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source: branch/2frame/GSASIIrestrGUI.py @ 2914

Last change on this file since 2914 was 2914, checked in by vondreele, 6 years ago
fix G2constrGUI; dataDisplay --> rbBook & fix a parent issue similarly in G2restrGUI dataDisplay --> restrBook G2ctrlGUI; missing G2obj import & fix a parent issue on a couple of dialogs put the wxID definitions into _initMenus - need to be sorted into each section remove the tree title - redundant info tree root text changed G2plot; change dataDisplay to restrBook for torsion & Ramachandran plots some dataDisplay --> phaseDisplay in various places
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 89.1 KB

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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2017-07-07 17:32:09 +0000 (Fri, 07 Jul 2017) $
5	# $Author: vondreele $
6	# $Revision: 2914 $
7	# $URL: branch/2frame/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 2914 2017-07-07 17:32:09Z 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: 2914 $")
24	import GSASIImath as G2mth
25	import GSASIIlattice as G2lat
26	import GSASIIspc as G2spc
27	import GSASIIdataGUI as G2gd
28	import GSASIIplot as G2plt
29	import GSASIIdata as G2data
30	import GSASIIctrlGUI as G2G
31	import GSASIIphsGUI as G2phsGUI
32
33	VERY_LIGHT_GREY = wx.Colour(235,235,235)
34	TabSelectionIdDict = {}
35
36	################################################################################
37	##### Restraints
38	################################################################################
39	def GetSelectedRows(widget):
40	'''Returns a list of selected rows. Rows can be selected, blocks of cells
41	or individual cells can be selected. The column for selected cells is ignored.
42	'''
43	rows = widget.GetSelectedRows()
44	if not rows:
45	top = widget.GetSelectionBlockTopLeft()
46	bot = widget.GetSelectionBlockBottomRight()
47	if top and bot:
48	rows = range(top[0][0],bot[0][0]+1)
49	if not rows:
50	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
51	return rows
52
53	def UpdateRestraints(G2frame,data,Phases,phaseName):
54	'''Respond to selection of the Restraints item on the
55	data tree
56	'''
57
58	def OnSelectPhase(event):
59	dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',Phases.keys())
60	try:
61	if dlg.ShowModal() == wx.ID_OK:
62	phaseName = Phases.keys()[dlg.GetSelection()]
63	UpdateRestraints(G2frame,data,Phases,phaseName)
64	finally:
65	dlg.Destroy()
66
67	def getMacroFile(macName):
68	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
69	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
70	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
71	style=wx.OPEN \| wx.CHANGE_DIR)
72	try:
73	macro = ''
74	if dlg.ShowModal() == wx.ID_OK:
75	macfile = dlg.GetPath()
76	macro = open(macfile,'Ur')
77	head = macro.readline()
78	if macName not in head:
79	print head
80	print '** ERROR - wrong restraint macro file selected, try again **'
81	macro = []
82	finally:
83	dlg.Destroy()
84	return macro #advanced past 1st line
85
86	def OnPlotAARestraint(event):
87	page = G2frame.restrBook.GetSelection()
88	if 'Torsion' in G2frame.restrBook.GetPageText(page):
89	torNames = []
90	torNames += restrData['Torsion']['Coeff'].keys()
91	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
92	try:
93	if dlg.ShowModal() == wx.ID_OK:
94	torName = torNames[dlg.GetSelection()]
95	torsion = G2data.torsionDist[torName]
96	torCoeff = restrData['Torsion']['Coeff'][torName]
97	torList = restrData['Torsion']['Torsions']
98	Names = []
99	Angles = []
100	for i,[indx,ops,cofName,esd] in enumerate(torList):
101	if cofName == torName:
102	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
103	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
104	for atom in atoms:
105	name += ' '+atom[3]
106	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
107	angle = G2mth.getRestTorsion(XYZ,Amat)
108	Angles.append(angle)
109	Names.append(name)
110	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
111	finally:
112	dlg.Destroy()
113
114	elif 'Rama' in G2frame.restrBook.GetPageText(page):
115	ramaNames = ['All',]
116	ramaNames += restrData['Rama']['Coeff'].keys()
117	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
118	try:
119	if dlg.ShowModal() == wx.ID_OK:
120	ramaName = ramaNames[dlg.GetSelection()]
121	rama = G2data.ramachandranDist[ramaName]
122	ramaCoeff = []
123	if ramaName != 'All':
124	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
125	ramaList = restrData['Rama']['Ramas']
126	Names = []
127	PhiPsi = []
128	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
129	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
130	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
131	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
132	for atom in atoms:
133	name += ' '+atom[3]
134	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
135	phi,psi = G2mth.getRestRama(XYZ,Amat)
136	PhiPsi.append([phi,psi])
137	Names.append(name)
138	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
139	finally:
140	dlg.Destroy()
141
142	def OnAddRestraint(event):
143	page = G2frame.restrBook.GetSelection()
144	if 'Bond' in G2frame.restrBook.GetPageText(page):
145	AddBondRestraint(restrData['Bond'])
146	elif 'Angle' in G2frame.restrBook.GetPageText(page):
147	AddAngleRestraint(restrData['Angle'])
148	elif 'Plane' in G2frame.restrBook.GetPageText(page):
149	AddPlaneRestraint(restrData['Plane'])
150	elif 'Chem' in G2frame.restrBook.GetPageText(page):
151	AddChemCompRestraint(restrData['ChemComp'])
152	elif 'Texture' in G2frame.restrBook.GetPageText(page):
153	AddTextureRestraint(restrData['Texture'])
154
155	def OnAddAARestraint(event):
156	page = G2frame.restrBook.GetSelection()
157	if 'Bond' in G2frame.restrBook.GetPageText(page):
158	AddAABondRestraint(restrData['Bond'])
159	elif 'Angle' in G2frame.restrBook.GetPageText(page):
160	AddAAAngleRestraint(restrData['Angle'])
161	elif 'Plane' in G2frame.restrBook.GetPageText(page):
162	AddAAPlaneRestraint(restrData['Plane'])
163	elif 'Chiral' in G2frame.restrBook.GetPageText(page):
164	AddAAChiralRestraint(restrData['Chiral'])
165	elif 'Torsion' in G2frame.restrBook.GetPageText(page):
166	AddAATorsionRestraint(restrData['Torsion'])
167	elif 'Rama' in G2frame.restrBook.GetPageText(page):
168	AddAARamaRestraint(restrData['Rama'])
169
170	def AddBondRestraint(bondRestData):
171	Lists = {'origin':[],'target':[]}
172	for listName in ['origin','target']:
173	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
174	'Select bond restraint '+listName+' atoms',Names)
175	if dlg.ShowModal() == wx.ID_OK:
176	sel = dlg.GetSelections()
177	for x in sel:
178	if 'all' in Names[x]:
179	allType = Types[x]
180	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
181	if Type == allType and 'all' not in name:
182	Lists[listName].append([id,Type,coords])
183	else:
184	Lists[listName].append([Ids[x],Types[x],Coords[x],])
185	else:
186	break
187	if len(Lists['origin']) and len(Lists['target']):
188	bond = 1.54
189	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
190	if dlg.ShowModal() == wx.ID_OK:
191	bond = dlg.GetValue()
192	dlg.Destroy()
193	Factor = bondRestData['Range']
194	indices = (-2,-1,0,1,2)
195	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
196	origAtoms = Lists['origin']
197	targAtoms = Lists['target']
198	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
199	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
200	try:
201	Norig = 0
202	for Oid,Otype,Ocoord in origAtoms:
