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source: trunk/GSASIIrestrGUI.py @ 2846

Last change on this file since 2846 was 2840, checked in by vondreele, 8 years ago
fix PDB importer & reimport atoms rework RB GUI - now shows just one residue at a time & structure plot follows selection also RB parameter changes show on structure drawing add protein validator - not complete remove commented out dead code from GSAIIgrid fix bug if cancel of macro restraints selection
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File size: 90.9 KB

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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2017-05-27 16:20:45 +0000 (Sat, 27 May 2017) $
5	# $Author: vondreele $
6	# $Revision: 2840 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 2840 2017-05-27 16:20:45Z vondreele $
9	########### SVN repository information ###################
10	'''
11	GSASIIrestrGUI: Restraint GUI routines
12	----------------------------------------
13
14	Used to define restraints.
15
16	'''
17	import wx
18	import wx.grid as wg
19	import numpy as np
20	import numpy.ma as ma
21	import os.path
22	import GSASIIpath
23	GSASIIpath.SetVersionNumber("$Revision: 2840 $")
24	import GSASIImath as G2mth
25	import GSASIIlattice as G2lat
26	import GSASIIspc as G2spc
27	import GSASIIgrid as G2gd
28	import GSASIIplot as G2plt
29	import GSASIIdata as G2data
30	import GSASIIctrls as G2G
31
32	VERY_LIGHT_GREY = wx.Colour(235,235,235)
33
34	################################################################################
35	##### Restraints
36	################################################################################
37	def GetSelectedRows(widget):
38	'''Returns a list of selected rows. Rows can be selected, blocks of cells
39	or individual cells can be selected. The column for selected cells is ignored.
40	'''
41	rows = widget.GetSelectedRows()
42	if not rows:
43	top = widget.GetSelectionBlockTopLeft()
44	bot = widget.GetSelectionBlockBottomRight()
45	if top and bot:
46	rows = range(top[0][0],bot[0][0]+1)
47	if not rows:
48	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
49	return rows
50
51	def UpdateRestraints(G2frame,data,Phases,phaseName):
52	'''Respond to selection of the Restraints item on the
53	data tree
54	'''
55	if not Phases:
56	print 'There are no phases to form restraints'
57	return
58	if not len(Phases):
59	print 'There are no phases to form restraints'
60	return
61	phasedata = Phases[phaseName]
62	tabIndex = {}
63	if phaseName not in data:
64	data[phaseName] = {}
65	restrData = data[phaseName]
66	if 'Bond' not in restrData:
67	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
68	if 'Angle' not in restrData:
69	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
70	if 'Plane' not in restrData:
71	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
72	if 'Chiral' not in restrData:
73	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
74	if 'Torsion' not in restrData:
75	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
76	if 'Rama' not in restrData:
77	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
78	if 'Texture' not in restrData:
79	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
80	if 'ChemComp' not in restrData:
81	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
82	General = phasedata['General']
83	Cell = General['Cell'][1:7] #skip flag & volume
84	Amat,Bmat = G2lat.cell2AB(Cell)
85	SGData = General['SGData']
86	cx,ct,cs,cia = General['AtomPtrs']
87	Atoms = phasedata['Atoms']
88	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
89	if 'macro' in General['Type']:
90	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3] for atom in Atoms]
91	Ids = []
92	Coords = []
93	Types = []
94	else:
95	Names = ['all '+ name for name in General['AtomTypes']]
96	iBeg = len(Names)
97	Types = [name for name in General['AtomTypes']]
98	Coords = [ [] for type in Types]
99	Ids = [ 0 for type in Types]
100	Names += [atom[ct-1] for atom in Atoms]
101	Types += [atom[ct] for atom in Atoms]
102	Coords += [atom[cx:cx+3] for atom in Atoms]
103	Ids += [atom[cia+8] for atom in Atoms]
104	rama = G2data.ramachandranDist['All']
105	ramaName = 'All'
106
107	def OnSelectPhase(event):
108	dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',Phases.keys())
109	try:
110	if dlg.ShowModal() == wx.ID_OK:
111	phaseName = Phases.keys()[dlg.GetSelection()]
112	UpdateRestraints(G2frame,data,Phases,phaseName)
113	finally:
114	dlg.Destroy()
115
116	def getMacroFile(macName):
117	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
118	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
119	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
120	style=wx.OPEN \| wx.CHANGE_DIR)
121	try:
122	macro = ''
123	if dlg.ShowModal() == wx.ID_OK:
124	macfile = dlg.GetPath()
125	macro = open(macfile,'Ur')
126	head = macro.readline()
127	if macName not in head:
128	print head
129	print '** ERROR - wrong restraint macro file selected, try again **'
130	macro = []
131	finally:
132	dlg.Destroy()
133	return macro #advanced past 1st line
134
135	def OnPlotAARestraint(event):
136	page = G2frame.dataDisplay.GetSelection()
137	if 'Torsion' in G2frame.dataDisplay.GetPageText(page):
138	torNames = []
139	torNames += restrData['Torsion']['Coeff'].keys()
140	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
141	try:
142	if dlg.ShowModal() == wx.ID_OK:
143	torName = torNames[dlg.GetSelection()]
144	torsion = G2data.torsionDist[torName]
145	torCoeff = restrData['Torsion']['Coeff'][torName]
146	torList = restrData['Torsion']['Torsions']
147	Names = []
148	Angles = []
149	for i,[indx,ops,cofName,esd] in enumerate(torList):
150	if cofName == torName:
151	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
152	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
153	for atom in atoms:
154	name += ' '+atom[3]
155	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
156	angle = G2mth.getRestTorsion(XYZ,Amat)
157	Angles.append(angle)
158	Names.append(name)
159	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
160	finally:
161	dlg.Destroy()
162
163	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
164	ramaNames = ['All',]
165	ramaNames += restrData['Rama']['Coeff'].keys()
166	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
167	try:
168	if dlg.ShowModal() == wx.ID_OK:
169	ramaName = ramaNames[dlg.GetSelection()]
170	rama = G2data.ramachandranDist[ramaName]
171	ramaCoeff = []
172	if ramaName != 'All':
173	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
174	ramaList = restrData['Rama']['Ramas']
175	Names = []
176	PhiPsi = []
177	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
178	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
179	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
180	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
181	for atom in atoms:
182	name += ' '+atom[3]
183	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
184	phi,psi = G2mth.getRestRama(XYZ,Amat)
185	PhiPsi.append([phi,psi])
186	Names.append(name)
187	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
188	finally:
189	dlg.Destroy()
190
191	def OnAddRestraint(event):
192	page = G2frame.dataDisplay.GetSelection()
193	if 'Bond' in G2frame.dataDisplay.GetPageText(page):
194	AddBondRestraint(restrData['Bond'])
195	elif 'Angle' in G2frame.dataDisplay.GetPageText(page):
196	AddAngleRestraint(restrData['Angle'])
197	elif 'Plane' in G2frame.dataDisplay.GetPageText(page):
198	AddPlaneRestraint(restrData['Plane'])
199	elif 'Chem' in G2frame.dataDisplay.GetPageText(page):
200	AddChemCompRestraint(restrData['ChemComp'])
201	elif 'Texture' in G2frame.dataDisplay.GetPageText(page):
202	AddTextureRestraint(restrData['Texture'])
203
204	def OnAddAARestraint(event):
205	page = G2frame.dataDisplay.GetSelection()
206	if 'Bond' in G2frame.dataDisplay.GetPageText(page):
207	AddAABondRestraint(restrData['Bond'])
208	elif 'Angle' in G2frame.dataDisplay.GetPageText(page):
209	AddAAAngleRestraint(restrData['Angle'])
210	elif 'Plane' in G2frame.dataDisplay.GetPageText(page):
211	AddAAPlaneRestraint(restrData['Plane'])
212	elif 'Chiral' in G2frame.dataDisplay.GetPageText(page):
213	AddAAChiralRestraint(restrData['Chiral'])
