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source: trunk/GSASIIrestrGUI.py @ 2754

Last change on this file since 2754 was 2704, checked in by vondreele, 8 years ago
allow chemical restraints on one or more atoms (used to be 3 or more)
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 89.2 KB

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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2017-02-14 18:17:11 +0000 (Tue, 14 Feb 2017) $
5	# $Author: vondreele $
6	# $Revision: 2704 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 2704 2017-02-14 18:17:11Z 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: 2704 $")
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	if dlg.ShowModal() == wx.ID_OK:
123	macfile = dlg.GetPath()
124	macro = open(macfile,'Ur')
125	head = macro.readline()
126	if macName not in head:
127	print head
128	print '** ERROR - wrong restraint macro file selected, try again **'
129	macro = []
130	finally:
131	dlg.Destroy()
132	return macro #advanced past 1st line
133
134	def OnPlotAARestraint(event):
135	page = G2frame.dataDisplay.GetSelection()
136	if 'Torsion' in G2frame.dataDisplay.GetPageText(page):
137	torNames = []
138	torNames += restrData['Torsion']['Coeff'].keys()
139	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
140	try:
141	if dlg.ShowModal() == wx.ID_OK:
142	torName = torNames[dlg.GetSelection()]
143	torsion = G2data.torsionDist[torName]
144	torCoeff = restrData['Torsion']['Coeff'][torName]
145	torList = restrData['Torsion']['Torsions']
146	Names = []
147	Angles = []
148	for i,[indx,ops,cofName,esd] in enumerate(torList):
149	if cofName == torName:
150	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
151	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
152	for atom in atoms:
153	name += ' '+atom[3]
154	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
155	angle = G2mth.getRestTorsion(XYZ,Amat)
156	Angles.append(angle)
157	Names.append(name)
158	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
159	finally:
160	dlg.Destroy()
161
162	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
163	ramaNames = ['All',]
164	ramaNames += restrData['Rama']['Coeff'].keys()
165	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
166	try:
167	if dlg.ShowModal() == wx.ID_OK:
168	ramaName = ramaNames[dlg.GetSelection()]
169	rama = G2data.ramachandranDist[ramaName]
170	ramaCoeff = []
171	if ramaName != 'All':
172	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
173	ramaList = restrData['Rama']['Ramas']
174	Names = []
175	PhiPsi = []
176	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
177	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
178	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
179	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
180	for atom in atoms:
181	name += ' '+atom[3]
182	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
183	phi,psi = G2mth.getRestRama(XYZ,Amat)
184	PhiPsi.append([phi,psi])
185	Names.append(name)
186	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
187	finally:
188	dlg.Destroy()
189
190	def OnAddRestraint(event):
191	page = G2frame.dataDisplay.GetSelection()
192	if 'Bond' in G2frame.dataDisplay.GetPageText(page):
193	AddBondRestraint(restrData['Bond'])
194	elif 'Angle' in G2frame.dataDisplay.GetPageText(page):
195	AddAngleRestraint(restrData['Angle'])
196	elif 'Plane' in G2frame.dataDisplay.GetPageText(page):
197	AddPlaneRestraint(restrData['Plane'])
198	elif 'Chem' in G2frame.dataDisplay.GetPageText(page):
199	AddChemCompRestraint(restrData['ChemComp'])
200	elif 'Texture' in G2frame.dataDisplay.GetPageText(page):
201	AddTextureRestraint(restrData['Texture'])
202
203	def OnAddAARestraint(event):
204	page = G2frame.dataDisplay.GetSelection()
205	if 'Bond' in G2frame.dataDisplay.GetPageText(page):
206	AddAABondRestraint(restrData['Bond'])
207	elif 'Angle' in G2frame.dataDisplay.GetPageText(page):
208	AddAAAngleRestraint(restrData['Angle'])
209	elif 'Plane' in G2frame.dataDisplay.GetPageText(page):
210	AddAAPlaneRestraint(restrData['Plane'])
211	elif 'Chiral' in G2frame.dataDisplay.GetPageText(page):
212	AddAAChiralRestraint(restrData['Chiral'])
213	elif 'Torsion' in G2frame.dataDisplay.GetPageText(page):
214	AddAATorsionRestraint(restrData['Torsion'])
215	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
216	AddAARamaRestraint(restrData['Rama'])
217
218	def AddBondRestraint(bondRestData):
219	Lists = {'origin':[],'target':[]}
220	for listName in ['origin','target']:
221	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
222	'Select bond restraint '+listName+' atoms',Names)
223	if dlg.ShowModal() == wx.ID_OK:
224	sel = dlg.GetSelections()
225	for x in sel:
226	if 'all' in Names[x]:
