpdateBondRestr(bondRestData):
920
921	def OnCellChange(event):
922	r,c = event.GetRow(),event.GetCol()
923	try:
924	new = float(bondTable.GetValue(r,c))
925	if new <= 0.:
926	raise ValueError
927	bondRestData['Bonds'][r][c] = new
928	except ValueError:
929	pass
930	wx.CallAfter(UpdateBondRestr,bondRestData)
931
932	def OnChangeValue(event):
933	rows = GetSelectedRows(Bonds)
934	if not rows:
935	return
936	Bonds.ClearSelection()
937	val = bondList[rows[0]][2]
938	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
939	if dlg.ShowModal() == wx.ID_OK:
940	parm = dlg.GetValue()
941	for r in rows:
942	bondRestData['Bonds'][r][2] = parm
943	dlg.Destroy()
944	UpdateBondRestr(bondRestData)
945
946	def OnChangeEsd(event):
947	rows = GetSelectedRows(Bonds)
948	if not rows:
949	return
950	Bonds.ClearSelection()
951	val = bondList[rows[0]][3]
952	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
953	if dlg.ShowModal() == wx.ID_OK:
954	parm = dlg.GetValue()
955	for r in rows:
956	bondRestData['Bonds'][r][3] = parm
957	dlg.Destroy()
958	UpdateBondRestr(bondRestData)
959
960	def OnDeleteRestraint(event):
961	rows = GetSelectedRows(Bonds,'delete',G2frame)
962	G2frame.GetStatusBar().SetStatusText('',1)
963	if not rows:
964	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
965	return
966	Bonds.ClearSelection()
967	rows.sort()
968	rows.reverse()
969	for row in rows:
970	bondList.remove(bondList[row])
971	UpdateBondRestr(bondRestData)
972
973	try:
974	if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True)
975	except:
976	pass
977	mainSizer = wx.BoxSizer(wx.VERTICAL)
978	mainSizer.Add((5,5),0)
979	mainSizer.Add(WtBox(BondRestr,bondRestData),0)
980
981	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
982	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
983	bondList = bondRestData['Bonds']
984	if len(bondList) and len(bondList[0]) == 6: #patch
985	bondList = bondRestData['Bonds'] = []
986	if len(bondList):
987	table = []
988	rowLabels = []
989	bad = []
990	chisq = 0.
991	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
992	if 'macro' in General['Type']:
993	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
994	for i,[indx,ops,obs,esd] in enumerate(bondList):
995	try:
996	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
997	name = ''
998	for atom in atoms:
999	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1000	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1001	calc = G2mth.getRestDist(XYZ,Amat)
1002	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
1003	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1004	rowLabels.append(str(i))
1005	except KeyError:
1006	print ('** WARNING - missing atom - restraint deleted **')
1007	bad.append(i)
1008	else:
1009	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
1010	for i,[indx,ops,obs,esd] in enumerate(bondList):
1011	try:
1012	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1013	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1014	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1015	calc = G2mth.getRestDist(XYZ,Amat)
1016	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
1017	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
1018	rowLabels.append(str(i))
1019	except KeyError:
1020	print ('** WARNING - missing atom - restraint deleted **')
1021	bad.append(i)
1022	if len(bad):
1023	bad.reverse()
1024	for ibad in bad:
1025	del bondList[ibad]
1026	if len(bondList):
1027	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1028	Bonds = G2G.GSGrid(BondRestr)
1029	Bonds.SetTable(bondTable, True)
1030	Bonds.AutoSizeColumns(False)
1031	for c in [0,1,4]: # format read-only rows
1032	attr = wx.grid.GridCellAttr()
1033	attr.IncRef()
1034	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1035	attr.SetReadOnly(True)
1036	Bonds.SetColAttr(c, attr)
1037	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1038	if 'phoenix' in wx.version():
1039	Bonds.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1040	else:
1041	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1042	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1043	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1044	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1045	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1046	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1047	mainSizer.Add(wx.StaticText(BondRestr,-1,
1048	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1049	%(chisq,chisq/len(bondList))),0)
1050	Bonds.SetScrollRate(10,10)
1051	Bonds.SetMinSize((-1,300))
1052	mainSizer.Add(Bonds,1,wx.EXPAND,1)
1053	else:
1054	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
1055	else:
1056	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
1057
1058	wx.CallAfter(G2phsGUI.SetPhaseWindow,BondRestr,mainSizer,Scroll=0)
1059
1060	def UpdateAngleRestr(angleRestData):
1061
1062	def OnCellChange(event):
1063	r,c = event.GetRow(),event.GetCol()
1064	try:
1065	new = float(angleTable.GetValue(r,c))
1066	if new <= 0. or new > 180.:
1067	raise ValueError
1068	angleRestData['Angles'][r][c] = new
1069	except ValueError:
1070	pass
1071	wx.CallAfter(UpdateAngleRestr,angleRestData)
1072
1073	def OnChangeValue(event):
1074	rows = GetSelectedRows(Angles)
1075	if not rows:
1076	return
1077	Angles.ClearSelection()
1078	val = angleList[rows[0]][2]
1079	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
1080	if dlg.ShowModal() == wx.ID_OK:
1081	parm = dlg.GetValue()
1082	for r in rows:
1083	angleRestData['Angles'][r][2] = parm
1084	dlg.Destroy()
1085	UpdateAngleRestr(angleRestData)
1086
1087	def OnChangeEsd(event):
1088	rows = GetSelectedRows(Angles)
1089	if not rows:
1090	return
1091	Angles.ClearSelection()
1092	val = angleList[rows[0]][3]
1093	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
1094	if dlg.ShowModal() == wx.ID_OK:
1095	parm = dlg.GetValue()
1096	for r in rows:
1097	angleRestData['Angles'][r][3] = parm
1098	dlg.Destroy()
1099	UpdateAngleRestr(angleRestData)
1100
1101	def OnDeleteRestraint(event):
1102	rows = GetSelectedRows(Angles,'delete',G2frame)
1103	G2frame.GetStatusBar().SetStatusText('',1)
1104	if not rows:
1105	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1106	return
1107	rows.sort()
1108	rows.reverse()
1109	for row in rows:
1110	angleList.remove(angleList[row])
1111	UpdateAngleRestr(angleRestData)
1112
1113	try:
1114	if AngleRestr.GetSizer():
1115	AngleRestr.GetSizer().Clear(True)
1116	except:
1117	pass
1118	mainSizer = wx.BoxSizer(wx.VERTICAL)
1119	mainSizer.Add((5,5),0)
1120	mainSizer.Add(WtBox(AngleRestr,angleRestData),0)
1121
1122	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1123	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1124	angleList = angleRestData['Angles']
1125	if len(angleList):
1126	table = []
1127	rowLabels = []
1128	bad = []
1129	chisq = 0.