214	elif 'Torsion' in G2frame.dataDisplay.GetPageText(page):
215	AddAATorsionRestraint(restrData['Torsion'])
216	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
217	AddAARamaRestraint(restrData['Rama'])
218
219	def AddBondRestraint(bondRestData):
220	Lists = {'origin':[],'target':[]}
221	for listName in ['origin','target']:
222	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
223	'Select bond restraint '+listName+' atoms',Names)
224	if dlg.ShowModal() == wx.ID_OK:
225	sel = dlg.GetSelections()
226	for x in sel:
227	if 'all' in Names[x]:
228	allType = Types[x]
229	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
230	if Type == allType and 'all' not in name:
231	Lists[listName].append([id,Type,coords])
232	else:
233	Lists[listName].append([Ids[x],Types[x],Coords[x],])
234	else:
235	break
236	if len(Lists['origin']) and len(Lists['target']):
237	bond = 1.54
238	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
239	if dlg.ShowModal() == wx.ID_OK:
240	bond = dlg.GetValue()
241	dlg.Destroy()
242	Factor = bondRestData['Range']
243	indices = (-2,-1,0,1,2)
244	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
245	origAtoms = Lists['origin']
246	targAtoms = Lists['target']
247	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
248	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
249	try:
250	Norig = 0
251	for Oid,Otype,Ocoord in origAtoms:
252	Norig += 1
253	dlg.Update(Norig)
254	for Tid,Ttype,Tcoord in targAtoms:
255	if 'macro' in General['Type']:
256	result = [[Tcoord,1,[0,0,0]],]
257	else:
258	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
259	for Txyz,Top,Tunit in result:
260	Dx = (Txyz-np.array(Ocoord))+Units
261	dx = np.inner(Amat,Dx)
262	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
263	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
264	if np.any(IndB):
265	for indb in IndB:
266	for i in range(len(indb)):
267	unit = Units[indb][i]+Tunit
268	if np.any(unit):
269	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
270	else:
271	Topstr = str(Top)
272	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
273	if newBond not in bondRestData['Bonds']:
274	bondRestData['Bonds'].append(newBond)
275	finally:
276	dlg.Destroy()
277	UpdateBondRestr(bondRestData)
278
279	def AddAABondRestraint(bondRestData):
280	macro = getMacroFile('bond')
281	if not macro:
282	return
283	macStr = macro.readline()
284	atoms = zip(Names,Coords,Ids)
285
286	Factor = bondRestData['Range']
287	while macStr:
288	items = macStr.split()
289	if 'F' in items[0]:
290	restrData['Bond']['wtFactor'] = float(items[1])
291	elif 'S' in items[0]:
292	oIds = []
293	oCoords = []
294	tIds = []
295	tCoords = []
296	res = items[1]
297	dist = float(items[2])
298	esd = float(items[3])
299	oAtm,tAtm = items[4:6]
300	for Name,coords,Id in atoms:
301	names = Name.split()
302	if res == '*' or res in names[0]:
303	if oAtm == names[2]:
304	oIds.append(Id)
305	oCoords.append(np.array(coords))
306	if tAtm == names[2]:
307	tIds.append(Id)
308	tCoords.append(np.array(coords))
309	for i,[oId,oCoord] in enumerate(zip(oIds,oCoords)):
310	for tId,tCoord in zip(tIds,tCoords)[i:]:
311	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
312	if dist/Factor < obsd < dist*Factor:
313	newBond = [[oId,tId],['1','1'],dist,esd]
314	if newBond not in bondRestData['Bonds']:
315	bondRestData['Bonds'].append(newBond)
316	macStr = macro.readline()
317	macro.close()
318	UpdateBondRestr(bondRestData)
319
320	def AddAngleRestraint(angleRestData):
321	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
322	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
323	for listName in ['A-atom','B-atom']:
324	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
325	'Select angle restraint '+listName,Names)
326	if dlg.ShowModal() == wx.ID_OK:
327	sel = dlg.GetSelections()
328	for x in sel:
329	if 'all' in Names[x]:
330	allType = Types[x]
331	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
332	if Type == allType and 'all' not in name:
333	if 'A' in listName:
334	Lists[listName].append(Type)
335	else:
336	Lists[listName].append([id,Type,coords])
337	else:
338	if 'A' in listName:
339	Lists[listName].append(Types[x])
340	else:
341	Lists[listName].append([Ids[x],Types[x],Coords[x],])
342	else:
343	break
344	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
345	if len(Lists['B-atom']):
346	value = 109.54
347	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
348	if dlg.ShowModal() == wx.ID_OK:
349	value = dlg.GetValue()
350	dlg.Destroy()
351
352	Factor = angleRestData['Range']
353	indices = (-2,-1,0,1,2)
354	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
355	VectA = []
356	for Oid,Otype,Ocoord in Lists['B-atom']:
357	IndBlist = []
358	VectB = []
359	for Tid,Ttype,Tcoord in targAtoms:
360	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
361	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
362	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
363	for Txyz,Top,Tunit in result:
364	Dx = (Txyz-Ocoord)+Units
365	dx = np.inner(Amat,Dx)
366	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
367	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
368	if np.any(IndB):
369	for indb in IndB:
370	for i in range(len(indb)):
371	if str(dx.T[indb][i]) not in IndBlist:
372	IndBlist.append(str(dx.T[indb][i]))
373	unit = Units[indb][i]+Tunit
374	if np.any(unit):
375	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
376	else:
377	Topstr = str(Top)
378	Dist = ma.getdata(dist[indb])[i]
379	if (Dist-AsumR) <= 0.:
380	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
381	VectA.append(VectB)
382	for Vects in VectA:
383	for i,vecta in enumerate(Vects):
384	for vectb in Vects[:i]:
385	if vecta[3] in Lists['A-atom']:
386	ids = [vecta[4],vecta[0],vectb[4]]
387	ops = [vecta[5],vecta[1],vectb[5]]
388	angle = [ids,ops,value,1.0]
389	if angle not in angleRestData['Angles']:
390	angleRestData['Angles'].append(angle)
391	UpdateAngleRestr(angleRestData)
392
393	def AddAAAngleRestraint(angleRestData):
394	macro = getMacroFile('angle')
395	if not macro:
396	return
397	atoms = zip(Names,Ids)
398	macStr = macro.readline()
399	while macStr:
400	items = macStr.split()
401	if 'F' in items[0]:
402	restrData['Angle']['wtFactor'] = float(items[1])
403	elif 'S' in items[0]:
404	res = items[1]
405	value = float(items[2])
406	esd = float(items[3])
407	Atms = items[4:7]
408	pAtms = ['','','']
409	for i,atm in enumerate(Atms):
410	if '+' in atm:
411	pAtms[i] = atm.strip('+')
412	ids = np.array([0,0,0])
413	rNum = -1
414	for name,id in atoms:
415	names = name.split()
416	tNum = int(names[0].split(':')[0])
417	if res in names[0]:
418	try:
419	ipos = Atms.index(names[2])
420	ids[ipos] = id
421	except ValueError:
422	continue
423	elif res == '*':
424	try:
425	ipos = Atms.index(names[2])
426	if not np.all(ids):
427	rNum = int(names[0].split(':')[0])
428	ids[ipos] = id
429	except ValueError:
430	try:
431	if tNum == rNum+1:
432	ipos = pAtms.index(names[2])
433	ids[ipos] = id
434	except ValueError:
435	continue
436	if np.all(ids):
437	angle = [list(ids),['1','1','1'],value,esd]
438	if angle not in angleRestData['Angles']:
439	angleRestData['Angles'].append(angle)
440	ids = np.array([0,0,0])
441	macStr = macro.readline()
442	macro.close()
443	UpdateAngleRestr(angleRestData)
444
445	def AddPlaneRestraint(restrData):
446	ids = []
447	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
448	'Select 4+ atoms',Names[iBeg:])
449	if dlg.ShowModal() == wx.ID_OK:
450	sel = dlg.GetSelections()
451	if len(sel) > 3:
452	for x in sel:
453	ids.append(Ids[x+iBeg])
454	ops = ['1' for i in range(len(sel))]
455	plane = [ids,ops,0.0,0.01]
456	if plane not in restrData['Planes']:
457	restrData['Planes'].append(plane)
458	else:
459	print '** ERROR - not enough atoms for a plane restraint - try again **'
460	UpdatePlaneRestr(restrData)
461
462	def AddAAPlaneRestraint(planeRestData):
463	macro = getMacroFile('plane')
464	if not macro:
465	return
466	atoms = zip(Names,Ids)
467	macStr = macro.readline()
468	while macStr:
469	items = macStr.split()
470	if 'F' in items[0]:
471	restrData['Plane']['wtFactor'] = float(items[1])
472	elif 'S' in items[0]:
473	res = items[1]
474	esd = float(items[2])
475	Atms = items[3:]