227	allType = Types[x]
228	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
229	if Type == allType and 'all' not in name:
230	Lists[listName].append([id,Type,coords])
231	else:
232	Lists[listName].append([Ids[x],Types[x],Coords[x],])
233	else:
234	break
235	if len(Lists['origin']) and len(Lists['target']):
236	bond = 1.54
237	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
238	if dlg.ShowModal() == wx.ID_OK:
239	bond = dlg.GetValue()
240	dlg.Destroy()
241	Factor = bondRestData['Range']
242	indices = (-2,-1,0,1,2)
243	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
244	origAtoms = Lists['origin']
245	targAtoms = Lists['target']
246	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
247	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
248	try:
249	Norig = 0
250	for Oid,Otype,Ocoord in origAtoms:
251	Norig += 1
252	dlg.Update(Norig)
253	for Tid,Ttype,Tcoord in targAtoms:
254	if 'macro' in General['Type']:
255	result = [[Tcoord,1,[0,0,0]],]
256	else:
257	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
258	for Txyz,Top,Tunit in result:
259	Dx = (Txyz-np.array(Ocoord))+Units
260	dx = np.inner(Amat,Dx)
261	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
262	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
263	if np.any(IndB):
264	for indb in IndB:
265	for i in range(len(indb)):
266	unit = Units[indb][i]+Tunit
267	if np.any(unit):
268	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
269	else:
270	Topstr = str(Top)
271	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
272	if newBond not in bondRestData['Bonds']:
273	bondRestData['Bonds'].append(newBond)
274	finally:
275	dlg.Destroy()
276	UpdateBondRestr(bondRestData)
277
278	def AddAABondRestraint(bondRestData):
279	macro = getMacroFile('bond')
280	if not macro:
281	return
282	macStr = macro.readline()
283	atoms = zip(Names,Coords,Ids)
284
285	Factor = bondRestData['Range']
286	while macStr:
287	items = macStr.split()
288	if 'F' in items[0]:
289	restrData['Bond']['wtFactor'] = float(items[1])
290	elif 'S' in items[0]:
291	oIds = []
292	oCoords = []
293	tIds = []
294	tCoords = []
295	res = items[1]
296	dist = float(items[2])
297	esd = float(items[3])
298	oAtm,tAtm = items[4:6]
299	for Name,coords,Id in atoms:
300	names = Name.split()
301	if res == '*' or res in names[0]:
302	if oAtm == names[2]:
303	oIds.append(Id)
304	oCoords.append(np.array(coords))
305	if tAtm == names[2]:
306	tIds.append(Id)
307	tCoords.append(np.array(coords))
308	for i,[oId,oCoord] in enumerate(zip(oIds,oCoords)):
309	for tId,tCoord in zip(tIds,tCoords)[i:]:
310	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
311	if dist/Factor < obsd < dist*Factor:
312	newBond = [[oId,tId],['1','1'],dist,esd]
313	if newBond not in bondRestData['Bonds']:
314	bondRestData['Bonds'].append(newBond)
315	macStr = macro.readline()
316	macro.close()
317	UpdateBondRestr(bondRestData)
318
319	def AddAngleRestraint(angleRestData):
320	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
321	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
322	for listName in ['A-atom','B-atom']:
323	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
324	'Select angle restraint '+listName,Names)
325	if dlg.ShowModal() == wx.ID_OK:
326	sel = dlg.GetSelections()
327	for x in sel:
328	if 'all' in Names[x]:
329	allType = Types[x]
330	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
331	if Type == allType and 'all' not in name:
332	if 'A' in listName:
333	Lists[listName].append(Type)
334	else:
335	Lists[listName].append([id,Type,coords])
336	else:
337	if 'A' in listName:
338	Lists[listName].append(Types[x])
339	else:
340	Lists[listName].append([Ids[x],Types[x],Coords[x],])
341	else:
342	break
343	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
344	if len(Lists['B-atom']):
345	value = 109.54
346	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
347	if dlg.ShowModal() == wx.ID_OK:
348	value = dlg.GetValue()
349	dlg.Destroy()
350
351	Factor = angleRestData['Range']
352	indices = (-2,-1,0,1,2)
353	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
354	VectA = []
355	for Oid,Otype,Ocoord in Lists['B-atom']:
356	IndBlist = []
357	VectB = []
358	for Tid,Ttype,Tcoord in targAtoms:
359	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
360	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
361	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
362	for Txyz,Top,Tunit in result:
363	Dx = (Txyz-Ocoord)+Units
364	dx = np.inner(Amat,Dx)
365	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
366	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
367	if np.any(IndB):
368	for indb in IndB:
369	for i in range(len(indb)):
370	if str(dx.T[indb][i]) not in IndBlist:
371	IndBlist.append(str(dx.T[indb][i]))
372	unit = Units[indb][i]+Tunit
373	if np.any(unit):
374	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
375	else:
376	Topstr = str(Top)
377	Dist = ma.getdata(dist[indb])[i]
378	if (Dist-AsumR) <= 0.:
379	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
380	VectA.append(VectB)
381	for Vects in VectA:
382	for i,vecta in enumerate(Vects):
383	for vectb in Vects[:i]:
384	if vecta[3] in Lists['A-atom']:
385	ids = [vecta[4],vecta[0],vectb[4]]
386	ops = [vecta[5],vecta[1],vectb[5]]
387	angle = [ids,ops,value,1.0]
388	if angle not in angleRestData['Angles']:
389	angleRestData['Angles'].append(angle)
390	UpdateAngleRestr(angleRestData)
391
392	def AddAAAngleRestraint(angleRestData):
393	macro = getMacroFile('angle')
394	if not macro:
395	return
396	atoms = zip(Names,Ids)
397	macStr = macro.readline()
398	while macStr:
399	items = macStr.split()
400	if 'F' in items[0]:
401	restrData['Angle']['wtFactor'] = float(items[1])
402	elif 'S' in items[0]:
403	res = items[1]
404	value = float(items[2])
405	esd = float(items[3])
406	Atms = items[4:7]
407	pAtms = ['','','']
408	for i,atm in enumerate(Atms):
409	if '+' in atm:
410	pAtms[i] = atm.strip('+')
411	ids = np.array([0,0,0])
412	rNum = -1
413	for name,id in atoms:
414	names = name.split()
415	tNum = int(names[0].split(':')[0])
416	if res in names[0]:
417	try:
418	ipos = Atms.index(names[2])
419	ids[ipos] = id
420	except ValueError:
421	continue
422	elif res == '*':
423	try:
424	ipos = Atms.index(names[2])
425	if not np.all(ids):
426	rNum = int(names[0].split(':')[0])
427	ids[ipos] = id
428	except ValueError:
429	try:
430	if tNum == rNum+1:
431	ipos = pAtms.index(names[2])
432	ids[ipos] = id
433	except ValueError:
434	continue
435	if np.all(ids):
436	angle = [list(ids),['1','1','1'],value,esd]
437	if angle not in angleRestData['Angles']:
438	angleRestData['Angles'].append(angle)
439	ids = np.array([0,0,0])
440	macStr = macro.readline()
441	macro.close()
442	UpdateAngleRestr(angleRestData)
443
444	def AddPlaneRestraint(restrData):
445	ids = []
446	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
447	'Select 4+ atoms',Names[iBeg:])
448	if dlg.ShowModal() == wx.ID_OK:
449	sel = dlg.GetSelections()
450	if len(sel) > 3:
451	for x in sel:
452	ids.append(Ids[x+iBeg])
453	ops = ['1' for i in range(len(sel))]
454	plane = [ids,ops,0.0,0.01]
455	if plane not in restrData['Planes']:
456	restrData['Planes'].append(plane)
457	else:
458	print '** ERROR - not enough atoms for a plane restraint - try again **'
459	UpdatePlaneRestr(restrData)
460
461	def AddAAPlaneRestraint(planeRestData):
462	macro = getMacroFile('plane')
463	if not macro:
464	return
465	atoms = zip(Names,Ids)
466	macStr = macro.readline()
467	while macStr:
468	items = macStr.split()
469	if 'F' in items[0]:
470	restrData['Plane']['wtFactor'] = float(items[1])
471	elif 'S' in items[0]:
472	res = items[1]
473	esd = float(items[2])
474	Atms = items[3:]
475	pAtms = ['' for i in Atms]
476	for i,atm in enumerate(Atms):
477	if '+' in atm:
478	pAtms[i] = atm.strip('+')
479	rNum = -1
480	ids = np.zeros(len(Atms))
481	ops = ['1' for i in range(len(Atms))]
482	for name,id in atoms:
483	names = name.split()
484	tNum = int(names[0].split(':')[0])
485	if res in names[0]:
486	try:
487	ipos = Atms.index(names[2])
488	ids[ipos] = id
489	except ValueError:
490	continue
491	elif res == '*':
492	try:
493	ipos = Atms.index(names[2])
494	if not np.all(ids):
495	rNum = int(names[0].split(':')[0])
496	ids[ipos] = id
497	except ValueError:
498	try:
499	if tNum == rNum+1:
500	ipos = pAtms.index(names[2])
501	ids[ipos] = id
502	except ValueError:
503	continue
504	if np.all(ids):
505	plane = [list(ids),ops,0.0,esd]
506	if plane not in planeRestData['Planes']:
507	planeRestData['Planes'].append(plane)
508	ids = np.zeros(len(Atms))
509	macStr = macro.readline()
510	macro.close()
511	UpdatePlaneRestr(planeRestData)
512
513	def AddAAChiralRestraint(chiralRestData):
514	macro = getMacroFile('chiral')
515	if not macro:
516	return
517	atoms = zip(Names,Ids)
518	macStr = macro.readline()
519	while macStr:
520	items = macStr.split()
521	if 'F' in items[0]:
522	restrData['Chiral']['wtFactor'] = float(items[1])
523	elif 'S' in items[0]:
524	res = items[1]
525	value = float(items[2])
526	esd = float(items[3])
527	Atms = items[4:8]
528	ids = np.array([0,0,0,0])
529	for name,id in atoms:
530	names = name.split()
531	if res in names[0]:
532	try:
533	ipos = Atms.index(names[2])
534	ids[ipos] = id
535	except ValueError:
536	pass
537	if np.all(ids):
538	chiral = [list(ids),['1','1','1','1'],value,esd]
539	if chiral not in chiralRestData['Volumes']:
540	chiralRestData['Volumes'].append(chiral)
541	ids = np.array([0,0,0,0])
542	macStr = macro.readline()