203	Norig += 1
204	dlg.Update(Norig)
205	for Tid,Ttype,Tcoord in targAtoms:
206	if 'macro' in General['Type']:
207	result = [[Tcoord,1,[0,0,0]],]
208	else:
209	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
210	for Txyz,Top,Tunit in result:
211	Dx = (Txyz-np.array(Ocoord))+Units
212	dx = np.inner(Amat,Dx)
213	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
214	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
215	if np.any(IndB):
216	for indb in IndB:
217	for i in range(len(indb)):
218	unit = Units[indb][i]+Tunit
219	if np.any(unit):
220	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
221	else:
222	Topstr = str(Top)
223	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
224	if newBond not in bondRestData['Bonds']:
225	bondRestData['Bonds'].append(newBond)
226	finally:
227	dlg.Destroy()
228	UpdateBondRestr(bondRestData)
229
230	def AddAABondRestraint(bondRestData):
231	macro = getMacroFile('bond')
232	if not macro:
233	return
234	macStr = macro.readline()
235	atoms = zip(Names,Coords,Ids)
236
237	Factor = bondRestData['Range']
238	while macStr:
239	items = macStr.split()
240	if 'F' in items[0]:
241	restrData['Bond']['wtFactor'] = float(items[1])
242	elif 'S' in items[0]:
243	oIds = []
244	oCoords = []
245	tIds = []
246	tCoords = []
247	res = items[1]
248	dist = float(items[2])
249	esd = float(items[3])
250	oAtm,tAtm = items[4:6]
251	for Name,coords,Id in atoms:
252	names = Name.split()
253	if res == '*' or res in names[0]:
254	if oAtm == names[2]:
255	oIds.append(Id)
256	oCoords.append(np.array(coords))
257	if tAtm == names[2]:
258	tIds.append(Id)
259	tCoords.append(np.array(coords))
260	for i,[oId,oCoord] in enumerate(zip(oIds,oCoords)):
261	for tId,tCoord in zip(tIds,tCoords)[i:]:
262	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
263	if dist/Factor < obsd < dist*Factor:
264	newBond = [[oId,tId],['1','1'],dist,esd]
265	if newBond not in bondRestData['Bonds']:
266	bondRestData['Bonds'].append(newBond)
267	macStr = macro.readline()
268	macro.close()
269	UpdateBondRestr(bondRestData)
270
271	def AddAngleRestraint(angleRestData):
272	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
273	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
274	for listName in ['A-atom','B-atom']:
275	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
276	'Select angle restraint '+listName,Names)
277	if dlg.ShowModal() == wx.ID_OK:
278	sel = dlg.GetSelections()
279	for x in sel:
280	if 'all' in Names[x]:
281	allType = Types[x]
282	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
283	if Type == allType and 'all' not in name:
284	if 'A' in listName:
285	Lists[listName].append(Type)
286	else:
287	Lists[listName].append([id,Type,coords])
288	else:
289	if 'A' in listName:
290	Lists[listName].append(Types[x])
291	else:
292	Lists[listName].append([Ids[x],Types[x],Coords[x],])
293	else:
294	break
295	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
296	if len(Lists['B-atom']):
297	value = 109.54
298	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
299	if dlg.ShowModal() == wx.ID_OK:
300	value = dlg.GetValue()
301	dlg.Destroy()
302
303	Factor = angleRestData['Range']
304	indices = (-2,-1,0,1,2)
305	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
306	VectA = []
307	for Oid,Otype,Ocoord in Lists['B-atom']:
308	IndBlist = []
309	VectB = []
310	for Tid,Ttype,Tcoord in targAtoms:
311	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
312	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
313	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
314	for Txyz,Top,Tunit in result:
315	Dx = (Txyz-Ocoord)+Units
316	dx = np.inner(Amat,Dx)
317	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
318	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
319	if np.any(IndB):
320	for indb in IndB:
321	for i in range(len(indb)):
322	if str(dx.T[indb][i]) not in IndBlist:
323	IndBlist.append(str(dx.T[indb][i]))
324	unit = Units[indb][i]+Tunit
325	if np.any(unit):
326	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
327	else:
328	Topstr = str(Top)
329	Dist = ma.getdata(dist[indb])[i]
330	if (Dist-AsumR) <= 0.:
331	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
332	VectA.append(VectB)
333	for Vects in VectA:
334	for i,vecta in enumerate(Vects):
335	for vectb in Vects[:i]:
336	if vecta[3] in Lists['A-atom']:
337	ids = [vecta[4],vecta[0],vectb[4]]
338	ops = [vecta[5],vecta[1],vectb[5]]
339	angle = [ids,ops,value,1.0]
340	if angle not in angleRestData['Angles']:
341	angleRestData['Angles'].append(angle)
342	UpdateAngleRestr(angleRestData)
343
344	def AddAAAngleRestraint(angleRestData):
345	macro = getMacroFile('angle')
346	if not macro:
347	return
348	atoms = zip(Names,Ids)
349	macStr = macro.readline()
350	while macStr:
351	items = macStr.split()
352	if 'F' in items[0]:
353	restrData['Angle']['wtFactor'] = float(items[1])
354	elif 'S' in items[0]:
355	res = items[1]
356	value = float(items[2])
357	esd = float(items[3])
358	Atms = items[4:7]
359	pAtms = ['','','']
360	for i,atm in enumerate(Atms):
361	if '+' in atm:
362	pAtms[i] = atm.strip('+')
363	ids = np.array([0,0,0])
364	rNum = -1
365	for name,id in atoms:
366	names = name.split()
367	tNum = int(names[0].split(':')[0])
368	if res in names[0]:
369	try:
370	ipos = Atms.index(names[2])
371	ids[ipos] = id
372	except ValueError:
373	continue
374	elif res == '*':
375	try:
376	ipos = Atms.index(names[2])
377	if not np.all(ids):
378	rNum = int(names[0].split(':')[0])
379	ids[ipos] = id
380	except ValueError:
381	try:
382	if tNum == rNum+1:
383	ipos = pAtms.index(names[2])
384	ids[ipos] = id
385	except ValueError:
386	continue
387	if np.all(ids):
388	angle = [list(ids),['1','1','1'],value,esd]
389	if angle not in angleRestData['Angles']:
390	angleRestData['Angles'].append(angle)
391	ids = np.array([0,0,0])
392	macStr = macro.readline()
393	macro.close()
394	UpdateAngleRestr(angleRestData)
395
396	def AddPlaneRestraint(restrData):
397	ids = []
398	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
399	'Select 4+ atoms',Names[iBeg:])
400	if dlg.ShowModal() == wx.ID_OK:
401	sel = dlg.GetSelections()
402	if len(sel) > 3:
403	for x in sel:
404	ids.append(Ids[x+iBeg])
405	ops = ['1' for i in range(len(sel))]
406	plane = [ids,ops,0.0,0.01]
407	if plane not in restrData['Planes']:
408	restrData['Planes'].append(plane)
409	else:
410	print '** ERROR - not enough atoms for a plane restraint - try again **'
411	UpdatePlaneRestr(restrData)
412
413	def AddAAPlaneRestraint(planeRestData):
414	macro = getMacroFile('plane')
415	if not macro:
416	return
417	atoms = zip(Names,Ids)
418	macStr = macro.readline()
419	while macStr:
420	items = macStr.split()
421	if 'F' in items[0]:
422	restrData['Plane']['wtFactor'] = float(items[1])
423	elif 'S' in items[0]:
424	res = items[1]
425	esd = float(items[2])
426	Atms = items[3:]
427	pAtms = ['' for i in Atms]
428	for i,atm in enumerate(Atms):
429	if '+' in atm:
430	pAtms[i] = atm.strip('+')
431	rNum = -1
432	ids = np.zeros(len(Atms))
433	ops = ['1' for i in range(len(Atms))]
434	for name,id in atoms:
435	names = name.split()
436	tNum = int(names[0].split(':')[0])
437	if res in names[0]:
438	try:
439	ipos = Atms.index(names[2])
440	ids[ipos] = id
441	except ValueError:
442	continue
443	elif res == '*':
444	try:
445	ipos = Atms.index(names[2])
446	if not np.all(ids):
447	rNum = int(names[0].split(':')[0])
448	ids[ipos] = id
449	except ValueError:
450	try:
451	if tNum == rNum+1:
452	ipos = pAtms.index(names[2])
453	ids[ipos] = id
454	except ValueError:
455	continue