476	pAtms = ['' for i in Atms]
477	for i,atm in enumerate(Atms):
478	if '+' in atm:
479	pAtms[i] = atm.strip('+')
480	rNum = -1
481	ids = np.zeros(len(Atms))
482	ops = ['1' for i in range(len(Atms))]
483	for name,id in atoms:
484	names = name.split()
485	tNum = int(names[0].split(':')[0])
486	if res in names[0]:
487	try:
488	ipos = Atms.index(names[2])
489	ids[ipos] = id
490	except ValueError:
491	continue
492	elif res == '*':
493	try:
494	ipos = Atms.index(names[2])
495	if not np.all(ids):
496	rNum = int(names[0].split(':')[0])
497	ids[ipos] = id
498	except ValueError:
499	try:
500	if tNum == rNum+1:
501	ipos = pAtms.index(names[2])
502	ids[ipos] = id
503	except ValueError:
504	continue
505	if np.all(ids):
506	plane = [list(ids),ops,0.0,esd]
507	if plane not in planeRestData['Planes']:
508	planeRestData['Planes'].append(plane)
509	ids = np.zeros(len(Atms))
510	macStr = macro.readline()
511	macro.close()
512	UpdatePlaneRestr(planeRestData)
513
514	def AddAAChiralRestraint(chiralRestData):
515	macro = getMacroFile('chiral')
516	if not macro:
517	return
518	atoms = zip(Names,Ids)
519	macStr = macro.readline()
520	while macStr:
521	items = macStr.split()
522	if 'F' in items[0]:
523	restrData['Chiral']['wtFactor'] = float(items[1])
524	elif 'S' in items[0]:
525	res = items[1]
526	value = float(items[2])
527	esd = float(items[3])
528	Atms = items[4:8]
529	ids = np.array([0,0,0,0])
530	for name,id in atoms:
531	names = name.split()
532	if res in names[0]:
533	try:
534	ipos = Atms.index(names[2])
535	ids[ipos] = id
536	except ValueError:
537	pass
538	if np.all(ids):
539	chiral = [list(ids),['1','1','1','1'],value,esd]
540	if chiral not in chiralRestData['Volumes']:
541	chiralRestData['Volumes'].append(chiral)
542	ids = np.array([0,0,0,0])
543	macStr = macro.readline()
544	macro.close()
545	UpdateChiralRestr(chiralRestData)
546
547	def makeChains(Names,Ids):
548	Chains = {}
549	atoms = zip(Names,Ids)
550	for name,id in atoms:
551	items = name.split()
552	rnum,res = items[0].split(':')
553	if items[1] not in Chains:
554	Residues = {}
555	Chains[items[1]] = Residues
556	if int(rnum) not in Residues:
557	Residues[int(rnum)] = []
558	Residues[int(rnum)].append([res,items[2],id])
559	return Chains
560
561	def AddAATorsionRestraint(torsionRestData):
562	macro = getMacroFile('torsion')
563	if not macro:
564	return
565	Chains = makeChains(Names,Ids)
566	macStr = macro.readline()[:-1]
567	while macStr:
568	items = macStr.split()
569	if 'F' in items[0]:
570	restrData['Torsion']['wtFactor'] = float(items[1])
571	elif 'A' in items[0]:
572	name = items[10]
573	coeff = np.zeros(9)
574	for i,item in enumerate(items[1:10]):
575	coeff[i] = float(item)
576	torsionRestData['Coeff'][name] = coeff
577	elif 'S' in items[0]:
578	Name = items[1]
579	Res = items[2]
580	Esd = float(items[3])
581	Atms = items[4:8]
582	pAtms = ['','','','']
583	for i,atm in enumerate(Atms):
584	if '+' in atm:
585	pAtms[i] = atm.strip('+')
586	ids = np.array([0,0,0,0])
587	chains = Chains.keys()
588	chains.sort()
589	for chain in chains:
590	residues = Chains[chain].keys()
591	residues.sort()
592	for residue in residues:
593	if residue == residues[-1] and Res == '*':
594	continue
595	if Res != '*':
596	for res,name,id in Chains[chain][residue]:
597	if Res == res:
598	try:
599	ipos = Atms.index(name)
600	ids[ipos] = id
601	except ValueError:
602	continue
603	else:
604	try:
605	for res,name,id in Chains[chain][residue]:
606	try:
607	ipos = Atms.index(name)
608	ids[ipos] = id
609	except ValueError:
610	continue
611	for res,name,id in Chains[chain][residue+1]:
612	try:
613	ipos = pAtms.index(name)
614	ids[ipos] = id
615	except ValueError:
616	continue
617	except KeyError:
618	continue
619	if np.all(ids):
620	torsion = [list(ids),['1','1','1','1'],Name,Esd]
621	if torsion not in torsionRestData['Torsions']:
622	torsionRestData['Torsions'].append(torsion)
623	ids = np.array([0,0,0,0])
624	macStr = macro.readline()
625	macro.close()
626	UpdateTorsionRestr(torsionRestData)
627
628	def AddAARamaRestraint(ramaRestData):
629	macro = getMacroFile('Ramachandran')
630	if not macro:
631	return
632	Chains = makeChains(Names,Ids)
633	macStr = macro.readline()
634	while macStr:
635	items = macStr.split()
636	if 'F' in items[0]:
637	restrData['Rama']['wtFactor'] = float(items[1])
638	elif 'A' in items[0]:
639	nTerms = int(items[1])
640	name = items[2]
641	coeff = np.zeros((nTerms,6))
642	for i in range(nTerms):
643	macStr = macro.readline()
644	items = macStr.split()
645	for j,val in enumerate(items):
646	coeff[i][j] = float(val)
647	ramaRestData['Coeff'][name] = coeff
648	elif 'S' in items[0]:
649	Name = items[1]
650	Res = items[2]
651	Esd = float(items[3])
652	Atms = items[4:9]
653	mAtms = ['','','','','']
654	pAtms = ['','','','','']
655	for i,atm in enumerate(Atms):
656	if '+' in atm:
657	pAtms[i] = atm.strip('+')
658	elif '-' in atm:
659	mAtms[i] = atm.strip('-')
660	ids = np.array([0,0,0,0,0])
661	chains = Chains.keys()
662	chains.sort()
663	for chain in chains:
664	residues = Chains[chain].keys()
665	residues.sort()
666	if not (any(mAtms) or any(pAtms)):
667	for residue in residues:
668	for res,name,id in Chains[chain][residue]:
669	if Res == res:
670	try:
671	ipos = Atms.index(name)
672	ids[ipos] = id
673	except ValueError:
674	continue
675	if np.all(ids):
676	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
677	if rama not in ramaRestData['Ramas']:
678	ramaRestData['Ramas'].append(rama)
679	ids = np.array([0,0,0,0,0])
680	else:
681	for residue in residues[1:-1]:
682	try:
683	for res,name,id in Chains[chain][residue-1]:
684	try:
685	ipos = mAtms.index(name)
686	ids[ipos] = id
687	except ValueError:
688	continue
689	for res,name,id in Chains[chain][residue+1]:
690	try:
691	ipos = pAtms.index(name)
692	ids[ipos] = id
693	except ValueError:
694	continue
695	for res,name,id in Chains[chain][residue]:
696	if Res == res:
697	try:
698	ipos = Atms.index(name)
699	ids[ipos] = id
700	except ValueError:
701	continue
702	if np.all(ids):
703	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
704	if rama not in ramaRestData['Ramas']:
705	ramaRestData['Ramas'].append(rama)
706	ids = np.array([0,0,0,0,0])
707	except KeyError:
708	continue
709	macStr = macro.readline()
710	macro.close()
711	UpdateRamaRestr(ramaRestData)
712
713	def AddChemCompRestraint(chemcompRestData):
714	ids = []
715	factors = []
716	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
717	'Select atoms',Names)
718	if dlg.ShowModal() == wx.ID_OK:
719	sel = dlg.GetSelections()
720	for x in sel:
721	if 'all' in Names[x]:
722	allType = Types[x]
723	for name,Type,id in zip(Names,Types,Ids):
724	if Type == allType and 'all' not in name:
725	ids.append(id)
726	factors.append(1.0)
727	else:
728	ids.append(Ids[x])
729	factors.append(1.0)
730	dlg.Destroy()
731	if len(ids) > 0:
732	value = 1.0
733	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
734	if dlg.ShowModal() == wx.ID_OK:
735	value = dlg.GetValue()
736	comp = [ids,factors,value,0.01]
737	if comp not in chemcompRestData['Sites']:
738	chemcompRestData['Sites'].append(comp)
739	UpdateChemcompRestr(chemcompRestData)
740	else:
741	print '** ERROR - not enough atoms for a composition restraint - try again **'
742
743	def AddTextureRestraint(textureRestData):
744	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
745	if dlg.ShowModal() == wx.ID_OK:
746	text = dlg.GetValue()
747	vals = text.split()
748	try:
749	hkl = [int(vals[i]) for i in range(3)]
750	texture = [hkl,24,0.01,False,1.0]
751	if texture not in textureRestData['HKLs']:
752	textureRestData['HKLs'].append(texture)
753	UpdateTextureRestr(textureRestData)
754	except (ValueError,IndexError):
755	print '** ERROR - bad input of h k l - try again **'
756	dlg.Destroy()
757
758	def WtBox(wind,restData):
759	if 'Range' not in restData: restData['Range'] = 1.1 #patch
760
761	def OnUseData(event):
762	Obj = event.GetEventObject()
763	restData['Use'] = Obj.GetValue()
764
765	wtBox = wx.BoxSizer(wx.HORIZONTAL)
766	wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor:'),0,wx.ALIGN_CENTER_VERTICAL)
767	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
768	wtBox.Add(wtfactor,0,wx.ALIGN_CENTER_VERTICAL)
769	useData = wx.CheckBox(wind,-1,label=' Use?')