543	macro.close()
544	UpdateChiralRestr(chiralRestData)
545
546	def makeChains(Names,Ids):
547	Chains = {}
548	atoms = zip(Names,Ids)
549	for name,id in atoms:
550	items = name.split()
551	rnum,res = items[0].split(':')
552	if items[1] not in Chains:
553	Residues = {}
554	Chains[items[1]] = Residues
555	if int(rnum) not in Residues:
556	Residues[int(rnum)] = []
557	Residues[int(rnum)].append([res,items[2],id])
558	return Chains
559
560	def AddAATorsionRestraint(torsionRestData):
561	macro = getMacroFile('torsion')
562	if not macro:
563	return
564	Chains = makeChains(Names,Ids)
565	macStr = macro.readline()[:-1]
566	while macStr:
567	items = macStr.split()
568	if 'F' in items[0]:
569	restrData['Torsion']['wtFactor'] = float(items[1])
570	elif 'A' in items[0]:
571	name = items[10]
572	coeff = np.zeros(9)
573	for i,item in enumerate(items[1:10]):
574	coeff[i] = float(item)
575	torsionRestData['Coeff'][name] = coeff
576	elif 'S' in items[0]:
577	Name = items[1]
578	Res = items[2]
579	Esd = float(items[3])
580	Atms = items[4:8]
581	pAtms = ['','','','']
582	for i,atm in enumerate(Atms):
583	if '+' in atm:
584	pAtms[i] = atm.strip('+')
585	ids = np.array([0,0,0,0])
586	chains = Chains.keys()
587	chains.sort()
588	for chain in chains:
589	residues = Chains[chain].keys()
590	residues.sort()
591	for residue in residues:
592	if residue == residues[-1] and Res == '*':
593	continue
594	if Res != '*':
595	for res,name,id in Chains[chain][residue]:
596	if Res == res:
597	try:
598	ipos = Atms.index(name)
599	ids[ipos] = id
600	except ValueError:
601	continue
602	else:
603	try:
604	for res,name,id in Chains[chain][residue]:
605	try:
606	ipos = Atms.index(name)
607	ids[ipos] = id
608	except ValueError:
609	continue
610	for res,name,id in Chains[chain][residue+1]:
611	try:
612	ipos = pAtms.index(name)
613	ids[ipos] = id
614	except ValueError:
615	continue
616	except KeyError:
617	continue
618	if np.all(ids):
619	torsion = [list(ids),['1','1','1','1'],Name,Esd]
620	if torsion not in torsionRestData['Torsions']:
621	torsionRestData['Torsions'].append(torsion)
622	ids = np.array([0,0,0,0])
623	macStr = macro.readline()
624	macro.close()
625	UpdateTorsionRestr(torsionRestData)
626
627	def AddAARamaRestraint(ramaRestData):
628	macro = getMacroFile('Ramachandran')
629	if not macro:
630	return
631	Chains = makeChains(Names,Ids)
632	macStr = macro.readline()
633	while macStr:
634	items = macStr.split()
635	if 'F' in items[0]:
636	restrData['Rama']['wtFactor'] = float(items[1])
637	elif 'A' in items[0]:
638	nTerms = int(items[1])
639	name = items[2]
640	coeff = np.zeros((nTerms,6))
641	for i in range(nTerms):
642	macStr = macro.readline()
643	items = macStr.split()
644	for j,val in enumerate(items):
645	coeff[i][j] = float(val)
646	ramaRestData['Coeff'][name] = coeff
647	elif 'S' in items[0]:
648	Name = items[1]
649	Res = items[2]
650	Esd = float(items[3])
651	Atms = items[4:9]
652	mAtms = ['','','','','']
653	pAtms = ['','','','','']
654	for i,atm in enumerate(Atms):
655	if '+' in atm:
656	pAtms[i] = atm.strip('+')
657	elif '-' in atm:
658	mAtms[i] = atm.strip('-')
659	ids = np.array([0,0,0,0,0])
660	chains = Chains.keys()
661	chains.sort()
662	for chain in chains:
663	residues = Chains[chain].keys()
664	residues.sort()
665	if not (any(mAtms) or any(pAtms)):
666	for residue in residues:
667	for res,name,id in Chains[chain][residue]:
668	if Res == res:
669	try:
670	ipos = Atms.index(name)
671	ids[ipos] = id
672	except ValueError:
673	continue
674	if np.all(ids):
675	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
676	if rama not in ramaRestData['Ramas']:
677	ramaRestData['Ramas'].append(rama)
678	ids = np.array([0,0,0,0,0])
679	else:
680	for residue in residues[1:-1]:
681	try:
682	for res,name,id in Chains[chain][residue-1]:
683	try:
684	ipos = mAtms.index(name)
685	ids[ipos] = id
686	except ValueError:
687	continue
688	for res,name,id in Chains[chain][residue+1]:
689	try:
690	ipos = pAtms.index(name)
691	ids[ipos] = id
692	except ValueError:
693	continue
694	for res,name,id in Chains[chain][residue]:
695	if Res == res:
696	try:
697	ipos = Atms.index(name)
698	ids[ipos] = id
699	except ValueError:
700	continue
701	if np.all(ids):
702	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
703	if rama not in ramaRestData['Ramas']:
704	ramaRestData['Ramas'].append(rama)
705	ids = np.array([0,0,0,0,0])
706	except KeyError:
707	continue
708	macStr = macro.readline()
709	macro.close()
710	UpdateRamaRestr(ramaRestData)
711
712	def AddChemCompRestraint(chemcompRestData):
713	ids = []
714	factors = []
715	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
716	'Select atoms',Names)
717	if dlg.ShowModal() == wx.ID_OK:
718	sel = dlg.GetSelections()