456	if np.all(ids):
457	plane = [list(ids),ops,0.0,esd]
458	if plane not in planeRestData['Planes']:
459	planeRestData['Planes'].append(plane)
460	ids = np.zeros(len(Atms))
461	macStr = macro.readline()
462	macro.close()
463	UpdatePlaneRestr(planeRestData)
464
465	def AddAAChiralRestraint(chiralRestData):
466	macro = getMacroFile('chiral')
467	if not macro:
468	return
469	atoms = zip(Names,Ids)
470	macStr = macro.readline()
471	while macStr:
472	items = macStr.split()
473	if 'F' in items[0]:
474	restrData['Chiral']['wtFactor'] = float(items[1])
475	elif 'S' in items[0]:
476	res = items[1]
477	value = float(items[2])
478	esd = float(items[3])
479	Atms = items[4:8]
480	ids = np.array([0,0,0,0])
481	for name,id in atoms:
482	names = name.split()
483	if res in names[0]:
484	try:
485	ipos = Atms.index(names[2])
486	ids[ipos] = id
487	except ValueError:
488	pass
489	if np.all(ids):
490	chiral = [list(ids),['1','1','1','1'],value,esd]
491	if chiral not in chiralRestData['Volumes']:
492	chiralRestData['Volumes'].append(chiral)
493	ids = np.array([0,0,0,0])
494	macStr = macro.readline()
495	macro.close()
496	UpdateChiralRestr(chiralRestData)
497
498	def makeChains(Names,Ids):
499	Chains = {}
500	atoms = zip(Names,Ids)
501	for name,id in atoms:
502	items = name.split()
503	rnum,res = items[0].split(':')
504	if items[1] not in Chains:
505	Residues = {}
506	Chains[items[1]] = Residues
507	if int(rnum) not in Residues:
508	Residues[int(rnum)] = []
509	Residues[int(rnum)].append([res,items[2],id])
510	return Chains
511
512	def AddAATorsionRestraint(torsionRestData):
513	macro = getMacroFile('torsion')
514	if not macro:
515	return
516	Chains = makeChains(Names,Ids)
517	macStr = macro.readline()[:-1]
518	while macStr:
519	items = macStr.split()
520	if 'F' in items[0]:
521	restrData['Torsion']['wtFactor'] = float(items[1])
522	elif 'A' in items[0]:
523	name = items[10]
524	coeff = np.zeros(9)
525	for i,item in enumerate(items[1:10]):
526	coeff[i] = float(item)
527	torsionRestData['Coeff'][name] = coeff
528	elif 'S' in items[0]:
529	Name = items[1]
530	Res = items[2]
531	Esd = float(items[3])
532	Atms = items[4:8]
533	pAtms = ['','','','']
534	for i,atm in enumerate(Atms):
535	if '+' in atm:
536	pAtms[i] = atm.strip('+')
537	ids = np.array([0,0,0,0])
538	chains = Chains.keys()
539	chains.sort()
540	for chain in chains:
541	residues = Chains[chain].keys()
542	residues.sort()
543	for residue in residues:
544	if residue == residues[-1] and Res == '*':
545	continue
546	if Res != '*':
547	for res,name,id in Chains[chain][residue]:
548	if Res == res:
549	try:
550	ipos = Atms.index(name)
551	ids[ipos] = id
552	except ValueError:
553	continue
554	else:
555	try:
556	for res,name,id in Chains[chain][residue]:
557	try:
558	ipos = Atms.index(name)
559	ids[ipos] = id
560	except ValueError:
561	continue
562	for res,name,id in Chains[chain][residue+1]:
563	try:
564	ipos = pAtms.index(name)
565	ids[ipos] = id
566	except ValueError:
567	continue
568	except KeyError:
569	continue
570	if np.all(ids):
571	torsion = [list(ids),['1','1','1','1'],Name,Esd]
572	if torsion not in torsionRestData['Torsions']:
573	torsionRestData['Torsions'].append(torsion)
574	ids = np.array([0,0,0,0])
575	macStr = macro.readline()
576	macro.close()
577	UpdateTorsionRestr(torsionRestData)
578
579	def AddAARamaRestraint(ramaRestData):
580	macro = getMacroFile('Ramachandran')
581	if not macro:
582	return
583	Chains = makeChains(Names,Ids)
584	macStr = macro.readline()
585	while macStr:
586	items = macStr.split()
587	if 'F' in items[0]:
588	restrData['Rama']['wtFactor'] = float(items[1])
589	elif 'A' in items[0]:
590	nTerms = int(items[1])
591	name = items[2]
592	coeff = np.zeros((nTerms,6))
593	for i in range(nTerms):
594	macStr = macro.readline()
595	items = macStr.split()
596	for j,val in enumerate(items):
597	coeff[i][j] = float(val)
598	ramaRestData['Coeff'][name] = coeff
599	elif 'S' in items[0]:
600	Name = items[1]
601	Res = items[2]
602	Esd = float(items[3])
603	Atms = items[4:9]
604	mAtms = ['','','','','']
605	pAtms = ['','','','','']
606	for i,atm in enumerate(Atms):
607	if '+' in atm:
608	pAtms[i] = atm.strip('+')
609	elif '-' in atm:
610	mAtms[i] = atm.strip('-')
611	ids = np.array([0,0,0,0,0])
612	chains = Chains.keys()
613	chains.sort()
614	for chain in chains:
615	residues = Chains[chain].keys()
616	residues.sort()
617	if not (any(mAtms) or any(pAtms)):
618	for residue in residues:
619	for res,name,id in Chains[chain][residue]:
620	if Res == res:
621	try:
622	ipos = Atms.index(name)
623	ids[ipos] = id
624	except ValueError:
625	continue
626	if np.all(ids):
627	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
628	if rama not in ramaRestData['Ramas']:
629	ramaRestData['Ramas'].append(rama)
630	ids = np.array([0,0,0,0,0])
631	else:
632	for residue in residues[1:-1]:
633	try:
634	for res,name,id in Chains[chain][residue-1]:
635	try:
636	ipos = mAtms.index(name)
637	ids[ipos] = id
638	except ValueError:
639	continue
640	for res,name,id in Chains[chain][residue+1]:
641	try:
642	ipos = pAtms.index(name)
643	ids[ipos] = id
644	except ValueError:
645	continue
646	for res,name,id in Chains[chain][residue]:
647	if Res == res:
648	try:
649	ipos = Atms.index(name)
650	ids[ipos] = id
651	except ValueError:
652	continue
653	if np.all(ids):
654	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
655	if rama not in ramaRestData['Ramas']:
656	ramaRestData['Ramas'].append(rama)
657	ids = np.array([0,0,0,0,0])
658	except KeyError:
659	continue
660	macStr = macro.readline()
661	macro.close()
662	UpdateRamaRestr(ramaRestData)
663
664	def AddChemCompRestraint(chemcompRestData):
665	ids = []
666	factors = []
667	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
668	'Select atoms',Names)
669	if dlg.ShowModal() == wx.ID_OK:
670	sel = dlg.GetSelections()
671	for x in sel:
672	if 'all' in Names[x]:
673	allType = Types[x]
674	for name,Type,id in zip(Names,Types,Ids):
675	if Type == allType and 'all' not in name:
676	ids.append(id)
677	factors.append(1.0)
678	else:
679	ids.append(Ids[x])
680	factors.append(1.0)
681	dlg.Destroy()
682	if len(ids) > 0:
683	value = 1.0
684	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
685	if dlg.ShowModal() == wx.ID_OK:
686	value = dlg.GetValue()
687	comp = [ids,factors,value,0.01]
688	if comp not in chemcompRestData['Sites']:
689	chemcompRestData['Sites'].append(comp)
690	UpdateChemcompRestr(chemcompRestData)
691	else:
692	print '** ERROR - not enough atoms for a composition restraint - try again **'
693
694	def AddTextureRestraint(textureRestData):
695	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
696	if dlg.ShowModal() == wx.ID_OK:
697	text = dlg.GetValue()
698	vals = text.split()
699	try:
700	hkl = [int(vals[i]) for i in range(3)]
701	texture = [hkl,24,0.01,False,1.0]
702	if texture not in textureRestData['HKLs']:
703	textureRestData['HKLs'].append(texture)
704	UpdateTextureRestr(textureRestData)
705	except (ValueError,IndexError):
706	print '** ERROR - bad input of h k l - try again **'
707	dlg.Destroy()
708
709	def WtBox(wind,restData):
710	if 'Range' not in restData: restData['Range'] = 1.1 #patch
711
712	def OnUseData(event):
713	Obj = event.GetEventObject()
714	restData['Use'] = Obj.GetValue()
715
716	wtBox = wx.BoxSizer(wx.HORIZONTAL)
717	wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor: '),0,wx.ALIGN_CENTER_VERTICAL)
718	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
719	wtBox.Add(wtfactor,0,wx.ALIGN_CENTER_VERTICAL)
720	useData = wx.CheckBox(wind,-1,label=' Use?')