770	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
771	useData.SetValue(restData['Use'])
772	wtBox.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
773	if 'Bonds' in restData or 'Angles' in restData:
774	wtBox.Add(wx.StaticText(wind,-1,' Search range:'),0,wx.ALIGN_CENTER_VERTICAL)
775	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
776	wtBox.Add(sRange,0,wx.ALIGN_CENTER_VERTICAL)
777	wtBox.Add(wx.StaticText(wind,-1,'(x sum(atom radii)'),0,wx.ALIGN_CENTER_VERTICAL)
778	return wtBox
779
780	def OnRowSelect(event):
781	r,c = event.GetRow(),event.GetCol()
782	Obj = event.GetEventObject()
783	if r < 0 and c < 0:
784	if Obj.IsSelection():
785	Obj.ClearSelection()
786	else:
787	for row in range(Obj.GetNumberRows()):
788	Obj.SelectRow(row,True)
789	elif c < 0: #only row clicks
790	if event.ControlDown():
791	if r in Obj.GetSelectedRows():
792	Obj.DeselectRow(r)
793	else:
794	Obj.SelectRow(r,True)
795	elif event.ShiftDown():
796	indxs = Obj.GetSelectedRows()
797	Obj.ClearSelection()
798	ibeg = 0
799	if indxs:
800	ibeg = indxs[-1]
801	for row in range(ibeg,r+1):
802	Obj.SelectRow(row,True)
803	else:
804	Obj.ClearSelection()
805	Obj.SelectRow(r,True)
806
807
808	def UpdateBondRestr(bondRestData):
809
810	def OnCellChange(event):
811	r,c = event.GetRow(),event.GetCol()
812	try:
813	new = float(bondTable.GetValue(r,c))
814	if new <= 0.:
815	raise ValueError
816	bondRestData['Bonds'][r][c] = new
817	except ValueError:
818	pass
819	wx.CallAfter(UpdateBondRestr,bondRestData)
820
821	def OnChangeValue(event):
822	rows = GetSelectedRows(Bonds)
823	if not rows:
824	return
825	Bonds.ClearSelection()
826	val = bondList[rows[0]][2]
827	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
828	if dlg.ShowModal() == wx.ID_OK:
829	parm = dlg.GetValue()
830	for r in rows:
831	bondRestData['Bonds'][r][2] = parm
832	dlg.Destroy()
833	UpdateBondRestr(bondRestData)
834
835	def OnChangeEsd(event):
836	rows = GetSelectedRows(Bonds)
837	if not rows:
838	return
839	Bonds.ClearSelection()
840	val = bondList[rows[0]][3]
841	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
842	if dlg.ShowModal() == wx.ID_OK:
843	parm = dlg.GetValue()
844	for r in rows:
845	bondRestData['Bonds'][r][3] = parm
846	dlg.Destroy()
847	UpdateBondRestr(bondRestData)
848
849	def OnDeleteRestraint(event):
850	rows = GetSelectedRows(Bonds)
851	if not rows:
852	return
853	Bonds.ClearSelection()
854	rows.sort()
855	rows.reverse()
856	for row in rows:
857	bondList.remove(bondList[row])
858	UpdateBondRestr(bondRestData)
859
860	#BondRestr.DestroyChildren()
861	if BondRestr.GetSizer():
862	BondRestr.GetSizer().Clear(True)
863	mainSizer = wx.BoxSizer(wx.VERTICAL)
864	mainSizer.Add((5,5),0)
865	mainSizer.Add(WtBox(BondRestr,bondRestData),0,wx.ALIGN_CENTER_VERTICAL)
866
867	bondList = bondRestData['Bonds']
868	if len(bondList) and len(bondList[0]) == 6: #patch
869	bondList = bondRestData['Bonds'] = []
870	if len(bondList):
871	table = []
872	rowLabels = []
873	bad = []
874	chisq = 0.
875	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
876	if 'macro' in General['Type']:
877	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
878	for i,[indx,ops,obs,esd] in enumerate(bondList):
879	try:
880	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
881	name = ''
882	for atom in atoms:
883	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
884	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
885	calc = G2mth.getRestDist(XYZ,Amat)
886	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
887	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
888	rowLabels.append(str(i))
889	except KeyError:
890	print '** WARNING - missing atom - restraint deleted **'
891	bad.append(i)
892	else:
893	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
894	for i,[indx,ops,obs,esd] in enumerate(bondList):
895	try:
896	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
897	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
898	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
899	calc = G2mth.getRestDist(XYZ,Amat)
900	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
901	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
902	rowLabels.append(str(i))
903	except KeyError:
904	print '** WARNING - missing atom - restraint deleted **'
905	bad.append(i)
906	if len(bad):
907	bad.reverse()
908	for ibad in bad:
909	del bondList[ibad]
910	if len(bondList):
911	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
912	Bonds = G2G.GSGrid(BondRestr)
913	Bonds.SetTable(bondTable, True)
914	Bonds.AutoSizeColumns(False)
915	for r in range(len(bondList)):
916	for c in [0,1,4]:
917	Bonds.SetReadOnly(r,c,True)
918	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
919	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
920	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
921	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
922	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
923	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
924	mainSizer.Add(wx.StaticText(BondRestr,-1,
925	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
926	%(chisq,chisq/len(bondList))),0,wx.ALIGN_CENTER_VERTICAL)
927	mainSizer.Add(Bonds,0,)
928	else:
929	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
930	else:
931	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
932
933	BondRestr.SetSizer(mainSizer)
934	Size = mainSizer.Fit(G2frame.dataFrame)
935	Size[0] = 600
936	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
937	BondRestr.SetSize(Size)
938	BondRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
939	G2frame.dataFrame.setSizePosLeft(Size)
940
941	def UpdateAngleRestr(angleRestData):
942
943	def OnCellChange(event):
944	r,c = event.GetRow(),event.GetCol()
945	try:
946	new = float(angleTable.GetValue(r,c))
947	if new <= 0. or new > 180.:
948	raise ValueError
949	angleRestData['Angles'][r][c] = new
950	except ValueError:
951	pass
952	wx.CallAfter(UpdateAngleRestr,angleRestData)
953
954	def OnChangeValue(event):
955	rows = GetSelectedRows(Angles)
956	if not rows:
957	return
958	Angles.ClearSelection()
959	val = angleList[rows[0]][2]
960	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
961	if dlg.ShowModal() == wx.ID_OK:
962	parm = dlg.GetValue()
963	for r in rows:
964	angleRestData['Angles'][r][2] = parm
965	dlg.Destroy()
966	UpdateAngleRestr(angleRestData)
967
968	def OnChangeEsd(event):
969	rows = GetSelectedRows(Angles)
970	if not rows:
971	return
972	Angles.ClearSelection()
973	val = angleList[rows[0]][3]
974	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
975	if dlg.ShowModal() == wx.ID_OK:
976	parm = dlg.GetValue()
977	for r in rows:
978	angleRestData['Angles'][r][3] = parm
979	dlg.Destroy()
980	UpdateAngleRestr(angleRestData)
981
982	def OnDeleteRestraint(event):
983	rows = GetSelectedRows(Angles)
984	if not rows:
985	return
986	rows.sort()
987	rows.reverse()
988	for row in rows:
989	angleList.remove(angleList[row])
990	UpdateAngleRestr(angleRestData)
991
992	#AngleRestr.DestroyChildren()
993	if AngleRestr.GetSizer():
994	AngleRestr.GetSizer().Clear(True)
995	mainSizer = wx.BoxSizer(wx.VERTICAL)
996	mainSizer.Add((5,5),0)
997	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,wx.ALIGN_CENTER_VERTICAL)
998
999	angleList = angleRestData['Angles']
1000	if len(angleList):
1001	table = []
1002	rowLabels = []
1003	bad = []
1004	chisq = 0.