719	for x in sel:
720	if 'all' in Names[x]:
721	allType = Types[x]
722	for name,Type,id in zip(Names,Types,Ids):
723	if Type == allType and 'all' not in name:
724	ids.append(id)
725	factors.append(1.0)
726	else:
727	ids.append(Ids[x])
728	factors.append(1.0)
729	dlg.Destroy()
730	if len(ids) > 0:
731	value = 1.0
732	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
733	if dlg.ShowModal() == wx.ID_OK:
734	value = dlg.GetValue()
735	comp = [ids,factors,value,0.01]
736	if comp not in chemcompRestData['Sites']:
737	chemcompRestData['Sites'].append(comp)
738	UpdateChemcompRestr(chemcompRestData)
739	else:
740	print '** ERROR - not enough atoms for a composition restraint - try again **'
741
742	def AddTextureRestraint(textureRestData):
743	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
744	if dlg.ShowModal() == wx.ID_OK:
745	text = dlg.GetValue()
746	vals = text.split()
747	try:
748	hkl = [int(vals[i]) for i in range(3)]
749	texture = [hkl,24,0.01,False,1.0]
750	if texture not in textureRestData['HKLs']:
751	textureRestData['HKLs'].append(texture)
752	UpdateTextureRestr(textureRestData)
753	except (ValueError,IndexError):
754	print '** ERROR - bad input of h k l - try again **'
755	dlg.Destroy()
756
757	def WtBox(wind,restData):
758	if 'Range' not in restData: restData['Range'] = 1.1 #patch
759
760	def OnUseData(event):
761	Obj = event.GetEventObject()
762	restData['Use'] = Obj.GetValue()
763
764	wtBox = wx.BoxSizer(wx.HORIZONTAL)
765	wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor:'),0,wx.ALIGN_CENTER_VERTICAL)
766	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
767	wtBox.Add(wtfactor,0,wx.ALIGN_CENTER_VERTICAL)
768	useData = wx.CheckBox(wind,-1,label=' Use?')
769	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
770	useData.SetValue(restData['Use'])
771	wtBox.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
772	if 'Bonds' in restData or 'Angles' in restData:
773	wtBox.Add(wx.StaticText(wind,-1,' Search range:'),0,wx.ALIGN_CENTER_VERTICAL)
774	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
775	wtBox.Add(sRange,0,wx.ALIGN_CENTER_VERTICAL)
776	wtBox.Add(wx.StaticText(wind,-1,'(x sum(atom radii)'),0,wx.ALIGN_CENTER_VERTICAL)
777	return wtBox
778
779	def OnRowSelect(event):
780	r,c = event.GetRow(),event.GetCol()
781	Obj = event.GetEventObject()
782	if r < 0 and c < 0:
783	if Obj.IsSelection():
784	Obj.ClearSelection()
785	else:
786	for row in range(Obj.GetNumberRows()):
787	Obj.SelectRow(row,True)
788	elif c < 0: #only row clicks
789	if event.ControlDown():
790	if r in Obj.GetSelectedRows():
791	Obj.DeselectRow(r)
792	else:
793	Obj.SelectRow(r,True)
794	elif event.ShiftDown():
795	indxs = Obj.GetSelectedRows()
796	Obj.ClearSelection()
797	ibeg = 0
798	if indxs:
799	ibeg = indxs[-1]
800	for row in range(ibeg,r+1):
801	Obj.SelectRow(row,True)
802	else:
803	Obj.ClearSelection()
804	Obj.SelectRow(r,True)
805
806
807	def UpdateBondRestr(bondRestData):
808
809	def OnCellChange(event):
810	r,c = event.GetRow(),event.GetCol()
811	try:
812	new = float(bondTable.GetValue(r,c))
813	if new <= 0.:
814	raise ValueError
815	bondRestData['Bonds'][r][c] = new
816	except ValueError:
817	pass
818	wx.CallAfter(UpdateBondRestr,bondRestData)
819
820	def OnChangeValue(event):
821	rows = GetSelectedRows(Bonds)
822	if not rows:
823	return
824	Bonds.ClearSelection()
825	val = bondList[rows[0]][2]
826	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
827	if dlg.ShowModal() == wx.ID_OK:
828	parm = dlg.GetValue()
829	for r in rows:
830	bondRestData['Bonds'][r][2] = parm
831	dlg.Destroy()
832	UpdateBondRestr(bondRestData)
833
834	def OnChangeEsd(event):
835	rows = GetSelectedRows(Bonds)
836	if not rows:
837	return
838	Bonds.ClearSelection()
839	val = bondList[rows[0]][3]
840	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
841	if dlg.ShowModal() == wx.ID_OK:
842	parm = dlg.GetValue()
843	for r in rows:
844	bondRestData['Bonds'][r][3] = parm
845	dlg.Destroy()
846	UpdateBondRestr(bondRestData)
847
848	def OnDeleteRestraint(event):
849	rows = GetSelectedRows(Bonds)
850	if not rows:
851	return
852	Bonds.ClearSelection()
853	rows.sort()
854	rows.reverse()
855	for row in rows:
856	bondList.remove(bondList[row])
857	UpdateBondRestr(bondRestData)
858
859	#BondRestr.DestroyChildren()
860	if BondRestr.GetSizer():
861	BondRestr.GetSizer().Clear(True)
862	mainSizer = wx.BoxSizer(wx.VERTICAL)
863	mainSizer.Add((5,5),0)
864	mainSizer.Add(WtBox(BondRestr,bondRestData),0,wx.ALIGN_CENTER_VERTICAL)
865
866	bondList = bondRestData['Bonds']
867	if len(bondList) and len(bondList[0]) == 6: #patch
868	bondList = bondRestData['Bonds'] = []
869	if len(bondList):
870	table = []
871	rowLabels = []
872	bad = []
873	chisq = 0.