721	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
722	useData.SetValue(restData['Use'])
723	wtBox.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
724	if 'Bonds' in restData or 'Angles' in restData:
725	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,wx.ALIGN_CENTER_VERTICAL)
726	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
727	wtBox.Add(sRange,0,wx.ALIGN_CENTER_VERTICAL)
728	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,wx.ALIGN_CENTER_VERTICAL)
729	return wtBox
730
731	def OnRowSelect(event):
732	r,c = event.GetRow(),event.GetCol()
733	Obj = event.GetEventObject()
734	if r < 0 and c < 0:
735	if Obj.IsSelection():
736	Obj.ClearSelection()
737	else:
738	for row in range(Obj.GetNumberRows()):
739	Obj.SelectRow(row,True)
740	elif c < 0: #only row clicks
741	if event.ControlDown():
742	if r in Obj.GetSelectedRows():
743	Obj.DeselectRow(r)
744	else:
745	Obj.SelectRow(r,True)
746	elif event.ShiftDown():
747	indxs = Obj.GetSelectedRows()
748	Obj.ClearSelection()
749	ibeg = 0
750	if indxs:
751	ibeg = indxs[-1]
752	for row in range(ibeg,r+1):
753	Obj.SelectRow(row,True)
754	else:
755	Obj.ClearSelection()
756	Obj.SelectRow(r,True)
757
758
759	def UpdateBondRestr(bondRestData):
760
761	def OnCellChange(event):
762	r,c = event.GetRow(),event.GetCol()
763	try:
764	new = float(bondTable.GetValue(r,c))
765	if new <= 0.:
766	raise ValueError
767	bondRestData['Bonds'][r][c] = new
768	except ValueError:
769	pass
770	wx.CallAfter(UpdateBondRestr,bondRestData)
771
772	def OnChangeValue(event):
773	rows = GetSelectedRows(Bonds)
774	if not rows:
775	return
776	Bonds.ClearSelection()
777	val = bondList[rows[0]][2]
778	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
779	if dlg.ShowModal() == wx.ID_OK:
780	parm = dlg.GetValue()
781	for r in rows:
782	bondRestData['Bonds'][r][2] = parm
783	dlg.Destroy()
784	UpdateBondRestr(bondRestData)
785
786	def OnChangeEsd(event):
787	rows = GetSelectedRows(Bonds)
788	if not rows:
789	return
790	Bonds.ClearSelection()
791	val = bondList[rows[0]][3]
792	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
793	if dlg.ShowModal() == wx.ID_OK:
794	parm = dlg.GetValue()
795	for r in rows:
796	bondRestData['Bonds'][r][3] = parm
797	dlg.Destroy()
798	UpdateBondRestr(bondRestData)
799
800	def OnDeleteRestraint(event):
801	rows = GetSelectedRows(Bonds)
802	if not rows:
803	return
804	Bonds.ClearSelection()
805	rows.sort()
806	rows.reverse()
807	for row in rows:
808	bondList.remove(bondList[row])
809	UpdateBondRestr(bondRestData)
810
811	if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True)
812	mainSizer = wx.BoxSizer(wx.VERTICAL)
813	mainSizer.Add((5,5),0)
814	mainSizer.Add(WtBox(BondRestr,bondRestData),0,wx.ALIGN_CENTER_VERTICAL)
815
816	bondList = bondRestData['Bonds']
817	if len(bondList) and len(bondList[0]) == 6: #patch
818	bondList = bondRestData['Bonds'] = []
819	if len(bondList):
820	table = []
821	rowLabels = []
822	bad = []
823	chisq = 0.
824	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
825	if 'macro' in General['Type']:
826	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
827	for i,[indx,ops,obs,esd] in enumerate(bondList):
828	try:
829	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
830	name = ''
831	for atom in atoms:
832	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
833	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
834	calc = G2mth.getRestDist(XYZ,Amat)
835	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
836	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
837	rowLabels.append(str(i))
838	except KeyError:
839	print '** WARNING - missing atom - restraint deleted **'
840	bad.append(i)
841	else:
842	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
843	for i,[indx,ops,obs,esd] in enumerate(bondList):
844	try:
845	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
846	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
847	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
848	calc = G2mth.getRestDist(XYZ,Amat)
849	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
850	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
851	rowLabels.append(str(i))
852	except KeyError:
853	print '** WARNING - missing atom - restraint deleted **'
854	bad.append(i)
855	if len(bad):
856	bad.reverse()
857	for ibad in bad:
858	del bondList[ibad]
859	if len(bondList):
860	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
861	Bonds = G2G.GSGrid(BondRestr)
862	Bonds.SetTable(bondTable, True)
863	Bonds.AutoSizeColumns(False)
864	for r in range(len(bondList)):
865	for c in [0,1,4]:
866	Bonds.SetReadOnly(r,c,True)
867	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
868	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
869	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
870	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
871	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
872	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
873	mainSizer.Add(wx.StaticText(BondRestr,-1,
874	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
875	%(chisq,chisq/len(bondList))),0,wx.ALIGN_CENTER_VERTICAL)
876	mainSizer.Add(Bonds,0,)
877	else:
878	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
879	else:
880	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
881
882	BondRestr.SetSizer(mainSizer)
883	#Size = mainSizer.GetMinSize()
884	#print 'BondRestr',Size
885	#Size = mainSizer.Fit(BondRestr)
886	#Size[0] = 600
887	#Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
888	#BondRestr.SetSize(Size)
889	#Size[0] += 40
890	#BondRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
891	#BondRestr.Scroll(0,0)
892	G2phsGUI.SetPhaseWindow(BondRestr,mainSizer,Scroll=0)
893
894	def UpdateAngleRestr(angleRestData):
895
896	def OnCellChange(event):
897	r,c = event.GetRow(),event.GetCol()
898	try:
899	new = float(angleTable.GetValue(r,c))
900	if new <= 0. or new > 180.:
901	raise ValueError
902	angleRestData['Angles'][r][c] = new
903	except ValueError:
904	pass
905	wx.CallAfter(UpdateAngleRestr,angleRestData)
906
907	def OnChangeValue(event):
908	rows = GetSelectedRows(Angles)
909	if not rows:
910	return
911	Angles.ClearSelection()
912	val = angleList[rows[0]][2]
913	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
914	if dlg.ShowModal() == wx.ID_OK:
915	parm = dlg.GetValue()
916	for r in rows:
917	angleRestData['Angles'][r][2] = parm
918	dlg.Destroy()
919	UpdateAngleRestr(angleRestData)
920
921	def OnChangeEsd(event):
922	rows = GetSelectedRows(Angles)
923	if not rows:
924	return
925	Angles.ClearSelection()
926	val = angleList[rows[0]][3]
927	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
928	if dlg.ShowModal() == wx.ID_OK:
929	parm = dlg.GetValue()
930	for r in rows:
931	angleRestData['Angles'][r][3] = parm
932	dlg.Destroy()
933	UpdateAngleRestr(angleRestData)
934
935	def OnDeleteRestraint(event):
936	rows = GetSelectedRows(Angles)
937	if not rows:
938	return
939	rows.sort()
940	rows.reverse()
941	for row in rows:
942	angleList.remove(angleList[row])
943	UpdateAngleRestr(angleRestData)
944
945	if AngleRestr.GetSizer():
946	AngleRestr.GetSizer().Clear(True)
947	mainSizer = wx.BoxSizer(wx.VERTICAL)
948	mainSizer.Add((5,5),0)
949	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,wx.ALIGN_CENTER_VERTICAL)
950
951	angleList = angleRestData['Angles']
952	if len(angleList):
953	table = []
954	rowLabels = []
955	bad = []
956	chisq = 0.