1005	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1006	if 'macro' in General['Type']:
1007	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1008	for i,[indx,ops,obs,esd] in enumerate(angleList):
1009	try:
1010	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1011	name = ''
1012	for atom in atoms:
1013	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1014	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1015	calc = G2mth.getRestAngle(XYZ,Amat)
1016	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1017	table.append([name[:-3],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	else:
1023	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1024	for i,[indx,ops,obs,esd] in enumerate(angleList):
1025	try:
1026	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1027	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1028	'+('+ops[2]+')'
1029	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1030	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1031	calc = G2mth.getRestAngle(XYZ,Amat)
1032	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1033	table.append([name,calc,obs,esd,(obs-calc)/esd])
1034	rowLabels.append(str(i))
1035	except KeyError:
1036	print '** WARNING - missing atom - restraint deleted **'
1037	bad.append(i)
1038	if len(bad):
1039	bad.reverse()
1040	for ibad in bad:
1041	del angleList[ibad]
1042	if len(angleList):
1043	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1044	Angles = G2G.GSGrid(AngleRestr)
1045	Angles.SetTable(angleTable, True)
1046	Angles.AutoSizeColumns(False)
1047	for r in range(len(angleList)):
1048	for c in [0,1,4]:
1049	Angles.SetReadOnly(r,c,True)
1050	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1051	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1052	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1053	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1054	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1055	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1056	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1057	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1058	%(chisq,chisq/len(angleList))),0,wx.ALIGN_CENTER_VERTICAL)
1059	mainSizer.Add(Angles,0,)
1060	else:
1061	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1062	else:
1063	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1064
1065	AngleRestr.SetSizer(mainSizer)
1066	Size = mainSizer.Fit(G2frame.dataFrame)
1067	Size[0] = 600
1068	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1069	AngleRestr.SetSize(Size)
1070	AngleRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1071	G2frame.dataFrame.setSizePosLeft(Size)
1072
1073	def UpdatePlaneRestr(planeRestData):
1074
1075	items = G2frame.dataFrame.RestraintEdit.GetMenuItems()
1076	for item in items:
1077	if item.GetLabel() in ['Change value']:
1078	item.Enable(False)
1079
1080	def OnCellChange(event):
1081	r,c = event.GetRow(),event.GetCol()
1082	try:
1083	new = float(planeTable.GetValue(r,c))
1084	if new <= 0.:
1085	raise ValueError
1086	planeRestData['Planes'][r][c] = new
1087	except ValueError:
1088	pass
1089	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1090
1091	def OnChangeEsd(event):
1092	rows = GetSelectedRows(Planes)
1093	if not rows:
1094	return
1095	Planes.ClearSelection()
1096	val = planeList[rows[0]][3]
1097	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1098	if dlg.ShowModal() == wx.ID_OK:
1099	parm = dlg.GetValue()
1100	for r in rows:
1101	planeRestData['Planes'][r][3] = parm
1102	dlg.Destroy()
1103	UpdatePlaneRestr(planeRestData)
1104
1105	def OnDeleteRestraint(event):
1106	rows = GetSelectedRows(Planes)
1107	if not rows:
1108	return
1109	rows.sort()
1110	rows.reverse()
1111	for row in rows:
1112	planeList.remove(planeList[row])
1113	UpdatePlaneRestr(planeRestData)
1114
1115	#PlaneRestr.DestroyChildren()
1116	if PlaneRestr.GetSizer():
1117	PlaneRestr.GetSizer().Clear(True)
1118	mainSizer = wx.BoxSizer(wx.VERTICAL)
1119	mainSizer.Add((5,5),0)
1120	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,wx.ALIGN_CENTER_VERTICAL)
1121
1122	planeList = planeRestData['Planes']
1123	if len(planeList):
1124	table = []
1125	rowLabels = []
1126	bad = []
1127	chisq = 0.
1128	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1129	if 'macro' in General['Type']:
1130	colLabels = ['(res) atom','calc','target','esd']
1131	for i,[indx,ops,obs,esd] in enumerate(planeList):
1132	try:
1133	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1134	name = ''
1135	for a,atom in enumerate(atoms):
1136	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1137	if (a+1)%3 == 0:
1138	name += '\n'
1139	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1140	calc = G2mth.getRestPlane(XYZ,Amat)
1141	chisq += planeRestData['wtFactor']((calc)/esd)*2
1142	table.append([name[:-3],calc,obs,esd])
1143	rowLabels.append(str(i))
1144	except KeyError:
1145	print '** WARNING - missing atom - restraint deleted **'
1146	bad.append(i)
1147	else:
1148	colLabels = ['atom+SymOp','calc','target','esd']
1149	for i,[indx,ops,obs,esd] in enumerate(planeList):
1150	try:
1151	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1152	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1153	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1154	calc = G2mth.getRestPlane(XYZ,Amat)
1155	chisq += planeRestData['wtFactor']((calc)/esd)*2
1156	name = ''
1157	for a,atom in enumerate(atoms):
1158	name += atom+'+ ('+ops[a]+'),'
1159	if (a+1)%3 == 0:
1160	name += '\n'
1161	table.append([name[:-1],calc,obs,esd])
1162	rowLabels.append(str(i))
1163	except KeyError:
1164	print '** WARNING - missing atom - restraint deleted **'
1165	bad.append(i)
1166	if len(bad):
1167	bad.reverse()
1168	for ibad in bad:
1169	del planeList[ibad]
1170	if len(planeList):
1171	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1172	Planes = G2G.GSGrid(PlaneRestr)
1173	Planes.SetTable(planeTable, True)
1174	Planes.AutoSizeColumns(False)
1175	Planes.AutoSizeRows(False)
1176	for r in range(len(planeList)):
1177	for c in range(3):
1178	Planes.SetReadOnly(r,c,True)
1179	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1180	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1181	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1182	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1183	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1184	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1185	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1186	%(chisq,chisq/len(planeList))),0,wx.ALIGN_CENTER_VERTICAL)
1187	mainSizer.Add(Planes,0,)
1188	else:
1189	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1190	else:
1191	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1192
1193	PlaneRestr.SetSizer(mainSizer)
1194	Size = mainSizer.Fit(G2frame.dataFrame)
1195	Size[0] = 600
1196	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1197	PlaneRestr.SetSize(Size)
1198	PlaneRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1199	G2frame.dataFrame.setSizePosLeft(Size)
1200
1201	def UpdateChiralRestr(chiralRestData):
1202
1203	def OnCellChange(event):
1204	r,c = event.GetRow(),event.GetCol()
1205	try:
1206	new = float(volumeTable.GetValue(r,c))
1207	if new <= 0.:
1208	raise ValueError
1209	chiralRestData['Volumes'][r][c] = new
1210	except ValueError:
1211	pass
1212	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1213
1214	def OnDeleteRestraint(event):
1215	rows = GetSelectedRows(Volumes)
1216	if not rows:
1217	return
1218	rows.sort()
1219	rows.reverse()
1220	for row in rows:
1221	volumeList.remove(volumeList[row])
1222	UpdateChiralRestr(chiralRestData)
1223
1224	def OnChangeValue(event):
1225	rows = GetSelectedRows(Volumes)
1226	if not rows:
1227	return
1228	Volumes.ClearSelection()
1229	val = volumeList[rows[0]][2]
1230	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1231	if dlg.ShowModal() == wx.ID_OK:
1232	parm = dlg.GetValue()
1233	for r in rows:
1234	chiralRestData['Volumes'][r][2] = parm
1235	dlg.Destroy()
1236	UpdateChiralRestr(chiralRestData)
1237
1238	def OnChangeEsd(event):
1239	rows = GetSelectedRows(Volumes)
1240	if not rows:
1241	return
1242	Volumes.ClearSelection()
1243	val = volumeList[rows[0]][3]
1244	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1245	if dlg.ShowModal() == wx.ID_OK:
1246	parm = dlg.GetValue()
1247	for r in rows:
1248	chiralRestData['Volumes'][r][3] = parm
1249	dlg.Destroy()
1250	UpdateChiralRestr(chiralRestData)
1251
1252	#ChiralRestr.DestroyChildren()
1253	if ChiralRestr.GetSizer():
1254	ChiralRestr.GetSizer().Clear(True)
1255	mainSizer = wx.BoxSizer(wx.VERTICAL)
1256	mainSizer.Add((5,5),0)
1257	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,wx.ALIGN_CENTER_VERTICAL)
1258
1259	volumeList = chiralRestData['Volumes']
1260	if len(volumeList):
1261	table = []
1262	rowLabels = []
1263	bad = []
1264	chisq = 0.