874	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
875	if 'macro' in General['Type']:
876	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
877	for i,[indx,ops,obs,esd] in enumerate(bondList):
878	try:
879	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
880	name = ''
881	for atom in atoms:
882	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
883	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
884	calc = G2mth.getRestDist(XYZ,Amat)
885	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
886	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
887	rowLabels.append(str(i))
888	except KeyError:
889	print '** WARNING - missing atom - restraint deleted **'
890	bad.append(i)
891	else:
892	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
893	for i,[indx,ops,obs,esd] in enumerate(bondList):
894	try:
895	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
896	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
897	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
898	calc = G2mth.getRestDist(XYZ,Amat)
899	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
900	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
901	rowLabels.append(str(i))
902	except KeyError:
903	print '** WARNING - missing atom - restraint deleted **'
904	bad.append(i)
905	if len(bad):
906	bad.reverse()
907	for ibad in bad:
908	del bondList[ibad]
909	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
910	Bonds = G2G.GSGrid(BondRestr)
911	Bonds.SetTable(bondTable, True)
912	Bonds.AutoSizeColumns(False)
913	for r in range(len(bondList)):
914	for c in [0,1,4]:
915	Bonds.SetReadOnly(r,c,True)
916	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
917	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
918	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
919	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
920	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
921	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
922	mainSizer.Add(wx.StaticText(BondRestr,-1,
923	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
924	%(chisq,chisq/len(bondList))),0,wx.ALIGN_CENTER_VERTICAL)
925	mainSizer.Add(Bonds,0,)
926	else:
927	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
928
929	BondRestr.SetSizer(mainSizer)
930	Size = mainSizer.Fit(G2frame.dataFrame)
931	Size[0] = 600
932	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
933	BondRestr.SetSize(Size)
934	BondRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
935	G2frame.dataFrame.setSizePosLeft(Size)
936
937	def UpdateAngleRestr(angleRestData):
938
939	def OnCellChange(event):
940	r,c = event.GetRow(),event.GetCol()
941	try:
942	new = float(angleTable.GetValue(r,c))
943	if new <= 0. or new > 180.:
944	raise ValueError
945	angleRestData['Angles'][r][c] = new
946	except ValueError:
947	pass
948	wx.CallAfter(UpdateAngleRestr,angleRestData)
949
950	def OnChangeValue(event):
951	rows = GetSelectedRows(Angles)
952	if not rows:
953	return
954	Angles.ClearSelection()
955	val = angleList[rows[0]][2]
956	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
957	if dlg.ShowModal() == wx.ID_OK:
958	parm = dlg.GetValue()
959	for r in rows:
960	angleRestData['Angles'][r][2] = parm
961	dlg.Destroy()
962	UpdateAngleRestr(angleRestData)
963
964	def OnChangeEsd(event):
965	rows = GetSelectedRows(Angles)
966	if not rows:
967	return
968	Angles.ClearSelection()
969	val = angleList[rows[0]][3]
970	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
971	if dlg.ShowModal() == wx.ID_OK:
972	parm = dlg.GetValue()
973	for r in rows:
974	angleRestData['Angles'][r][3] = parm
975	dlg.Destroy()
976	UpdateAngleRestr(angleRestData)
977
978	def OnDeleteRestraint(event):
979	rows = GetSelectedRows(Angles)
980	if not rows:
981	return
982	rows.sort()
983	rows.reverse()
984	for row in rows:
985	angleList.remove(angleList[row])
986	UpdateAngleRestr(angleRestData)
987
988	#AngleRestr.DestroyChildren()
989	if AngleRestr.GetSizer():
990	AngleRestr.GetSizer().Clear(True)
991	mainSizer = wx.BoxSizer(wx.VERTICAL)
992	mainSizer.Add((5,5),0)
993	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,wx.ALIGN_CENTER_VERTICAL)
994
995	angleList = angleRestData['Angles']
996	if len(angleList):
997	table = []
998	rowLabels = []
999	bad = []
1000	chisq = 0.