1130	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1131	if 'macro' in General['Type']:
1132	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1133	for i,[indx,ops,obs,esd] in enumerate(angleList):
1134	try:
1135	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1136	name = ''
1137	for atom in atoms:
1138	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1139	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1140	calc = G2mth.getRestAngle(XYZ,Amat)
1141	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1142	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1143	rowLabels.append(str(i))
1144	except KeyError:
1145	print ('** WARNING - missing atom - restraint deleted **')
1146	bad.append(i)
1147	else:
1148	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1149	for i,[indx,ops,obs,esd] in enumerate(angleList):
1150	try:
1151	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1152	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1153	'+('+ops[2]+')'
1154	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1155	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1156	calc = G2mth.getRestAngle(XYZ,Amat)
1157	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1158	table.append([name,calc,obs,esd,(obs-calc)/esd])
1159	rowLabels.append(str(i))
1160	except KeyError:
1161	print ('** WARNING - missing atom - restraint deleted **')
1162	bad.append(i)
1163	if len(bad):
1164	bad.reverse()
1165	for ibad in bad:
1166	del angleList[ibad]
1167	if len(angleList):
1168	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1169	Angles = G2G.GSGrid(AngleRestr)
1170	Angles.SetTable(angleTable, True)
1171	Angles.AutoSizeColumns(False)
1172	for c in [0,1,4]: # format readonly columns
1173	attr = wx.grid.GridCellAttr()
1174	attr.IncRef()
1175	attr.SetBackgroundColour(VERY_LIGHT_GREY)
1176	attr.SetReadOnly(True)
1177	Angles.SetColAttr(c, attr)
1178	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1179	if 'phoenix' in wx.version():
1180	Angles.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1181	else:
1182	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1183	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1184	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1185	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1186	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1187	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1188	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1189	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1190	%(chisq,chisq/len(angleList))),0)
1191	Angles.SetScrollRate(10,10)
1192	Angles.SetMinSize((-1,300))
1193	mainSizer.Add(Angles,1,wx.EXPAND,1)
1194	else:
1195	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1196	else:
1197	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1198	wx.CallAfter(G2phsGUI.SetPhaseWindow,AngleRestr,mainSizer,Scroll=0)
1199
1200	def UpdatePlaneRestr(planeRestData):
1201
1202	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1203	for item in items:
1204	if item.GetItemLabelText() in ['Change value']:
1205	item.Enable(False)
1206
1207	def OnCellChange(event):
1208	r,c = event.GetRow(),event.GetCol()
1209	try:
1210	new = float(planeTable.GetValue(r,c))
1211	if new <= 0.:
1212	raise ValueError
1213	planeRestData['Planes'][r][c] = new
1214	except ValueError:
1215	pass
1216	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1217
1218	def OnChangeEsd(event):
1219	rows = GetSelectedRows(Planes)
1220	if not rows:
1221	return
1222	Planes.ClearSelection()
1223	val = planeList[rows[0]][3]
1224	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1225	if dlg.ShowModal() == wx.ID_OK:
1226	parm = dlg.GetValue()
1227	for r in rows:
1228	planeRestData['Planes'][r][3] = parm
1229	dlg.Destroy()
1230	UpdatePlaneRestr(planeRestData)
1231
1232	def OnDeleteRestraint(event):
1233	rows = GetSelectedRows(Planes,'delete',G2frame)
1234	G2frame.GetStatusBar().SetStatusText('',1)
1235	if not rows:
1236	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1237	return
1238	rows.sort()
1239	rows.reverse()
1240	for row in rows:
1241	planeList.remove(planeList[row])
1242	UpdatePlaneRestr(planeRestData)
1243
1244	try:
1245	if PlaneRestr.GetSizer():
1246	PlaneRestr.GetSizer().Clear(True)
1247	except:
1248	pass
1249	mainSizer = wx.BoxSizer(wx.VERTICAL)
1250	mainSizer.Add((5,5),0)
1251	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0)
1252
1253	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1254	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1255	planeList = planeRestData['Planes']
1256	if len(planeList):
1257	table = []
1258	rowLabels = []
1259	bad = []
1260	chisq = 0.