1265	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1266	if 'macro' in General['Type']:
1267	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1268	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1269	try:
1270	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1271	name = ''
1272	for atom in atoms:
1273	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1274	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1275	calc = G2mth.getRestChiral(XYZ,Amat)
1276	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1277	table.append([name,calc,obs,esd,(obs-calc)/esd])
1278	rowLabels.append(str(i))
1279	except KeyError:
1280	print '** WARNING - missing atom - restraint deleted **'
1281	bad.append(i)
1282	else:
1283	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1284	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1285	try:
1286	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1287	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1288	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1289	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1290	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1291	calc = G2mth.getRestChiral(XYZ,Amat)
1292	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1293	table.append([name,calc,obs,esd,(obs-calc)/esd])
1294	rowLabels.append(str(i))
1295	except KeyError:
1296	print '** WARNING - missing atom - restraint deleted **'
1297	bad.append(i)
1298	if len(bad):
1299	bad.reverse()
1300	for ibad in bad:
1301	del volumeList[ibad]
1302	if len(volumeList):
1303	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1304	Volumes = G2G.GSGrid(ChiralRestr)
1305	Volumes.SetTable(volumeTable, True)
1306	Volumes.AutoSizeColumns(False)
1307	for r in range(len(volumeList)):
1308	for c in [0,1,4]:
1309	Volumes.SetReadOnly(r,c,True)
1310	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1311	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1312	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1313	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1314	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1315	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1316	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1317	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1318	%(chisq,chisq/len(volumeList))),0,wx.ALIGN_CENTER_VERTICAL)
1319	mainSizer.Add(Volumes,0,)
1320	else:
1321	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1322	else:
1323	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1324
1325	ChiralRestr.SetSizer(mainSizer)
1326	Size = mainSizer.Fit(G2frame.dataFrame)
1327	Size[0] = 600
1328	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1329	ChiralRestr.SetSize(Size)
1330	ChiralRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1331	G2frame.dataFrame.setSizePosLeft(Size)
1332
1333	def UpdateTorsionRestr(torsionRestData):
1334
1335	def OnCellChange(event):
1336	r,c = event.GetRow(),event.GetCol()
1337	try:
1338	new = float(torsionTable.GetValue(r,c))
1339	if new <= 0. or new > 5.:
1340	raise ValueError
1341	torsionRestData['Torsions'][r][3] = new #only esd is editable
1342	except ValueError:
1343	pass
1344	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1345
1346	def OnDeleteRestraint(event):
1347	rows = GetSelectedRows(TorsionRestr.Torsions)
1348	if not rows:
1349	return
1350	rows.sort()
1351	rows.reverse()
1352	for row in rows:
1353	torsionList.remove(torsionList[row])
1354	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1355
1356	def OnChangeEsd(event):
1357	rows = GetSelectedRows(TorsionRestr.Torsions)
1358	if not rows:
1359	return
1360	TorsionRestr.Torsions.ClearSelection()
1361	val = torsionList[rows[0]][4]
1362	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1363	if dlg.ShowModal() == wx.ID_OK:
1364	parm = dlg.GetValue()
1365	for r in rows:
1366	torsionRestData['Torsions'][r][4] = parm
1367	dlg.Destroy()
1368	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1369
1370	#TorsionRestr.DestroyChildren()
1371	if TorsionRestr.GetSizer():
1372	TorsionRestr.GetSizer().Clear(True)
1373	mainSizer = wx.BoxSizer(wx.VERTICAL)
1374	mainSizer.Add((5,5),0)
1375	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL)
1376
1377	coeffDict = torsionRestData['Coeff']
1378	torsionList = torsionRestData['Torsions']
1379	if len(torsionList):
1380	table = []
1381	rowLabels = []
1382	bad = []
1383	chisq = 0.
1384	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1385	if 'macro' in General['Type']:
1386	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1387	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1388	try:
1389	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1390	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1391	for atom in atoms:
1392	name += ' '+atom[3]
1393	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1394	tor = G2mth.getRestTorsion(XYZ,Amat)
1395	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1396	chisq += torsionRestData['wtFactor'](restr/esd)*2
1397	table.append([name,cofName,tor,calc,restr,esd])
1398	rowLabels.append(str(i))
1399	except KeyError:
1400	print '** WARNING - missing atom - restraint deleted **'
1401	bad.append(i)
1402	if len(bad):
1403	bad.reverse()
1404	for ibad in bad:
1405	del torsionList[ibad]
1406	if len(torsionList):
1407	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1408	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1409	TorsionRestr.Torsions.SetTable(torsionTable, True)
1410	TorsionRestr.Torsions.AutoSizeColumns(False)
1411	for r in range(len(torsionList)):
1412	for c in range(5):
1413	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1414	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1415	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1416	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1417	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1418	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1419	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1420	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1421	%(chisq,chisq/len(torsionList))),0,wx.ALIGN_CENTER_VERTICAL)
1422	mainSizer.Add(TorsionRestr.Torsions,0,)
1423
1424	mainSizer.Add((5,5))
1425	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1426	table = []
1427	rowLabels = []
1428	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1429	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1430	for item in coeffDict:
1431	rowLabels.append(item)
1432	table.append(coeffDict[item])
1433	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1434	Coeff = G2G.GSGrid(TorsionRestr)
1435	Coeff.SetTable(coeffTable, True)
1436	Coeff.AutoSizeColumns(False)
1437	for r in range(len(coeffDict)):
1438	for c in range(9):
1439	Coeff.SetReadOnly(r,c,True)
1440	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1441	mainSizer.Add(Coeff,0,)
1442	else:
1443	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1444	else:
1445	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1446
1447	TorsionRestr.SetSizer(mainSizer)
1448	Size = mainSizer.Fit(G2frame.dataFrame)
1449	Size[0] = 600
1450	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1451	TorsionRestr.SetSize(Size)
1452	TorsionRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1453	G2frame.dataFrame.setSizePosLeft(Size)
1454
1455	def UpdateRamaRestr(ramaRestData):
1456
1457	def OnCellChange(event):
1458	r,c = event.GetRow(),event.GetCol()
1459	try:
1460	new = float(ramaTable.GetValue(r,c))
1461	if new <= 0. or new > 5.:
1462	raise ValueError
1463	ramaRestData['Ramas'][r][4] = new #only esd is editable
1464	except ValueError:
1465	pass
1466	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1467
1468	def OnDeleteRestraint(event):
1469	rows = GetSelectedRows(RamaRestr.Ramas)
1470	if not rows:
1471	return
1472	rows.sort()
1473	rows.reverse()
1474	for row in rows:
1475	ramaList.remove(ramaList[row])
1476	UpdateRamaRestr(ramaRestData)
1477
1478	def OnChangeEsd(event):
1479	rows = GetSelectedRows(RamaRestr.Ramas)
1480	if not rows:
1481	return
1482	RamaRestr.Ramas.ClearSelection()
1483	val = ramaList[rows[0]][4]
1484	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1485	if dlg.ShowModal() == wx.ID_OK:
1486	parm = dlg.GetValue()
1487	for r in rows:
1488	ramaRestData['Ramas'][r][4] = parm
1489	dlg.Destroy()
1490	UpdateRamaRestr(ramaRestData)
1491
1492	#RamaRestr.DestroyChildren()
1493	if RamaRestr.GetSizer():
1494	RamaRestr.GetSizer().Clear(True)
1495	mainSizer = wx.BoxSizer(wx.VERTICAL)
1496	mainSizer.Add((5,5),0)
1497	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL)
1498
1499	ramaList = ramaRestData['Ramas']
1500	coeffDict = ramaRestData['Coeff']
1501	if len(ramaList):
1502	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
1503	table = []
1504	rowLabels = []
1505	bad = []
1506	chisq = 0.