957	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
958	if 'macro' in General['Type']:
959	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
960	for i,[indx,ops,obs,esd] in enumerate(angleList):
961	try:
962	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
963	name = ''
964	for atom in atoms:
965	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
966	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
967	calc = G2mth.getRestAngle(XYZ,Amat)
968	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
969	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
970	rowLabels.append(str(i))
971	except KeyError:
972	print '** WARNING - missing atom - restraint deleted **'
973	bad.append(i)
974	else:
975	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
976	for i,[indx,ops,obs,esd] in enumerate(angleList):
977	try:
978	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
979	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
980	'+('+ops[2]+')'
981	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
982	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
983	calc = G2mth.getRestAngle(XYZ,Amat)
984	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
985	table.append([name,calc,obs,esd,(obs-calc)/esd])
986	rowLabels.append(str(i))
987	except KeyError:
988	print '** WARNING - missing atom - restraint deleted **'
989	bad.append(i)
990	if len(bad):
991	bad.reverse()
992	for ibad in bad:
993	del angleList[ibad]
994	if len(angleList):
995	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
996	Angles = G2G.GSGrid(AngleRestr)
997	Angles.SetTable(angleTable, True)
998	Angles.AutoSizeColumns(False)
999	for r in range(len(angleList)):
1000	for c in [0,1,4]:
1001	Angles.SetReadOnly(r,c,True)
1002	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1003	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1004	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1005	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1006	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1007	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1008	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1009	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1010	%(chisq,chisq/len(angleList))),0,wx.ALIGN_CENTER_VERTICAL)
1011	mainSizer.Add(Angles,0,)
1012	else:
1013	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1014	else:
1015	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1016
1017	AngleRestr.SetSizer(mainSizer)
1018	Size = mainSizer.Fit(AngleRestr)
1019	Size[0] = 600
1020	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1021	AngleRestr.SetSize(Size)
1022	AngleRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1023
1024	def UpdatePlaneRestr(planeRestData):
1025
1026	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1027	for item in items:
1028	if item.GetLabel() in ['Change value']:
1029	item.Enable(False)
1030
1031	def OnCellChange(event):
1032	r,c = event.GetRow(),event.GetCol()
1033	try:
1034	new = float(planeTable.GetValue(r,c))
1035	if new <= 0.:
1036	raise ValueError
1037	planeRestData['Planes'][r][c] = new
1038	except ValueError:
1039	pass
1040	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1041
1042	def OnChangeEsd(event):
1043	rows = GetSelectedRows(Planes)
1044	if not rows:
1045	return
1046	Planes.ClearSelection()
1047	val = planeList[rows[0]][3]
1048	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1049	if dlg.ShowModal() == wx.ID_OK:
1050	parm = dlg.GetValue()
1051	for r in rows:
1052	planeRestData['Planes'][r][3] = parm
1053	dlg.Destroy()
1054	UpdatePlaneRestr(planeRestData)
1055
1056	def OnDeleteRestraint(event):
1057	rows = GetSelectedRows(Planes)
1058	if not rows:
1059	return
1060	rows.sort()
1061	rows.reverse()
1062	for row in rows:
1063	planeList.remove(planeList[row])
1064	UpdatePlaneRestr(planeRestData)
1065
1066	if PlaneRestr.GetSizer():
1067	PlaneRestr.GetSizer().Clear(True)
1068	mainSizer = wx.BoxSizer(wx.VERTICAL)
1069	mainSizer.Add((5,5),0)
1070	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,wx.ALIGN_CENTER_VERTICAL)
1071
1072	planeList = planeRestData['Planes']
1073	if len(planeList):
1074	table = []
1075	rowLabels = []
1076	bad = []
1077	chisq = 0.
1078	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1079	if 'macro' in General['Type']:
1080	colLabels = ['(res) atom','calc','target','esd']
1081	for i,[indx,ops,obs,esd] in enumerate(planeList):
1082	try:
1083	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1084	name = ''
1085	for a,atom in enumerate(atoms):
1086	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1087	if (a+1)%3 == 0:
1088	name += '\n'
1089	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1090	calc = G2mth.getRestPlane(XYZ,Amat)
1091	chisq += planeRestData['wtFactor']((calc)/esd)*2
1092	table.append([name[:-3],calc,obs,esd])
1093	rowLabels.append(str(i))
1094	except KeyError:
1095	print '** WARNING - missing atom - restraint deleted **'
1096	bad.append(i)
1097	else:
1098	colLabels = ['atom+SymOp','calc','target','esd']
1099	for i,[indx,ops,obs,esd] in enumerate(planeList):
1100	try:
1101	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1102	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1103	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1104	calc = G2mth.getRestPlane(XYZ,Amat)
1105	chisq += planeRestData['wtFactor']((calc)/esd)*2
1106	name = ''
1107	for a,atom in enumerate(atoms):
1108	name += atom+'+ ('+ops[a]+'),'
1109	if (a+1)%3 == 0:
1110	name += '\n'
1111	table.append([name[:-1],calc,obs,esd])
1112	rowLabels.append(str(i))
1113	except KeyError:
1114	print '** WARNING - missing atom - restraint deleted **'
1115	bad.append(i)
1116	if len(bad):
1117	bad.reverse()
1118	for ibad in bad:
1119	del planeList[ibad]
1120	if len(planeList):
1121	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1122	Planes = G2G.GSGrid(PlaneRestr)
1123	Planes.SetTable(planeTable, True)
1124	Planes.AutoSizeColumns(False)
1125	Planes.AutoSizeRows(False)
1126	for r in range(len(planeList)):
1127	for c in range(3):
1128	Planes.SetReadOnly(r,c,True)
1129	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1130	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1131	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1132	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1133	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1134	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1135	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1136	%(chisq,chisq/len(planeList))),0,wx.ALIGN_CENTER_VERTICAL)
1137	mainSizer.Add(Planes,0,)
1138	else:
1139	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1140	else:
1141	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1142
1143	PlaneRestr.SetSizer(mainSizer)
1144	Size = mainSizer.Fit(PlaneRestr)
1145	Size[0] = 600
1146	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1147	PlaneRestr.SetSize(Size)
1148	PlaneRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1149
1150	def UpdateChiralRestr(chiralRestData):
1151
1152	def OnCellChange(event):
1153	r,c = event.GetRow(),event.GetCol()
1154	try:
1155	new = float(volumeTable.GetValue(r,c))
1156	if new <= 0.:
1157	raise ValueError
1158	chiralRestData['Volumes'][r][c] = new
1159	except ValueError:
1160	pass
1161	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1162
1163	def OnDeleteRestraint(event):
1164	rows = GetSelectedRows(Volumes)
1165	if not rows:
1166	return
1167	rows.sort()
1168	rows.reverse()
1169	for row in rows:
1170	volumeList.remove(volumeList[row])
1171	UpdateChiralRestr(chiralRestData)
1172
1173	def OnChangeValue(event):
1174	rows = GetSelectedRows(Volumes)
1175	if not rows:
1176	return
1177	Volumes.ClearSelection()
1178	val = volumeList[rows[0]][2]
1179	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1180	if dlg.ShowModal() == wx.ID_OK:
1181	parm = dlg.GetValue()
1182	for r in rows:
1183	chiralRestData['Volumes'][r][2] = parm
1184	dlg.Destroy()
1185	UpdateChiralRestr(chiralRestData)
1186
1187	def OnChangeEsd(event):
1188	rows = GetSelectedRows(Volumes)
1189	if not rows:
1190	return
1191	Volumes.ClearSelection()
1192	val = volumeList[rows[0]][3]
1193	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1194	if dlg.ShowModal() == wx.ID_OK:
1195	parm = dlg.GetValue()
1196	for r in rows:
1197	chiralRestData['Volumes'][r][3] = parm
1198	dlg.Destroy()
1199	UpdateChiralRestr(chiralRestData)
1200
1201	if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True)
1202	mainSizer = wx.BoxSizer(wx.VERTICAL)
1203	mainSizer.Add((5,5),0)
1204	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,wx.ALIGN_CENTER_VERTICAL)
1205
1206	volumeList = chiralRestData['Volumes']
1207	if len(volumeList):
1208	table = []
1209	rowLabels = []
1210	bad = []
1211	chisq = 0.