1261	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1262	if 'macro' in General['Type']:
1263	colLabels = ['(res) atom','calc','target','esd']
1264	for i,[indx,ops,obs,esd] in enumerate(planeList):
1265	try:
1266	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1267	name = ''
1268	for a,atom in enumerate(atoms):
1269	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1270	if (a+1)%3 == 0:
1271	name += '\n'
1272	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1273	calc = G2mth.getRestPlane(XYZ,Amat)
1274	chisq += planeRestData['wtFactor']((calc)/esd)*2
1275	table.append([name[:-3],calc,obs,esd])
1276	rowLabels.append(str(i))
1277	except KeyError:
1278	print ('** WARNING - missing atom - restraint deleted **')
1279	bad.append(i)
1280	else:
1281	colLabels = ['atom+SymOp','calc','target','esd']
1282	for i,[indx,ops,obs,esd] in enumerate(planeList):
1283	try:
1284	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1285	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1286	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1287	calc = G2mth.getRestPlane(XYZ,Amat)
1288	chisq += planeRestData['wtFactor']((calc)/esd)*2
1289	name = ''
1290	for a,atom in enumerate(atoms):
1291	name += atom+'+ ('+ops[a]+'),'
1292	if (a+1)%3 == 0:
1293	name += '\n'
1294	table.append([name[:-1],calc,obs,esd])
1295	rowLabels.append(str(i))
1296	except KeyError:
1297	print ('** WARNING - missing atom - restraint deleted **')
1298	bad.append(i)
1299	if len(bad):
1300	bad.reverse()
1301	for ibad in bad:
1302	del planeList[ibad]
1303	if len(planeList):
1304	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1305	Planes = G2G.GSGrid(PlaneRestr)
1306	Planes.SetTable(planeTable, True)
1307	Planes.AutoSizeColumns(False)
1308	Planes.AutoSizeRows(False)
1309	for r in range(len(planeList)):
1310	for c in range(3):
1311	Planes.SetReadOnly(r,c,True)
1312	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1313	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1314	if 'phoenix' in wx.version():
1315	Planes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1316	else:
1317	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1318	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
1319	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1320	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1321	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1322	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1323	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1324	%(chisq,chisq/len(planeList))),0)
1325	Planes.SetScrollRate(10,10)
1326	Planes.SetMinSize((-1,300))
1327	mainSizer.Add(Planes,1,wx.EXPAND,1)
1328	else:
1329	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1330	else:
1331	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1332
1333	G2phsGUI.SetPhaseWindow(PlaneRestr,mainSizer,Scroll=0)
1334
1335	def UpdateChiralRestr(chiralRestData):
1336
1337	def OnCellChange(event):
1338	r,c = event.GetRow(),event.GetCol()
1339	try:
1340	new = float(volumeTable.GetValue(r,c))
1341	if new <= 0.:
1342	raise ValueError
1343	chiralRestData['Volumes'][r][c] = new
1344	except ValueError:
1345	pass
1346	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1347
1348	def OnDeleteRestraint(event):
1349	rows = GetSelectedRows(Volumes,'delete',G2frame)
1350	G2frame.GetStatusBar().SetStatusText('',1)
1351	if not rows:
1352	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1353	return
1354	rows.sort()
1355	rows.reverse()
1356	for row in rows:
1357	volumeList.remove(volumeList[row])
1358	UpdateChiralRestr(chiralRestData)
1359
1360	def OnChangeValue(event):
1361	rows = GetSelectedRows(Volumes)
1362	if not rows:
1363	return
1364	Volumes.ClearSelection()
1365	val = volumeList[rows[0]][2]
1366	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1367	if dlg.ShowModal() == wx.ID_OK:
1368	parm = dlg.GetValue()
1369	for r in rows:
1370	chiralRestData['Volumes'][r][2] = parm
1371	dlg.Destroy()
1372	UpdateChiralRestr(chiralRestData)
1373
1374	def OnChangeEsd(event):
1375	rows = GetSelectedRows(Volumes)
1376	if not rows:
1377	return
1378	Volumes.ClearSelection()
1379	val = volumeList[rows[0]][3]
1380	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1381	if dlg.ShowModal() == wx.ID_OK:
1382	parm = dlg.GetValue()
1383	for r in rows:
1384	chiralRestData['Volumes'][r][3] = parm
1385	dlg.Destroy()
1386	UpdateChiralRestr(chiralRestData)
1387
1388	try:
1389	if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True)
1390	except:
1391	pass
1392	mainSizer = wx.BoxSizer(wx.VERTICAL)
1393	mainSizer.Add((5,5),0)
1394	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0)
1395
1396	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1397	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1398	volumeList = chiralRestData['Volumes']
1399	if len(volumeList):
1400	table = []
1401	rowLabels = []
1402	bad = []
1403	chisq = 0.
1404	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1405	if 'macro' in General['Type']:
1406	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1407	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1408	try:
1409	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1410	name = ''
1411	for atom in atoms:
1412	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1413	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1414	calc = G2mth.getRestChiral(XYZ,Amat)
1415	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1416	table.append([name,calc,obs,esd,(obs-calc)/esd])
1417	rowLabels.append(str(i))
1418	except KeyError:
1419	print ('** WARNING - missing atom - restraint deleted **')
1420	bad.append(i)
1421	else:
1422	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1423	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1424	try:
1425	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1426	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1427	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1428	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1429	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1430	calc = G2mth.getRestChiral(XYZ,Amat)
1431	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1432	table.append([name,calc,obs,esd,(obs-calc)/esd])
1433	rowLabels.append(str(i))
1434	except KeyError:
1435	print ('** WARNING - missing atom - restraint deleted **')
1436	bad.append(i)
1437	if len(bad):
1438	bad.reverse()
1439	for ibad in bad:
1440	del volumeList[ibad]
1441	if len(volumeList):
1442	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1443	Volumes = G2G.GSGrid(ChiralRestr)
1444	Volumes.SetTable(volumeTable, True)
1445	Volumes.AutoSizeColumns(False)
1446	for r in range(len(volumeList)):
1447	for c in [0,1,4]:
1448	Volumes.SetReadOnly(r,c,True)
1449	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1450	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1451	if 'phoenix' in wx.version():
1452	Volumes.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1453	else:
1454	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1455	for i in (G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1456	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1457	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1458	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1459	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1460	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1461	%(chisq,chisq/len(volumeList))),0)
1462	Volumes.SetScrollRate(10,10)
1463	Volumes.SetMinSize((-1,300))
1464	mainSizer.Add(Volumes,1,wx.EXPAND,1)
1465	else:
1466	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1467	else:
1468	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1469
1470	G2phsGUI.SetPhaseWindow(ChiralRestr,mainSizer,Scroll=0)
1471
1472	def UpdateTorsionRestr(torsionRestData):
1473
1474	def OnCellChange(event):
1475	r,c = event.GetRow(),event.GetCol()
1476	try:
1477	new = float(torsionTable.GetValue(r,c))
1478	if new <= 0. or new > 5.:
1479	raise ValueError
1480	torsionRestData['Torsions'][r][3] = new #only esd is editable
1481	except ValueError:
1482	pass
1483	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1484
1485	def OnDeleteRestraint(event):
1486	rows = GetSelectedRows(TorsionRestr.Torsions,'delete',G2frame)
1487	G2frame.GetStatusBar().SetStatusText('',1)
1488	if not rows:
1489	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1490	return
1491	rows.sort()
1492	rows.reverse()
1493	for row in rows:
1494	torsionList.remove(torsionList[row])
1495	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1496
1497	def OnChangeEsd(event):
1498	rows = GetSelectedRows(TorsionRestr.Torsions)
1499	if not rows:
1500	return
1501	TorsionRestr.Torsions.ClearSelection()
1502	val = torsionList[rows[0]][4]
1503	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1504	if dlg.ShowModal() == wx.ID_OK:
1505	parm = dlg.GetValue()
1506	for r in rows:
1507	torsionRestData['Torsions'][r][4] = parm
1508	dlg.Destroy()
1509	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1510
1511	def coeffSizer():
1512	table = []
1513	rowLabels = []
1514	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1515	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1516	for item in coeffDict:
1517	rowLabels.append(item)
1518	table.append(coeffDict[item])
1519	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1520	Coeff = G2G.GSGrid(TorsionRestr)
1521	Coeff.SetScrollRate(0,10)
1522	Coeff.SetTable(coeffTable, True)
1523	Coeff.AutoSizeColumns(False)
1524	for r in range(len(coeffDict)):
1525	for c in range(9):
1526	Coeff.SetReadOnly(r,c,True)
1527	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1528	Coeff.SetMaxSize((-1,200))
1529	return Coeff
1530
1531	try:
1532	if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True)
1533	except:
1534	pass
1535	mainSizer = wx.BoxSizer(wx.VERTICAL)
1536	mainSizer.Add((5,5),0)
1537	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0)
1538
1539	coeffDict = torsionRestData['Coeff']
1540	torsionList = torsionRestData['Torsions']
1541	if len(coeffDict):
1542	mainSizer.Add((5,5))
1543	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0)
1544	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1545
1546	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1547	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1548	if len(torsionList):
1549	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion restraints:'),0)
1550	table = []
1551	rowLabels = []
1552	bad = []
1553	chisq = 0.
1554	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1555	if 'macro' in General['Type']:
1556	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1557	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1558	try:
1559	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1560	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1561	for atom in atoms:
1562	name += ' '+atom[3]
1563	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1564	tor = G2mth.getRestTorsion(XYZ,Amat)
1565	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1566	chisq += torsionRestData['wtFactor'](restr/esd)*2
1567	table.append([name,cofName,tor,calc,restr,esd])
1568	rowLabels.append(str(i))
1569	except KeyError:
1570	print ('** WARNING - missing atom - restraint deleted **')
1571	bad.append(i)
1572	if len(bad):
1573	bad.reverse()
1574	for ibad in bad:
1575	del torsionList[ibad]
1576	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1577	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1578	TorsionRestr.Torsions.SetTable(torsionTable, True)
1579	TorsionRestr.Torsions.AutoSizeColumns(False)
1580	for r in range(len(torsionList)):
1581	for c in range(5):
1582	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1583	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1584	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1585	if 'phoenix' in wx.version():
1586	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1587	else:
1588	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1589	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
1590	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1591	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1592	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1593	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1594	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1595	%(chisq,chisq/len(torsionList))),0)
1596	TorsionRestr.Torsions.SetScrollRate(10,10)
1597	TorsionRestr.Torsions.SetMinSize((-1,300))
1598	mainSizer.Add(TorsionRestr.Torsions,1,wx.EXPAND,1)
1599
1600	else:
1601	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1602
1603	G2phsGUI.SetPhaseWindow(TorsionRestr,mainSizer,Scroll=0)
1604
1605	def UpdateRamaRestr(ramaRestData):
1606
1607	def OnCellChange(event):
1608	r,c = event.GetRow(),event.GetCol()
1609	try:
1610	new = float(ramaTable.GetValue(r,c))
1611	if new <= 0. or new > 5.:
1612	raise ValueError
1613	ramaRestData['Ramas'][r][4] = new #only esd is editable
1614	except ValueError:
1615	pass
1616	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1617
1618	def OnDeleteRestraint(event):
1619	rows = GetSelectedRows(RamaRestr.Ramas,'delete',G2frame)
1620	G2frame.GetStatusBar().SetStatusText('',1)
1621	if not rows:
1622	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1623	return
1624	rows.sort()
1625	rows.reverse()
1626	for row in rows:
1627	ramaList.remove(ramaList[row])
1628	UpdateRamaRestr(ramaRestData)
1629
1630	def OnChangeEsd(event):
1631	rows = GetSelectedRows(RamaRestr.Ramas)
1632	if not rows:
1633	return
1634	RamaRestr.Ramas.ClearSelection()
1635	val = ramaList[rows[0]][4]
1636	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1637	if dlg.ShowModal() == wx.ID_OK:
1638	parm = dlg.GetValue()
1639	for r in rows:
1640	ramaRestData['Ramas'][r][4] = parm
1641	dlg.Destroy()
1642	UpdateRamaRestr(ramaRestData)
1643
1644	def coeffSizer():
1645	table = []
1646	rowLabels = []
1647	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1648	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1649	for item in coeffDict:
1650	for i,term in enumerate(coeffDict[item]):
1651	rowLabels.append(item+' term:'+str(i))
1652	table.append(term)
1653	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1654	Coeff = G2G.GSGrid(RamaRestr)
1655	Coeff.SetScrollRate(0,10)
1656	Coeff.SetTable(coeffTable, True)
1657	Coeff.AutoSizeColumns(False)
1658	for r in range(Coeff.GetNumberRows()):
1659	for c in range(6):
1660	Coeff.SetReadOnly(r,c,True)
1661	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1662	Coeff.SetMaxSize((-1,200))
1663	return Coeff
1664
1665	try:
1666	if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True)
1667	except:
1668	pass
1669	mainSizer = wx.BoxSizer(wx.VERTICAL)
1670	mainSizer.Add((5,5),0)
1671	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0)
1672	ramaList = ramaRestData['Ramas']
1673	coeffDict = ramaRestData['Coeff']
1674	if len(coeffDict):
1675	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0)
1676	mainSizer.Add(coeffSizer(),1,wx.EXPAND,1)
1677
1678	if len(ramaList):
1679	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0)
1680	table = []
1681	rowLabels = []
1682	bad = []
1683	chisq = 0.