1507	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1508	if 'macro' in General['Type']:
1509	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1510	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1511	try:
1512	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1513	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1514	for atom in atoms:
1515	name += ' '+atom[3]
1516	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1517	phi,psi = G2mth.getRestRama(XYZ,Amat)
1518	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1519	chisq += ramaRestData['wtFactor'](restr/esd)*2
1520	table.append([name,cofName,phi,psi,calc,restr,esd])
1521	rowLabels.append(str(i))
1522	except KeyError:
1523	print '** WARNING - missing atom - restraint deleted **'
1524	bad.append(i)
1525	if len(bad):
1526	bad.reverse()
1527	for ibad in bad:
1528	del ramaList[ibad]
1529	if len(ramaList):
1530	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1531	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1532	RamaRestr.Ramas.SetTable(ramaTable, True)
1533	RamaRestr.Ramas.AutoSizeColumns(False)
1534	for r in range(len(ramaList)):
1535	for c in range(6):
1536	RamaRestr.Ramas.SetReadOnly(r,c,True)
1537	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1538	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1539	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1540	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1541	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1542	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1543	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1544	%(chisq,chisq/len(ramaList))),0,wx.ALIGN_CENTER_VERTICAL)
1545	mainSizer.Add(RamaRestr.Ramas,0,)
1546	else:
1547	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1548	else:
1549	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1550	mainSizer.Add((5,5))
1551	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1552	if len(coeffDict):
1553	table = []
1554	rowLabels = []
1555	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1556	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1557	for item in coeffDict:
1558	for i,term in enumerate(coeffDict[item]):
1559	rowLabels.append(item+' term:'+str(i))
1560	table.append(term)
1561	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1562	Coeff = G2G.GSGrid(RamaRestr)
1563	Coeff.SetTable(coeffTable, True)
1564	Coeff.AutoSizeColumns(False)
1565	for r in range(Coeff.GetNumberRows()):
1566	for c in range(6):
1567	Coeff.SetReadOnly(r,c,True)
1568	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1569	mainSizer.Add(Coeff,0,)
1570
1571	RamaRestr.SetSizer(mainSizer)
1572	Size = mainSizer.Fit(G2frame.dataFrame)
1573	Size[0] = 600
1574	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1575	RamaRestr.SetSize(Size)
1576	RamaRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1577	G2frame.dataFrame.setSizePosLeft(Size)
1578
1579	def UpdateChemcompRestr(chemcompRestData):
1580
1581	def OnCellChange(event):
1582	r,c = event.GetRow(),event.GetCol()
1583	rowLabl = ChemComps.GetRowLabelValue(r)
1584	row = int(rowLabl.split(':')[1])
1585	if 'Restr' in rowLabl:
1586	try:
1587	new = float(chemcompTable.GetValue(r,c))
1588	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1589	except ValueError:
1590	pass
1591	else:
1592	try:
1593	new = float(chemcompTable.GetValue(r,c))
1594	id = int(rowLabl.split(':')[2])
1595	chemcompRestData['Sites'][row][1][id] = new #only factor
1596	except ValueError:
1597	pass
1598	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1599
1600	def OnDeleteRestraint(event):
1601	#rows = GetSelectedRows()
1602	rows = ChemComps.GetSelectedRows()
1603	if not rows:
1604	return
1605	rowLabl = ChemComps.GetRowLabelValue(r)
1606	row = int(rowLabl.split(':')[1])
1607	if 'Restr' in rowLabl:
1608	del chemcompList[row]
1609	else:
1610	term = int(rowLabl.split(':')[2])
1611	del chemcompList[row][0][term]
1612	del chemcompList[row][1][term]
1613	UpdateChemcompRestr(chemcompRestData)
1614
1615	def OnChangeValue(event):
1616	rows = GetSelectedRows(ChemComps)
1617	if not rows:
1618	return
1619	ChemComps.ClearSelection()
1620	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1621	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1622	if dlg.ShowModal() == wx.ID_OK:
1623	parm = dlg.GetValue()
1624	for r in rows:
1625	rowLabl = ChemComps.GetRowLabelValue(r)
1626	if 'term' in rowLabl:
1627	items = rowLabl.split(':')
1628	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1629	dlg.Destroy()
1630	UpdateChemcompRestr(chemcompRestData)
1631
1632	#ChemCompRestr.DestroyChildren()
1633	if ChemCompRestr.GetSizer():
1634	ChemCompRestr.GetSizer().Clear(True)
1635	mainSizer = wx.BoxSizer(wx.VERTICAL)
1636	mainSizer.Add((5,5),0)
1637	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,wx.ALIGN_CENTER_VERTICAL)
1638	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1639	'NB: The chemical restraint sum is over the unit cell contents'),0,wx.ALIGN_CENTER_VERTICAL)
1640	mainSizer.Add((5,5),0)
1641
1642	chemcompList = chemcompRestData['Sites']
1643	if len(chemcompList):
1644	table = []
1645	rowLabels = []
1646	bad = []
1647	chisq = 0.