1212	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1213	if 'macro' in General['Type']:
1214	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1215	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1216	try:
1217	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1218	name = ''
1219	for atom in atoms:
1220	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1221	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1222	calc = G2mth.getRestChiral(XYZ,Amat)
1223	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1224	table.append([name,calc,obs,esd,(obs-calc)/esd])
1225	rowLabels.append(str(i))
1226	except KeyError:
1227	print '** WARNING - missing atom - restraint deleted **'
1228	bad.append(i)
1229	else:
1230	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1231	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1232	try:
1233	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1234	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1235	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1236	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1237	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1238	calc = G2mth.getRestChiral(XYZ,Amat)
1239	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1240	table.append([name,calc,obs,esd,(obs-calc)/esd])
1241	rowLabels.append(str(i))
1242	except KeyError:
1243	print '** WARNING - missing atom - restraint deleted **'
1244	bad.append(i)
1245	if len(bad):
1246	bad.reverse()
1247	for ibad in bad:
1248	del volumeList[ibad]
1249	if len(volumeList):
1250	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1251	Volumes = G2G.GSGrid(ChiralRestr)
1252	Volumes.SetTable(volumeTable, True)
1253	Volumes.AutoSizeColumns(False)
1254	for r in range(len(volumeList)):
1255	for c in [0,1,4]:
1256	Volumes.SetReadOnly(r,c,True)
1257	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1258	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1259	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1260	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1261	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1262	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1263	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1264	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1265	%(chisq,chisq/len(volumeList))),0,wx.ALIGN_CENTER_VERTICAL)
1266	mainSizer.Add(Volumes,0,)
1267	else:
1268	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1269	else:
1270	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1271
1272	ChiralRestr.SetSizer(mainSizer)
1273	Size = mainSizer.Fit(ChiralRestr)
1274	Size[0] = 600
1275	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1276	ChiralRestr.SetSize(Size)
1277	ChiralRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1278
1279	def UpdateTorsionRestr(torsionRestData):
1280
1281	def OnCellChange(event):
1282	r,c = event.GetRow(),event.GetCol()
1283	try:
1284	new = float(torsionTable.GetValue(r,c))
1285	if new <= 0. or new > 5.:
1286	raise ValueError
1287	torsionRestData['Torsions'][r][3] = new #only esd is editable
1288	except ValueError:
1289	pass
1290	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1291
1292	def OnDeleteRestraint(event):
1293	rows = GetSelectedRows(TorsionRestr.Torsions)
1294	if not rows:
1295	return
1296	rows.sort()
1297	rows.reverse()
1298	for row in rows:
1299	torsionList.remove(torsionList[row])
1300	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1301
1302	def OnChangeEsd(event):
1303	rows = GetSelectedRows(TorsionRestr.Torsions)
1304	if not rows:
1305	return
1306	TorsionRestr.Torsions.ClearSelection()
1307	val = torsionList[rows[0]][4]
1308	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1309	if dlg.ShowModal() == wx.ID_OK:
1310	parm = dlg.GetValue()
1311	for r in rows:
1312	torsionRestData['Torsions'][r][4] = parm
1313	dlg.Destroy()
1314	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1315
1316	if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True)
1317	mainSizer = wx.BoxSizer(wx.VERTICAL)
1318	mainSizer.Add((5,5),0)
1319	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL)
1320
1321	coeffDict = torsionRestData['Coeff']
1322	torsionList = torsionRestData['Torsions']
1323	if len(torsionList):
1324	table = []
1325	rowLabels = []
1326	bad = []
1327	chisq = 0.
1328	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1329	if 'macro' in General['Type']:
1330	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1331	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1332	try:
1333	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1334	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1335	for atom in atoms:
1336	name += ' '+atom[3]
1337	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1338	tor = G2mth.getRestTorsion(XYZ,Amat)
1339	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1340	chisq += torsionRestData['wtFactor'](restr/esd)*2
1341	table.append([name,cofName,tor,calc,restr,esd])
1342	rowLabels.append(str(i))
1343	except KeyError:
1344	print '** WARNING - missing atom - restraint deleted **'
1345	bad.append(i)
1346	if len(bad):
1347	bad.reverse()
1348	for ibad in bad:
1349	del torsionList[ibad]
1350	if len(torsionList):
1351	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1352	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1353	TorsionRestr.Torsions.SetTable(torsionTable, True)
1354	TorsionRestr.Torsions.AutoSizeColumns(False)
1355	for r in range(len(torsionList)):
1356	for c in range(5):
1357	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1358	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1359	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1360	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1361	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1362	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1363	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1364	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1365	%(chisq,chisq/len(torsionList))),0,wx.ALIGN_CENTER_VERTICAL)
1366	mainSizer.Add(TorsionRestr.Torsions,0,)
1367
1368	mainSizer.Add((5,5))
1369	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1370	table = []
1371	rowLabels = []
1372	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1373	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1374	for item in coeffDict:
1375	rowLabels.append(item)
1376	table.append(coeffDict[item])
1377	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1378	Coeff = G2G.GSGrid(TorsionRestr)
1379	Coeff.SetTable(coeffTable, True)
1380	Coeff.AutoSizeColumns(False)
1381	for r in range(len(coeffDict)):
1382	for c in range(9):
1383	Coeff.SetReadOnly(r,c,True)
1384	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1385	mainSizer.Add(Coeff,0,)
1386	else:
1387	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1388	else:
1389	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1390
1391	TorsionRestr.SetSizer(mainSizer)
1392	Size = mainSizer.Fit(TorsionRestr)
1393	Size[0] = 600
1394	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1395	TorsionRestr.SetSize(Size)
1396	TorsionRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1397
1398	def UpdateRamaRestr(ramaRestData):
1399
1400	def OnCellChange(event):
1401	r,c = event.GetRow(),event.GetCol()
1402	try:
1403	new = float(ramaTable.GetValue(r,c))
1404	if new <= 0. or new > 5.:
1405	raise ValueError
1406	ramaRestData['Ramas'][r][4] = new #only esd is editable
1407	except ValueError:
1408	pass
1409	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1410
1411	def OnDeleteRestraint(event):
1412	rows = GetSelectedRows(RamaRestr.Ramas)
1413	if not rows:
1414	return
1415	rows.sort()
1416	rows.reverse()
1417	for row in rows:
1418	ramaList.remove(ramaList[row])
1419	UpdateRamaRestr(ramaRestData)
1420
1421	def OnChangeEsd(event):
1422	rows = GetSelectedRows(RamaRestr.Ramas)
1423	if not rows:
1424	return
1425	RamaRestr.Ramas.ClearSelection()
1426	val = ramaList[rows[0]][4]
1427	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1428	if dlg.ShowModal() == wx.ID_OK:
1429	parm = dlg.GetValue()
1430	for r in rows:
1431	ramaRestData['Ramas'][r][4] = parm
1432	dlg.Destroy()
1433	UpdateRamaRestr(ramaRestData)
1434
1435	if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True)
1436	mainSizer = wx.BoxSizer(wx.VERTICAL)
1437	mainSizer.Add((5,5),0)
1438	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL)
1439
1440	ramaList = ramaRestData['Ramas']
1441	coeffDict = ramaRestData['Coeff']
1442	if len(ramaList):
1443	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
1444	table = []
1445	rowLabels = []
1446	bad = []
1447	chisq = 0.