1684	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1685	if 'macro' in General['Type']:
1686	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1687	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1688	try:
1689	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1690	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1691	for atom in atoms:
1692	name += ' '+atom[3]
1693	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1694	phi,psi = G2mth.getRestRama(XYZ,Amat)
1695	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1696	chisq += ramaRestData['wtFactor'](restr/esd)*2
1697	table.append([name,cofName,phi,psi,calc,restr,esd])
1698	rowLabels.append(str(i))
1699	except KeyError:
1700	print ('** WARNING - missing atom - restraint deleted **')
1701	bad.append(i)
1702	if len(bad):
1703	bad.reverse()
1704	for ibad in bad:
1705	del ramaList[ibad]
1706	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1707	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1708	if len(ramaList):
1709	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1710	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1711	RamaRestr.Ramas.SetTable(ramaTable, True)
1712	RamaRestr.Ramas.AutoSizeColumns(False)
1713	for r in range(len(ramaList)):
1714	for c in range(6):
1715	RamaRestr.Ramas.SetReadOnly(r,c,True)
1716	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1717	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1718	if 'phoenix' in wx.version():
1719	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1720	else:
1721	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1722	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESTCHANGEESD):
1723	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=True)
1724	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1725	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2G.wxID_RESTCHANGEESD)
1726	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1727	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1728	%(chisq,chisq/len(ramaList))),0)
1729	RamaRestr.Ramas.SetScrollRate(10,10)
1730	RamaRestr.Ramas.SetMinSize((-1,300))
1731	mainSizer.Add(RamaRestr.Ramas,1,wx.EXPAND,1)
1732	else:
1733	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1734
1735	G2phsGUI.SetPhaseWindow(RamaRestr,mainSizer,Scroll=0)
1736
1737	def UpdateChemcompRestr(chemcompRestData):
1738
1739	def OnCellChange(event):
1740	r,c = event.GetRow(),event.GetCol()
1741	rowLabl = ChemComps.GetRowLabelValue(r)
1742	row = int(rowLabl.split(':')[1])
1743	if 'Restr' in rowLabl:
1744	try:
1745	new = float(chemcompTable.GetValue(r,c))
1746	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1747	except ValueError:
1748	pass
1749	else:
1750	try:
1751	new = float(chemcompTable.GetValue(r,c))
1752	id = int(rowLabl.split(':')[2])
1753	chemcompRestData['Sites'][row][1][id] = new #only factor
1754	except ValueError:
1755	pass
1756	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1757
1758	def OnDeleteRestraint(event):
1759	rows = GetSelectedRows(ChemComps,'delete',G2frame)
1760	#rows = ChemComps.GetSelectedRows()
1761	G2frame.GetStatusBar().SetStatusText('',1)
1762	if not rows:
1763	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1764	return
1765	terms = []
1766	restrs = []
1767	for r in sorted(rows,reverse=True):
1768	rowLabl = ChemComps.GetRowLabelValue(r)
1769	if 'Restr' in rowLabl:
1770	restrs.append(int(rowLabl.split(':')[1]))
1771	else:
1772	terms.append([int(i) for i in rowLabl.split(':')[1:]])
1773	# delete terms first in case someone deletes a term in a restraint to be deleted
1774	for row,term in terms:
1775	del chemcompList[row][0][term]
1776	del chemcompList[row][1][term]
1777	for row in restrs:
1778	del chemcompList[row]
1779	UpdateChemcompRestr(chemcompRestData)
1780
1781	# def OnChangeValue(event):
1782	# rows = GetSelectedRows(ChemComps)
1783	# if not rows:
1784	# return
1785	# ChemComps.ClearSelection()
1786	# dlg = G2G.SingleFloatDialog(G2frame,'New value',
1787	# 'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1788	# if dlg.ShowModal() == wx.ID_OK:
1789	# parm = dlg.GetValue()
1790	# for r in rows:
1791	# rowLabl = ChemComps.GetRowLabelValue(r)
1792	# if 'term' in rowLabl:
1793	# items = rowLabl.split(':')
1794	# chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1795	# dlg.Destroy()
1796	# UpdateChemcompRestr(chemcompRestData)
1797
1798	try:
1799	if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True)
1800	except:
1801	pass
1802	mainSizer = wx.BoxSizer(wx.VERTICAL)
1803	mainSizer.Add((5,5),0)
1804	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0)
1805	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1806	'NB: The chemical restraint sum is over the unit cell contents'),0)
1807	mainSizer.Add((5,5),0)
1808
1809	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1810	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1811	chemcompList = chemcompRestData['Sites']
1812	if len(chemcompList):
1813	table = []
1814	rowLabels = []
1815	bad = []
1816	chisq = 0.