1648	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1649	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1650	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1651	try:
1652	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1653	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1654	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1655	mulfrac = mul*frac
1656	calcs = mulfracfactors
1657	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1658	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1659	table.append([atom,mf,fr,clc,'',''])
1660	rowLabels.append('term:'+str(i)+':'+str(iatm))
1661	table.append(['Sum','','',np.sum(calcs),obs,esd])
1662	rowLabels.append('Restr:'+str(i))
1663	except KeyError:
1664	print '** WARNING - missing atom - restraint deleted **'
1665	bad.append(i)
1666	if len(bad):
1667	bad.reverse()
1668	for ibad in bad:
1669	del chemcompList[ibad]
1670	if len(chemcompList):
1671	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1672	ChemComps = G2G.GSGrid(ChemCompRestr)
1673	ChemComps.SetTable(chemcompTable, True)
1674	ChemComps.AutoSizeColumns(False)
1675	for r in range(chemcompTable.GetNumberRows()):
1676	for c in range(2):
1677	ChemComps.SetReadOnly(r,c,True)
1678	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1679	if 'Restr' in ChemComps.GetRowLabelValue(r):
1680	for c in range(4):
1681	ChemComps.SetReadOnly(r,c,True)
1682	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1683	for c in [1,2]:
1684	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1685	else:
1686	for c in [3,4,5]:
1687	ChemComps.SetReadOnly(r,c,True)
1688	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1689	for c in [4,5]:
1690	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1691
1692	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1693	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1694	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1695	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1696	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1697	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1698	%(chisq,chisq/len(chemcompList))),0,wx.ALIGN_CENTER_VERTICAL)
1699	mainSizer.Add(ChemComps,0,)
1700	else:
1701	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1702	else:
1703	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1704
1705	ChemCompRestr.SetSizer(mainSizer)
1706	Size = mainSizer.Fit(G2frame.dataFrame)
1707	Size[0] = 600
1708	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1709	ChemCompRestr.SetSize(Size)
1710	ChemCompRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1711	G2frame.dataFrame.setSizePosLeft(Size)
1712
1713
1714	def UpdateTextureRestr(textureRestData):
1715
1716	def OnDeleteRestraint(event):
1717	rows = GetSelectedRows(Textures)
1718	if not rows:
1719	return
1720	rows.sort()
1721	rows.reverse()
1722	for row in rows:
1723	textureList.remove(textureList[row])
1724	wx.CallAfter(UpdateTextureRestr,textureRestData)
1725
1726	def OnCellChange(event):
1727	r,c = event.GetRow(),event.GetCol()
1728	try:
1729	if c == 1: #grid size
1730	new = int(textureTable.GetValue(r,c))
1731	if new < 6 or new > 24:
1732	raise ValueError
1733	elif c in [2,4]: #esds
1734	new = float(textureTable.GetValue(r,c))
1735	if new < -1. or new > 2.:
1736	raise ValueError
1737	else:
1738	new = textureTable.GetValue(r,c)
1739	textureRestData['HKLs'][r][c] = new
1740	except ValueError:
1741	pass
1742	wx.CallAfter(UpdateTextureRestr,textureRestData)
1743
1744	#TextureRestr.DestroyChildren()
1745	if TextureRestr.GetSizer():
1746	TextureRestr.GetSizer().Clear(True)
1747	mainSizer = wx.BoxSizer(wx.VERTICAL)
1748	mainSizer.Add((5,5),0)
1749	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,wx.ALIGN_CENTER_VERTICAL)
1750	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1751	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1752	' "unit esd" gives a bias toward a flatter polefigure'),0,wx.ALIGN_CENTER_VERTICAL)
1753	mainSizer.Add((5,5),0)
1754
1755	textureList = textureRestData['HKLs']
1756	if len(textureList):
1757	table = []
1758	rowLabels = []
1759	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1760	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1761	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1762	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1763	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1764	rowLabels.append(str(i))
1765	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1766	Textures = G2G.GSGrid(TextureRestr)
1767	Textures.SetTable(textureTable, True)
1768	Textures.AutoSizeColumns(False)
1769	for r in range(len(textureList)):
1770	Textures.SetReadOnly(r,0,True)
1771	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1772	if not textureTable.GetValue(r,3):
1773	Textures.SetReadOnly(r,4,True)
1774	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1775	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1776	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1777	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1778	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1779	mainSizer.Add(Textures,0,)
1780	else:
1781	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1782	TextureRestr.SetSizer(mainSizer)
1783	Size = mainSizer.Fit(G2frame.dataFrame)
1784	Size[0] = 600
1785	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1786	TextureRestr.SetSize(Size)
1787	TextureRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1788	G2frame.dataFrame.setSizePosLeft(Size)
1789
1790	def OnPageChanged(event):
1791	#print 'OnPageChanged'
1792	page = event.GetSelection()
1793	text = G2frame.dataDisplay.GetPageText(page)
1794	G2frame.dataFrame.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change value')
1795	if text == 'Bond':
1796	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1797	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1798	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1799	bondRestData = restrData['Bond']
1800	UpdateBondRestr(bondRestData)
1801	elif text == 'Angle':
1802	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1803	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1804	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1805	angleRestData = restrData['Angle']
1806	UpdateAngleRestr(angleRestData)
1807	elif text == 'Plane':
1808	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1809	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1810	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1811	planeRestData = restrData['Plane']
1812	UpdatePlaneRestr(planeRestData)
1813	elif text == 'Chiral':
1814	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1815	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1816	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1817	chiralRestData = restrData['Chiral']
1818	UpdateChiralRestr(chiralRestData)
1819	elif text == 'Torsion':
1820	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1821	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1822	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1823	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1824	torsionRestData = restrData['Torsion']
1825	UpdateTorsionRestr(torsionRestData)
1826	elif text == 'Ramachandran':
1827	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1828	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1829	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1830	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1831	ramaRestData = restrData['Rama']
1832	UpdateRamaRestr(ramaRestData)
1833	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1834	elif text == 'Chem. comp.':
1835	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1836	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1837	G2frame.dataFrame.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change factor')
1838	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1839	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTCHANGEESD,False)
1840	chemcompRestData = restrData['ChemComp']
1841	UpdateChemcompRestr(chemcompRestData)
1842	elif text == 'Texture':
1843	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1844	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1845	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1846	textureRestData = restrData['Texture']
1847	UpdateTextureRestr(textureRestData)
1848
1849	event.Skip()
1850
1851	def RaisePage(event):
1852	'Respond to a "select tab" menu button'
1853	# class PseudoEvent(object):
1854	# def __init__(self,page): self.page = page
1855	# def Skip(self): pass
1856	# def GetSelection(self): return self.page
1857	try:
1858	i = tabIndex.get(event.GetId())
1859	G2frame.dataDisplay.SetSelection(i)
1860	#OnPageChanged(PseudoEvent(i))
1861	except ValueError:
1862	print('Unexpected event in RaisePage')
1863
1864	if G2frame.dataDisplay:
1865	G2frame.dataDisplay.Destroy()
1866
1867	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1868	G2frame.dataFrame.SetLabel('restraints for '+phaseName)
1869
1870	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,False)
1871	if len(Phases) > 1:
1872	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,True)
1873	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2gd.wxID_RESTSELPHASE)
1874	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2gd.wxID_RESTRAINTADD)
1875	if 'macro' in phasedata['General']['Type']:
1876	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTADD,True)
1877	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2gd.wxID_AARESTRAINTADD)
1878	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2gd.wxID_AARESTRAINTPLOT)
1879	G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
1880
1881	# clear menu and menu pointers
1882	tabIndex.clear()
1883	tabcount = -1
1884	for i in G2frame.dataFrame.RestraintTab.GetMenuItems():
1885	G2frame.dataFrame.RestraintTab.DestroyItem(i)
1886
1887	txt = 'Bond'
1888	BondRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1889	G2frame.dataDisplay.AddPage(BondRestr,txt)
1890	item = G2frame.dataFrame.RestraintTab.Append(
1891	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1892	help='Select restraint editing tab')
1893	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1894	tabcount += 1
1895	tabIndex[item.GetId()] = tabcount
1896
1897	txt = 'Angle'
1898	AngleRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1899	G2frame.dataDisplay.AddPage(AngleRestr,txt)
1900	item = G2frame.dataFrame.RestraintTab.Append(
1901	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1902	help='Select restraint editing tab')
1903	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1904	tabcount += 1
1905	tabIndex[item.GetId()] = tabcount
1906
1907	txt = 'Plane'
1908	PlaneRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1909	G2frame.dataDisplay.AddPage(PlaneRestr,txt)
1910	item = G2frame.dataFrame.RestraintTab.Append(
1911	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1912	help='Select restraint editing tab')
1913	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1914	tabcount += 1
1915	tabIndex[item.GetId()] = tabcount
1916
1917	txt = 'Chiral'
1918	ChiralRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1919	G2frame.dataDisplay.AddPage(ChiralRestr,txt)
1920	item = G2frame.dataFrame.RestraintTab.Append(
1921	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1922	help='Select restraint editing tab')
1923	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1924	tabcount += 1
1925	tabIndex[item.GetId()] = tabcount
1926
1927	if 'macro' in General['Type']:
1928	txt = 'Torsion'
1929	TorsionRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1930	G2frame.dataDisplay.AddPage(TorsionRestr,txt)
1931	item = G2frame.dataFrame.RestraintTab.Append(
1932	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1933	help='Select restraint editing tab')
1934	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1935	tabcount += 1
1936	tabIndex[item.GetId()] = tabcount
1937
1938	txt = 'Ramachandran'
1939	RamaRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1940	G2frame.dataDisplay.AddPage(RamaRestr,txt)
1941	item = G2frame.dataFrame.RestraintTab.Append(
1942	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1943	help='Select restraint editing tab')
1944	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1945	tabcount += 1
1946	tabIndex[item.GetId()] = tabcount
1947
1948	txt = 'Chem. comp.'
1949	ChemCompRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1950	G2frame.dataDisplay.AddPage(ChemCompRestr,txt)
1951	item = G2frame.dataFrame.RestraintTab.Append(
1952	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1953	help='Select restraint editing tab')
1954	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1955	tabcount += 1
1956	tabIndex[item.GetId()] = tabcount
1957
1958	if General['SH Texture']['Order']:
1959	txt = 'Texture'
1960	TextureRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1961	G2frame.dataDisplay.AddPage(TextureRestr,txt)
1962	item = G2frame.dataFrame.RestraintTab.Append(
1963	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1964	help='Select restraint editing tab')
1965	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1966	tabcount += 1
1967	tabIndex[item.GetId()] = tabcount
1968
1969	UpdateBondRestr(restrData['Bond'])
1970
1971	G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)

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