1448	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1449	if 'macro' in General['Type']:
1450	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1451	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1452	try:
1453	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1454	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1455	for atom in atoms:
1456	name += ' '+atom[3]
1457	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1458	phi,psi = G2mth.getRestRama(XYZ,Amat)
1459	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1460	chisq += ramaRestData['wtFactor'](restr/esd)*2
1461	table.append([name,cofName,phi,psi,calc,restr,esd])
1462	rowLabels.append(str(i))
1463	except KeyError:
1464	print '** WARNING - missing atom - restraint deleted **'
1465	bad.append(i)
1466	if len(bad):
1467	bad.reverse()
1468	for ibad in bad:
1469	del ramaList[ibad]
1470	if len(ramaList):
1471	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1472	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1473	RamaRestr.Ramas.SetTable(ramaTable, True)
1474	RamaRestr.Ramas.AutoSizeColumns(False)
1475	for r in range(len(ramaList)):
1476	for c in range(6):
1477	RamaRestr.Ramas.SetReadOnly(r,c,True)
1478	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1479	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1480	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1481	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1482	G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1483	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1484	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1485	%(chisq,chisq/len(ramaList))),0,wx.ALIGN_CENTER_VERTICAL)
1486	mainSizer.Add(RamaRestr.Ramas,0,)
1487	else:
1488	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1489	else:
1490	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1491	mainSizer.Add((5,5))
1492	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1493	if len(coeffDict):
1494	table = []
1495	rowLabels = []
1496	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1497	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1498	for item in coeffDict:
1499	for i,term in enumerate(coeffDict[item]):
1500	rowLabels.append(item+' term:'+str(i))
1501	table.append(term)
1502	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1503	Coeff = G2G.GSGrid(RamaRestr)
1504	Coeff.SetTable(coeffTable, True)
1505	Coeff.AutoSizeColumns(False)
1506	for r in range(Coeff.GetNumberRows()):
1507	for c in range(6):
1508	Coeff.SetReadOnly(r,c,True)
1509	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1510	mainSizer.Add(Coeff,0,)
1511
1512	RamaRestr.SetSizer(mainSizer)
1513	Size = mainSizer.Fit(RamaRestr)
1514	Size[0] = 600
1515	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1516	RamaRestr.SetSize(Size)
1517	RamaRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1518
1519	def UpdateChemcompRestr(chemcompRestData):
1520
1521	def OnCellChange(event):
1522	r,c = event.GetRow(),event.GetCol()
1523	rowLabl = ChemComps.GetRowLabelValue(r)
1524	row = int(rowLabl.split(':')[1])
1525	if 'Restr' in rowLabl:
1526	try:
1527	new = float(chemcompTable.GetValue(r,c))
1528	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1529	except ValueError:
1530	pass
1531	else:
1532	try:
1533	new = float(chemcompTable.GetValue(r,c))
1534	id = int(rowLabl.split(':')[2])
1535	chemcompRestData['Sites'][row][1][id] = new #only factor
1536	except ValueError:
1537	pass
1538	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1539
1540	def OnDeleteRestraint(event):
1541	#rows = GetSelectedRows()
1542	rows = ChemComps.GetSelectedRows()
1543	if not rows:
1544	return
1545	rowLabl = ChemComps.GetRowLabelValue(r)
1546	row = int(rowLabl.split(':')[1])
1547	if 'Restr' in rowLabl:
1548	del chemcompList[row]
1549	else:
1550	term = int(rowLabl.split(':')[2])
1551	del chemcompList[row][0][term]
1552	del chemcompList[row][1][term]
1553	UpdateChemcompRestr(chemcompRestData)
1554
1555	def OnChangeValue(event):
1556	rows = GetSelectedRows(ChemComps)
1557	if not rows:
1558	return
1559	ChemComps.ClearSelection()
1560	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1561	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1562	if dlg.ShowModal() == wx.ID_OK:
1563	parm = dlg.GetValue()
1564	for r in rows:
1565	rowLabl = ChemComps.GetRowLabelValue(r)
1566	if 'term' in rowLabl:
1567	items = rowLabl.split(':')
1568	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1569	dlg.Destroy()
1570	UpdateChemcompRestr(chemcompRestData)
1571
1572	if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True)
1573	mainSizer = wx.BoxSizer(wx.VERTICAL)
1574	mainSizer.Add((5,5),0)
1575	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,wx.ALIGN_CENTER_VERTICAL)
1576	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1577	'NB: The chemical restraint sum is over the unit cell contents'),0,wx.ALIGN_CENTER_VERTICAL)
1578	mainSizer.Add((5,5),0)
1579
1580	chemcompList = chemcompRestData['Sites']
1581	if len(chemcompList):
1582	table = []
1583	rowLabels = []
1584	bad = []
1585	chisq = 0.
1586	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1587	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1588	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1589	try:
1590	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1591	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1592	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1593	mulfrac = mul*frac
1594	calcs = mulfracfactors
1595	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1596	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1597	table.append([atom,mf,fr,clc,'',''])
1598	rowLabels.append('term:'+str(i)+':'+str(iatm))
1599	table.append(['Sum','','',np.sum(calcs),obs,esd])
1600	rowLabels.append('Restr:'+str(i))
1601	except KeyError:
1602	print '** WARNING - missing atom - restraint deleted **'
1603	bad.append(i)
1604	if len(bad):
1605	bad.reverse()
1606	for ibad in bad:
1607	del chemcompList[ibad]
1608	if len(chemcompList):
1609	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1610	ChemComps = G2G.GSGrid(ChemCompRestr)
1611	ChemComps.SetTable(chemcompTable, True)
1612	ChemComps.AutoSizeColumns(False)
1613	for r in range(chemcompTable.GetNumberRows()):
1614	for c in range(2):
1615	ChemComps.SetReadOnly(r,c,True)
1616	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1617	if 'Restr' in ChemComps.GetRowLabelValue(r):
1618	for c in range(4):
1619	ChemComps.SetReadOnly(r,c,True)
1620	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1621	for c in [1,2]:
1622	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1623	else:
1624	for c in [3,4,5]:
1625	ChemComps.SetReadOnly(r,c,True)
1626	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1627	for c in [4,5]:
1628	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1629
1630	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1631	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1632	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1633	G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1634	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1635	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1636	%(chisq,chisq/len(chemcompList))),0,wx.ALIGN_CENTER_VERTICAL)
1637	mainSizer.Add(ChemComps,0,)
1638	else:
1639	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1640	else:
1641	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1642
1643	ChemCompRestr.SetSizer(mainSizer)
1644	Size = mainSizer.Fit(ChemCompRestr)
1645	Size[0] = 600
1646	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1647	ChemCompRestr.SetSize(Size)
1648	ChemCompRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1649
1650	def UpdateTextureRestr(textureRestData):
1651
1652	def OnDeleteRestraint(event):
1653	rows = GetSelectedRows(Textures)
1654	if not rows:
1655	return
1656	rows.sort()
1657	rows.reverse()
1658	for row in rows:
1659	textureList.remove(textureList[row])
1660	wx.CallAfter(UpdateTextureRestr,textureRestData)
1661
1662	def OnCellChange(event):
1663	r,c = event.GetRow(),event.GetCol()
1664	try:
1665	if c == 1: #grid size
1666	new = int(textureTable.GetValue(r,c))
1667	if new < 6 or new > 24:
1668	raise ValueError
1669	elif c in [2,4]: #esds
1670	new = float(textureTable.GetValue(r,c))
1671	if new < -1. or new > 2.:
1672	raise ValueError
1673	else:
1674	new = textureTable.GetValue(r,c)
1675	textureRestData['HKLs'][r][c] = new
1676	except ValueError:
1677	pass
1678	wx.CallAfter(UpdateTextureRestr,textureRestData)
1679
1680	if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True)
1681	mainSizer = wx.BoxSizer(wx.VERTICAL)
1682	mainSizer.Add((5,5),0)
1683	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,wx.ALIGN_CENTER_VERTICAL)
1684	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1685	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1686	' "unit esd" gives a bias toward a flatter polefigure'),0,wx.ALIGN_CENTER_VERTICAL)
1687	mainSizer.Add((5,5),0)
1688
1689	textureList = textureRestData['HKLs']
1690	if len(textureList):
1691	table = []
1692	rowLabels = []
1693	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1694	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1695	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1696	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1697	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1698	rowLabels.append(str(i))
1699	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1700	Textures = G2G.GSGrid(TextureRestr)
1701	Textures.SetTable(textureTable, True)
1702	Textures.AutoSizeColumns(False)
1703	for r in range(len(textureList)):