1817	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1818	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1819	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1820	try:
1821	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1822	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1823	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1824	mulfrac = mul*frac
1825	calcs = mulfracfactors
1826	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1827	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1828	table.append([atom,mf,fr,clc,'',''])
1829	rowLabels.append('term:'+str(i)+':'+str(iatm))
1830	table.append(['(Sum)','','',np.sum(calcs),obs,esd])
1831	rowLabels.append('Restr:'+str(i))
1832	except KeyError:
1833	print ('** WARNING - missing atom - restraint deleted **')
1834	bad.append(i)
1835	if len(bad):
1836	bad.reverse()
1837	for ibad in bad:
1838	del chemcompList[ibad]
1839	if len(chemcompList):
1840	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1841	ChemComps = G2G.GSGrid(ChemCompRestr)
1842	ChemComps.SetTable(chemcompTable, True)
1843	ChemComps.AutoSizeColumns(False)
1844	for r in range(chemcompTable.GetNumberRows()):
1845	for c in range(2):
1846	ChemComps.SetReadOnly(r,c,True)
1847	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1848	if 'Restr' in ChemComps.GetRowLabelValue(r):
1849	for c in range(4):
1850	ChemComps.SetReadOnly(r,c,True)
1851	ChemComps.SetCellStyle(r,c,VERY_YELLOW,True)
1852	ChemComps.SetCellTextColour(r,1,VERY_YELLOW) # make spurious #'s disappear
1853	ChemComps.SetCellTextColour(r,2,VERY_YELLOW)
1854	else:
1855	for c in [3,4,5]:
1856	ChemComps.SetReadOnly(r,c,True)
1857	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1858	for c in [4,5]:
1859	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1860
1861	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1862	if 'phoenix' in wx.version():
1863	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1864	else:
1865	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1866	G2frame.dataWindow.RestraintEdit.Enable(id=G2G.wxID_RESTDELETE,enable=True)
1867	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1868	#G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2G.wxID_RESRCHANGEVAL)
1869	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1870	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1871	%(chisq,chisq/len(chemcompList))))
1872	mainSizer.Add(ChemComps)
1873	else:
1874	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1875	else:
1876	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1877
1878	G2phsGUI.SetPhaseWindow(ChemCompRestr,mainSizer,Scroll=0)
1879
1880	def UpdateTextureRestr(textureRestData):
1881
1882	def OnDeleteRestraint(event):
1883	rows = GetSelectedRows(Textures,'delete',G2frame)
1884	G2frame.GetStatusBar().SetStatusText('',1)
1885	if not rows:
1886	G2frame.GetStatusBar().SetStatusText('First select restraints to be deleted',1)
1887	return
1888	rows.sort()
1889	rows.reverse()
1890	for row in rows:
1891	textureList.remove(textureList[row])
1892	wx.CallAfter(UpdateTextureRestr,textureRestData)
1893
1894	def OnCellChange(event):
1895	r,c = event.GetRow(),event.GetCol()
1896	try:
1897	if c == 1: #grid size
1898	new = int(textureTable.GetValue(r,c))
1899	if new < 6 or new > 24:
1900	raise ValueError
1901	elif c in [2,4]: #esds
1902	new = float(textureTable.GetValue(r,c))
1903	if new < -1. or new > 2.:
1904	raise ValueError
1905	else:
1906	new = textureTable.GetValue(r,c)
1907	textureRestData['HKLs'][r][c] = new
1908	except ValueError:
1909	pass
1910	wx.CallAfter(UpdateTextureRestr,textureRestData)
1911
1912	try:
1913	if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True)
1914	except:
1915	pass
1916	mainSizer = wx.BoxSizer(wx.VERTICAL)
1917	mainSizer.Add((5,5),0)
1918	mainSizer.Add(WtBox(TextureRestr,textureRestData),0)
1919	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1920	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1921	' "unit esd" gives a bias toward a flatter polefigure'),0)
1922	mainSizer.Add((5,5),0)
1923
1924	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
1925	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
1926	textureList = textureRestData['HKLs']
1927	if len(textureList):
1928	table = []
1929	rowLabels = []
1930	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1931	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1932	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1933	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1934	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1935	rowLabels.append(str(i))
1936	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1937	Textures = G2G.GSGrid(TextureRestr)
1938	Textures.SetTable(textureTable, True)
1939	Textures.AutoSizeColumns(False)
1940	for r in range(len(textureList)):
1941	Textures.SetReadOnly(r,0,True)
1942	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1943	if not textureTable.GetValue(r,3):
1944	Textures.SetReadOnly(r,4,True)
1945	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1946	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1947	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1948	if 'phoenix' in wx.version():
1949	Textures.Bind(wg.EVT_GRID_CELL_CHANGED, OnCellChange)
1950	else:
1951	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1952	G2frame.dataWindow.RestraintEdit.Enable(id=G2G.wxID_RESTDELETE,enable=True)
1953	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2G.wxID_RESTDELETE)
1954	mainSizer.Add(Textures,0,)
1955	else:
1956	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1957	G2phsGUI.SetPhaseWindow(TextureRestr,mainSizer,Scroll=0)
1958
1959	def UpdateGeneralRestr(generalRestData):
1960	'''Display any generalized restraint expressions'''
1961
1962	def OnEditGenRestraint(event):
1963	'''Edit a restraint expression'''
1964	n = event.GetEventObject().index
1965	parmDict = SetupParmDict(G2frame)
1966	dlg = G2exG.ExpressionDialog(G2frame,parmDict,
1967	exprObj=generalRestData['General'][n][0],
1968	header="Edit a restraint expression",
1969	fit=False,wildCard=G2frame.testSeqRefineMode())
1970	restobj = dlg.Show(True)
1971	if restobj:
1972	generalRestData['General'][n][0] = restobj
1973	wx.CallAfter(UpdateGeneralRestr,restrData['General'])
1974
1975	def OnDelGenRestraint(event): #does this work??