1001	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1002	if 'macro' in General['Type']:
1003	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1004	for i,[indx,ops,obs,esd] in enumerate(angleList):
1005	try:
1006	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1007	name = ''
1008	for atom in atoms:
1009	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1010	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1011	calc = G2mth.getRestAngle(XYZ,Amat)
1012	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1013	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1014	rowLabels.append(str(i))
1015	except KeyError:
1016	print '** WARNING - missing atom - restraint deleted **'
1017	bad.append(i)
1018	else:
1019	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1020	for i,[indx,ops,obs,esd] in enumerate(angleList):
1021	try:
1022	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1023	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1024	'+('+ops[2]+')'
1025	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1026	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1027	calc = G2mth.getRestAngle(XYZ,Amat)
1028	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1029	table.append([name,calc,obs,esd,(obs-calc)/esd])
1030	rowLabels.append(str(i))
1031	except KeyError:
1032	print '** WARNING - missing atom - restraint deleted **'
1033	bad.append(i)
1034	if len(bad):
1035	bad.reverse()
1036	for ibad in bad:
1037	del angleList[ibad]
1038	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1039	Angles = G2G.GSGrid(AngleRestr)
1040	Angles.SetTable(angleTable, True)
1041	Angles.AutoSizeColumns(False)
1042	for r in range(len(angleList)):
1043	for c in [0,1,4]:
1044	Angles.SetReadOnly(r,c,True)
1045	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1046	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1047	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1048	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1049	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1050	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1051	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1052	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1053	%(chisq,chisq/len(angleList))),0,wx.ALIGN_CENTER_VERTICAL)
1054	mainSizer.Add(Angles,0,)
1055	else:
1056	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1057
1058	AngleRestr.SetSizer(mainSizer)
1059	Size = mainSizer.Fit(G2frame.dataFrame)
1060	Size[0] = 600
1061	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1062	AngleRestr.SetSize(Size)
1063	AngleRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1064	G2frame.dataFrame.setSizePosLeft(Size)
1065
1066	def UpdatePlaneRestr(planeRestData):
1067
1068	items = G2frame.dataFrame.RestraintEdit.GetMenuItems()
1069	for item in items:
1070	if item.GetLabel() in ['Change value']:
1071	item.Enable(False)
1072
1073	def OnCellChange(event):
1074	r,c = event.GetRow(),event.GetCol()
1075	try:
1076	new = float(planeTable.GetValue(r,c))
1077	if new <= 0.:
1078	raise ValueError
1079	planeRestData['Planes'][r][c] = new
1080	except ValueError:
1081	pass
1082	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1083
1084	def OnChangeEsd(event):
1085	rows = GetSelectedRows(Planes)
1086	if not rows:
1087	return
1088	Planes.ClearSelection()
1089	val = planeList[rows[0]][3]
1090	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1091	if dlg.ShowModal() == wx.ID_OK:
1092	parm = dlg.GetValue()
1093	for r in rows:
1094	planeRestData['Planes'][r][3] = parm
1095	dlg.Destroy()
1096	UpdatePlaneRestr(planeRestData)
1097
1098	def OnDeleteRestraint(event):
1099	rows = GetSelectedRows(Planes)
1100	if not rows:
1101	return
1102	rows.sort()
1103	rows.reverse()
1104	for row in rows:
1105	planeList.remove(planeList[row])
1106	UpdatePlaneRestr(planeRestData)
1107
1108	#PlaneRestr.DestroyChildren()
1109	if PlaneRestr.GetSizer():
1110	PlaneRestr.GetSizer().Clear(True)
1111	mainSizer = wx.BoxSizer(wx.VERTICAL)
1112	mainSizer.Add((5,5),0)
1113	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,wx.ALIGN_CENTER_VERTICAL)
1114
1115	planeList = planeRestData['Planes']
1116	if len(planeList):
1117	table = []
1118	rowLabels = []
1119	bad = []
1120	chisq = 0.