1704	Textures.SetReadOnly(r,0,True)
1705	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1706	if not textureTable.GetValue(r,3):
1707	Textures.SetReadOnly(r,4,True)
1708	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1709	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1710	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1711	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1712	G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1713	mainSizer.Add(Textures,0,)
1714	else:
1715	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1716	TextureRestr.SetSizer(mainSizer)
1717	Size = mainSizer.Fit(TextureRestr)
1718	Size[0] = 600
1719	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1720	TextureRestr.SetSize(Size)
1721	TextureRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1722
1723	def OnPageChanged(event):
1724	page = event.GetSelection()
1725	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1726	text = G2frame.restrBook.GetPageText(page)
1727	G2frame.dataWindow.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change value')
1728	if text == 'Bond':
1729	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1730	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1731	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1732	bondRestData = restrData['Bond']
1733	UpdateBondRestr(bondRestData)
1734	elif text == 'Angle':
1735	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1736	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1737	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1738	angleRestData = restrData['Angle']
1739	UpdateAngleRestr(angleRestData)
1740	elif text == 'Plane':
1741	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1742	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1743	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1744	planeRestData = restrData['Plane']
1745	UpdatePlaneRestr(planeRestData)
1746	elif text == 'Chiral':
1747	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1748	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1749	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1750	chiralRestData = restrData['Chiral']
1751	UpdateChiralRestr(chiralRestData)
1752	elif text == 'Torsion':
1753	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1754	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1755	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1756	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1757	torsionRestData = restrData['Torsion']
1758	UpdateTorsionRestr(torsionRestData)
1759	elif text == 'Ramachandran':
1760	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1761	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1762	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1763	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1764	ramaRestData = restrData['Rama']
1765	UpdateRamaRestr(ramaRestData)
1766	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1767	elif text == 'Chem. comp.':
1768	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1769	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1770	G2frame.dataWindow.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change factor')
1771	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1772	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTCHANGEESD,False)
1773	chemcompRestData = restrData['ChemComp']
1774	UpdateChemcompRestr(chemcompRestData)
1775	elif text == 'Texture':
1776	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1777	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1778	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1779	textureRestData = restrData['Texture']
1780	UpdateTextureRestr(textureRestData)
1781	event.Skip()
1782
1783	# def RaisePage(event):
1784	# 'Respond to a "select tab" menu button'
1785	# # class PseudoEvent(object):
1786	# # def __init__(self,page): self.page = page
1787	# # def Skip(self): pass
1788	# # def GetSelection(self): return self.page
1789	# try:
1790	# i = tabIndex.get(event.GetId())
1791	# G2frame.restrBook.SetSelection(i)
1792	# #OnPageChanged(PseudoEvent(i))
1793	# except ValueError:
1794	# print('Unexpected event in RaisePage')
1795	#
1796	def OnSelectPage(event):
1797	'Called when an item is selected from the Select page menu'
1798	# lookup the menu item that called us and get its text
1799	tabname = TabSelectionIdDict.get(event.GetId())
1800	if not tabname:
1801	print 'Warning: menu item not in dict! id=',event.GetId()
1802	return
1803	# find the matching tab
1804	for PageNum in range(G2frame.restrBook.GetPageCount()):
1805	if tabname == G2frame.restrBook.GetPageText(PageNum):
1806	G2frame.restrBook.SetSelection(PageNum)
1807	return
1808	else:
1809	print "Warning: tab "+tabname+" was not found"
1810
1811	# UpdateRestraints execution starts here
1812	if not Phases:
1813	print 'There are no phases to form restraints'
1814	return
1815	if not len(Phases):
1816	print 'There are no phases to form restraints'
1817	return
1818	phasedata = Phases[phaseName]
1819	if phaseName not in data:
1820	data[phaseName] = {}
1821	restrData = data[phaseName]
1822	if 'Bond' not in restrData:
1823	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
1824	if 'Angle' not in restrData:
1825	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
1826	if 'Plane' not in restrData:
1827	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
1828	if 'Chiral' not in restrData:
1829	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
1830	if 'Torsion' not in restrData:
1831	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
1832	if 'Rama' not in restrData:
1833	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
1834	if 'Texture' not in restrData:
1835	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
1836	if 'ChemComp' not in restrData:
1837	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
1838	General = phasedata['General']
1839	Cell = General['Cell'][1:7] #skip flag & volume
1840	Amat,Bmat = G2lat.cell2AB(Cell)
1841	SGData = General['SGData']
1842	cx,ct,cs,cia = General['AtomPtrs']
1843	Atoms = phasedata['Atoms']
1844	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
1845	if 'macro' in General['Type']:
1846	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3] for atom in Atoms]
1847	Ids = []
1848	Coords = []
1849	Types = []
1850	else:
1851	Names = ['all '+ name for name in General['AtomTypes']]
1852	iBeg = len(Names)
1853	Types = [name for name in General['AtomTypes']]
1854	Coords = [ [] for type in Types]
1855	Ids = [ 0 for type in Types]
1856	Names += [atom[ct-1] for atom in Atoms]
1857	Types += [atom[ct] for atom in Atoms]
1858	Coords += [atom[cx:cx+3] for atom in Atoms]
1859	Ids += [atom[cia+8] for atom in Atoms]
1860	rama = G2data.ramachandranDist['All']
1861	ramaName = 'All'
1862	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1863	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,False)
1864	if len(Phases) > 1:
1865	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,True)
1866	G2frame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2gd.wxID_RESTSELPHASE)
1867	G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2gd.wxID_RESTRAINTADD)
1868	if 'macro' in phasedata['General']['Type']:
1869	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTADD,True)
1870	G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2gd.wxID_AARESTRAINTADD)
1871	G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2gd.wxID_AARESTRAINTPLOT)
1872
1873	# GUI defined here
1874	G2frame.SetTitle('restraints for '+phaseName)
1875	#G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1876	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1877	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
1878	# clear menu and menu pointers
1879	Pages = []
1880
1881	txt = 'Bond'
1882	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
1883	G2frame.restrBook.AddPage(BondRestr,txt)
1884	Pages.append(txt)
1885
1886	txt = 'Angle'
1887	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
1888	G2frame.restrBook.AddPage(AngleRestr,txt)
1889	Pages.append(txt)
1890
1891	txt = 'Plane'
1892	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
1893	G2frame.restrBook.AddPage(PlaneRestr,txt)
1894	Pages.append(txt)
1895
1896	txt = 'Chiral'
1897	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
1898	G2frame.restrBook.AddPage(ChiralRestr,txt)
1899	Pages.append(txt)
1900
1901	if 'macro' in General['Type']:
1902	txt = 'Torsion'
1903	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
1904	G2frame.restrBook.AddPage(TorsionRestr,txt)
1905	Pages.append(txt)
1906
1907	txt = 'Ramachandran'
1908	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
1909	G2frame.restrBook.AddPage(RamaRestr,txt)
1910	Pages.append(txt)
1911
1912	txt = 'Chem. comp.'
1913	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
1914	G2frame.restrBook.AddPage(ChemCompRestr,txt)
1915	Pages.append(txt)
1916
1917	if General['SH Texture']['Order']:
1918	txt = 'Texture'
1919	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
1920	G2frame.restrBook.AddPage(TextureRestr,txt)
1921	Pages.append(txt)
1922
1923	UpdateBondRestr(restrData['Bond'])
1924
1925	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1926
1927	# fill page selection menu
1928	menu = G2frame.dataWindow.RestraintTab
1929	for page in Pages:
1930	if menu.FindItem(page) >= 0: continue # is tab already in menu?
1931	Id = wx.NewId()
1932	TabSelectionIdDict[Id] = page
1933	menu.Append(id=Id,kind=wx.ITEM_NORMAL,text=page)
1934	G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id)

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