1976	'''Delete a restraint expression'''
1977	n = event.GetEventObject().index
1978	del restrData['General']['General'][n]
1979	wx.CallAfter(UpdateGeneralRestr,restrData['General'])
1980
1981	try:
1982	if GeneralRestr.GetSizer(): GeneralRestr.GetSizer().Clear(True)
1983	except:
1984	pass
1985	mainSizer = wx.BoxSizer(wx.VERTICAL)
1986	mainSizer.Add((5,5),0)
1987	hSizer = wx.BoxSizer(wx.HORIZONTAL)
1988	hSizer.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,'Weight factor: '))
1989	hSizer.Add(G2G.ValidatedTxtCtrl(GeneralRestr,generalRestData,
1990	'wtFactor',nDig=(10,1),typeHint=float))
1991	btn = G2G.G2CheckBox(GeneralRestr,'Use?',generalRestData,'Use')
1992	hSizer.Add(btn)
1993	hSizer.Add((5,5),0)
1994	btn = wx.Button(GeneralRestr, wx.ID_ANY,"Add restraint")
1995	btn.Bind(wx.EVT_BUTTON,OnAddRestraint)
1996	hSizer.Add(btn,0,wx.EXPAND\|wx.ALL)
1997	mainSizer.Add(hSizer,0)
1998	mainSizer.Add((5,5),0)
1999	for i in (G2G.wxID_RESTDELETE,G2G.wxID_RESRCHANGEVAL,G2G.wxID_RESTCHANGEESD):
2000	G2frame.dataWindow.RestraintEdit.Enable(id=i,enable=False)
2001	if generalRestData['General']:
2002	parmDict = SetupParmDict(G2frame)
2003	GridSiz = wx.FlexGridSizer(0,9,10,2)
2004	GridSiz.Add((-1,-1))
2005	GridSiz.Add(
2006	wx.StaticText(GeneralRestr,wx.ID_ANY,'Expression'),
2007	0,wx.ALIGN_LEFT\|wx.ALIGN_CENTER_VERTICAL)
2008	GridSiz.Add((-1,-1))
2009	# for lbl in ('expression',' ','target\nvalue','current\nvalue','esd'):
2010	for lbl in ('target\nvalue','current\nvalue','esd'):
2011	GridSiz.Add(
2012	wx.StaticText(GeneralRestr,wx.ID_ANY,lbl,style=wx.CENTER),
2013	0,wx.ALIGN_CENTER)
2014	GridSiz.Add((-1,-1))
2015	GridSiz.Add((-1,-1))
2016	GridSiz.Add(
2017	wx.StaticText(GeneralRestr,wx.ID_ANY,'Variables',style=wx.CENTER),
2018	0,wx.ALIGN_CENTER)
2019	for i,rest in enumerate(generalRestData['General']):
2020	eq = rest[0]
2021	txt = '{}: '.format(i+1)
2022	GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
2023	txt = eq.expression
2024	if len(txt) > 50:
2025	txt = txt[:47]+'... '
2026	txtC = wx.StaticText(GeneralRestr,wx.ID_ANY,txt)
2027	GridSiz.Add(txtC)
2028	GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,' = '))
2029	GridSiz.Add(
2030	G2G.ValidatedTxtCtrl(GeneralRestr,rest,1,nDig=(10,3,'g'),typeHint=float)
2031	)
2032	# evaluate the expression
2033	try:
2034	calcobj = G2obj.ExpressionCalcObj(rest[0])
2035	calcobj.SetupCalc(parmDict)
2036	txt = ' {:f} '.format(calcobj.EvalExpression())
2037	except:
2038	txt = ' (error) '
2039	txtC.SetForegroundColour("red")
2040	GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
2041	GridSiz.Add(
2042	G2G.ValidatedTxtCtrl(GeneralRestr,rest,2,nDig=(10,3,'g'),typeHint=float)
2043	)
2044	btn = wx.Button(GeneralRestr, wx.ID_ANY,"Edit",size=(40,-1))
2045	btn.index = i
2046	btn.Bind(wx.EVT_BUTTON,OnEditGenRestraint)
2047	GridSiz.Add(btn)
2048	btn = wx.Button(GeneralRestr, wx.ID_ANY,"Delete",size=(60,-1))
2049	btn.index = i
2050	btn.Bind(wx.EVT_BUTTON,OnDelGenRestraint)
2051	GridSiz.Add(btn)
2052	txt = ''
2053	for i in eq.assgnVars:
2054	if txt: txt += '; '
2055	txt += str(i) + '=' + str(eq.assgnVars[i])
2056	if len(txt) > 50:
2057	txt = txt[:47]+'...'
2058	GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
2059	mainSizer.Add(GridSiz)
2060	G2phsGUI.SetPhaseWindow(GeneralRestr,mainSizer,Scroll=0)
2061
2062
2063	def OnPageChanged(event):
2064	page = event.GetSelection()
2065	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
2066	text = G2frame.restrBook.GetPageText(page)
2067	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change value')
2068	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,False)
2069	if text == 'Bond':
2070	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2071	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2072	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2073	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
2074	bondRestData = restrData['Bond']
2075	UpdateBondRestr(bondRestData)
2076	elif text == 'Angle':
2077	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2078	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2079	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2080	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
2081	angleRestData = restrData['Angle']
2082	UpdateAngleRestr(angleRestData)
2083	elif text == 'Plane':
2084	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2085	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2086	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
2087	planeRestData = restrData['Plane']
2088	UpdatePlaneRestr(planeRestData)
2089	elif text == 'Chiral':
2090	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2091	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
2092	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2093	chiralRestData = restrData['Chiral']
2094	UpdateChiralRestr(chiralRestData)
2095	elif text == 'Torsion':
2096	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2097	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
2098	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
2099	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
2100	torsionRestData = restrData['Torsion']
2101	UpdateTorsionRestr(torsionRestData)
2102	elif text == 'Ramachandran':
2103	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2104	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,False)
2105	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
2106	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTPLOT,True)
2107	ramaRestData = restrData['Rama']
2108	UpdateRamaRestr(ramaRestData)
2109	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
2110	elif text == 'Chem. comp.':
2111	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2112	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2113	G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change factor')
2114	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2115	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
2116	chemcompRestData = restrData['ChemComp']
2117	UpdateChemcompRestr(chemcompRestData)
2118	elif text == 'Texture':
2119	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2120	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2121	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
2122	textureRestData = restrData['Texture']
2123	UpdateTextureRestr(textureRestData)
2124	elif text == 'General':
2125	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2126	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
2127	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
2128	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTCHANGEESD,False)
2129	UpdateGeneralRestr(restrData['General'])
2130	event.Skip()
2131
2132	# def RaisePage(event):
2133	# 'Respond to a "select tab" menu button'
2134	# # class PseudoEvent(object):
2135	# # def __init__(self,page): self.page = page
2136	# # def Skip(self): pass
2137	# # def GetSelection(self): return self.page
2138	# try:
2139	# i = tabIndex.get(event.GetId())
2140	# G2frame.restrBook.SetSelection(i)
2141	# #OnPageChanged(PseudoEvent(i))
2142	# except ValueError:
2143	# print('Unexpected event in RaisePage')
2144	#
2145	def OnSelectPage(event):
2146	'Called when an item is selected from the Select page menu'
2147	# lookup the menu item that called us and get its text
2148	tabname = TabSelectionIdDict.get(event.GetId())
2149	if not tabname:
2150	print ('Warning: menu item not in dict! id= %d'%event.GetId())
2151	return
2152	# find the matching tab
2153	for PageNum in range(G2frame.restrBook.GetPageCount()):
2154	if tabname == G2frame.restrBook.GetPageText(PageNum):
2155	G2frame.restrBook.SetSelection(PageNum)
2156	return
2157	else:
2158	print ("Warning: tab "+tabname+" was not found")
2159
2160	# UpdateRestraints execution starts here
2161	try:
2162	phasedata = G2frame.GetPhaseData()[phaseName]
2163	except KeyError: #delete unknown or previously deleted phases from Restraints
2164	rId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Restraints')
2165	pId = G2gd.GetGPXtreeItemId(G2frame,rId,phaseName)
2166	G2frame.GPXtree.Delete(pId)
2167	print('Unknown phase '+phaseName+' is deleted from Restraints')
2168	return
2169	restrData = data[phaseName]
2170	if 'Bond' not in restrData:
2171	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
2172	if 'Angle' not in restrData:
2173	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
2174	if 'Plane' not in restrData:
2175	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
2176	if 'Chiral' not in restrData:
2177	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
2178	if 'Torsion' not in restrData:
2179	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
2180	if 'Rama' not in restrData:
2181	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
2182	if 'Texture' not in restrData:
2183	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
2184	if 'ChemComp' not in restrData:
2185	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
2186	if 'General' not in restrData:
2187	restrData['General'] = {'wtFactor':1.0,'General':[], 'Use':True}
2188	General = phasedata['General']
2189	Cell = General['Cell'][1:7] #skip flag & volume
2190	Amat,Bmat = G2lat.cell2AB(Cell)
2191	SGData = General['SGData']
2192	cx,ct,cs,cia = General['AtomPtrs']
2193	Atoms = phasedata['Atoms']
2194	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
2195	if 'macro' in General['Type']:
2196	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3].ljust(4) for atom in Atoms]
2197	Ids = []
2198	Coords = []
2199	Types = []
2200	iBeg = 0
2201	else:
2202	Names = ['all '+ name for name in General['AtomTypes']]
2203	iBeg = len(Names)
2204	Types = [name for name in General['AtomTypes']]
2205	Coords = [ [] for type in Types]
2206	Ids = [ 0 for type in Types]
2207	Names += [atom[ct-1] for atom in Atoms]
2208	Types += [atom[ct] for atom in Atoms]
2209	Coords += [atom[cx:cx+3] for atom in Atoms]
2210	Ids += [atom[cia+8] for atom in Atoms]
2211	rama = G2data.ramachandranDist['All']
2212	ramaName = 'All'
2213	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
2214	G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2G.wxID_RESTRAINTADD)
2215	G2frame.Bind(wx.EVT_MENU, OnUseMogul, id=G2G.wxID_USEMOGUL)
2216	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
2217	if 'macro' in phasedata['General']['Type']:
2218	G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,True)
2219	G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2G.wxID_AARESTRAINTADD)
2220	G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2G.wxID_AARESTRAINTPLOT)
2221
2222	# GUI defined here
2223	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
2224	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
2225	# clear menu and menu pointers
2226	Pages = []
2227
2228	txt = 'Bond'
2229	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
2230	G2frame.restrBook.AddPage(BondRestr,txt)
2231	Pages.append(txt)
2232
2233	txt = 'Angle'
2234	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
2235	G2frame.restrBook.AddPage(AngleRestr,txt)
2236	Pages.append(txt)
2237
2238	txt = 'Plane'
2239	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
2240	G2frame.restrBook.AddPage(PlaneRestr,txt)
2241	Pages.append(txt)
2242
2243	txt = 'Chiral'
2244	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
2245	G2frame.restrBook.AddPage(ChiralRestr,txt)
2246	Pages.append(txt)
2247
2248	if 'macro' in General['Type']:
2249	txt = 'Torsion'
2250	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
2251	G2frame.restrBook.AddPage(TorsionRestr,txt)
2252	Pages.append(txt)
2253
2254	txt = 'Ramachandran'
2255	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
2256	G2frame.restrBook.AddPage(RamaRestr,txt)
2257	Pages.append(txt)
2258
2259	txt = 'Chem. comp.'
2260	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
2261	G2frame.restrBook.AddPage(ChemCompRestr,txt)
2262	Pages.append(txt)
2263
2264	txt = 'General'
2265	GeneralRestr = wx.ScrolledWindow(G2frame.restrBook)
2266	G2frame.restrBook.AddPage(GeneralRestr,txt)
2267	Pages.append(txt)
2268
2269	if General['SH Texture']['Order']:
2270	txt = 'Texture'
2271	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
2272	G2frame.restrBook.AddPage(TextureRestr,txt)
2273	Pages.append(txt)
2274
2275	UpdateBondRestr(restrData['Bond'])
2276
2277	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2278
2279	# fill page selection menu
2280	menu = G2frame.dataWindow.RestraintTab
2281	for page in Pages:
2282	if menu.FindItem(page) >= 0: continue # is tab already in menu?
2283	Id = wx.NewId()
2284	TabSelectionIdDict[Id] = page
2285	menu.Append(Id,page,'')
2286	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)

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