1121	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1122	if 'macro' in General['Type']:
1123	colLabels = ['(res) atom','calc','target','esd']
1124	for i,[indx,ops,obs,esd] in enumerate(planeList):
1125	try:
1126	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1127	name = ''
1128	for a,atom in enumerate(atoms):
1129	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1130	if (a+1)%3 == 0:
1131	name += '\n'
1132	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1133	calc = G2mth.getRestPlane(XYZ,Amat)
1134	chisq += planeRestData['wtFactor']((calc)/esd)*2
1135	table.append([name[:-3],calc,obs,esd])
1136	rowLabels.append(str(i))
1137	except KeyError:
1138	print '** WARNING - missing atom - restraint deleted **'
1139	bad.append(i)
1140	else:
1141	colLabels = ['atom+SymOp','calc','target','esd']
1142	for i,[indx,ops,obs,esd] in enumerate(planeList):
1143	try:
1144	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1145	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1146	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1147	calc = G2mth.getRestPlane(XYZ,Amat)
1148	chisq += planeRestData['wtFactor']((calc)/esd)*2
1149	name = ''
1150	for a,atom in enumerate(atoms):
1151	name += atom+'+ ('+ops[a]+'),'
1152	if (a+1)%3 == 0:
1153	name += '\n'
1154	table.append([name[:-1],calc,obs,esd])
1155	rowLabels.append(str(i))
1156	except KeyError:
1157	print '** WARNING - missing atom - restraint deleted **'
1158	bad.append(i)
1159	if len(bad):
1160	bad.reverse()
1161	for ibad in bad:
1162	del planeList[ibad]
1163	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1164	Planes = G2G.GSGrid(PlaneRestr)
1165	Planes.SetTable(planeTable, True)
1166	Planes.AutoSizeColumns(False)
1167	Planes.AutoSizeRows(False)
1168	for r in range(len(planeList)):
1169	for c in range(3):
1170	Planes.SetReadOnly(r,c,True)
1171	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1172	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1173	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1174	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1175	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1176	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1177	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1178	%(chisq,chisq/len(planeList))),0,wx.ALIGN_CENTER_VERTICAL)
1179	mainSizer.Add(Planes,0,)
1180	else:
1181	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1182
1183	PlaneRestr.SetSizer(mainSizer)
1184	Size = mainSizer.Fit(G2frame.dataFrame)
1185	Size[0] = 600
1186	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1187	PlaneRestr.SetSize(Size)
1188	PlaneRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1189	G2frame.dataFrame.setSizePosLeft(Size)
1190
1191	def UpdateChiralRestr(chiralRestData):
1192
1193	def OnCellChange(event):
1194	r,c = event.GetRow(),event.GetCol()
1195	try:
1196	new = float(volumeTable.GetValue(r,c))
1197	if new <= 0.:
1198	raise ValueError
1199	chiralRestData['Volumes'][r][c] = new
1200	except ValueError:
1201	pass
1202	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1203
1204	def OnDeleteRestraint(event):
1205	rows = GetSelectedRows(Volumes)
1206	if not rows:
1207	return
1208	rows.sort()
1209	rows.reverse()
1210	for row in rows:
1211	volumeList.remove(volumeList[row])
1212	UpdateChiralRestr(chiralRestData)
1213
1214	def OnChangeValue(event):
1215	rows = GetSelectedRows(Volumes)
1216	if not rows:
1217	return
1218	Volumes.ClearSelection()
1219	val = volumeList[rows[0]][2]
1220	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1221	if dlg.ShowModal() == wx.ID_OK:
1222	parm = dlg.GetValue()
1223	for r in rows:
1224	chiralRestData['Volumes'][r][2] = parm
1225	dlg.Destroy()
1226	UpdateChiralRestr(chiralRestData)
1227
1228	def OnChangeEsd(event):
1229	rows = GetSelectedRows(Volumes)
1230	if not rows:
1231	return
1232	Volumes.ClearSelection()
1233	val = volumeList[rows[0]][3]
1234	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1235	if dlg.ShowModal() == wx.ID_OK:
1236	parm = dlg.GetValue()
1237	for r in rows:
1238	chiralRestData['Volumes'][r][3] = parm
1239	dlg.Destroy()
1240	UpdateChiralRestr(chiralRestData)
1241
1242	#ChiralRestr.DestroyChildren()
1243	if ChiralRestr.GetSizer():
1244	ChiralRestr.GetSizer().Clear(True)
1245	mainSizer = wx.BoxSizer(wx.VERTICAL)
1246	mainSizer.Add((5,5),0)
1247	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,wx.ALIGN_CENTER_VERTICAL)
1248
1249	volumeList = chiralRestData['Volumes']
1250	if len(volumeList):
1251	table = []
1252	rowLabels = []
1253	bad = []
1254	chisq = 0.
1255	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1256	if 'macro' in General['Type']:
1257	colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig']
1258	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1259	try:
1260	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1261	name = ''
1262	for atom in atoms:
1263	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1264	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1265	calc = G2mth.getRestChiral(XYZ,Amat)
1266	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1267	table.append([name,calc,obs,esd,(obs-calc)/esd])
1268	rowLabels.append(str(i))
1269	except KeyError:
1270	print '** WARNING - missing atom - restraint deleted **'
1271	bad.append(i)
1272	else:
1273	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig']
1274	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1275	try:
1276	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1277	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1278	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1279	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1280	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1281	calc = G2mth.getRestChiral(XYZ,Amat)
1282	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1283	table.append([name,calc,obs,esd,(obs-calc)/esd])
1284	rowLabels.append(str(i))
1285	except KeyError:
1286	print '** WARNING - missing atom - restraint deleted **'
1287	bad.append(i)
1288	if len(bad):
1289	bad.reverse()
1290	for ibad in bad:
1291	del volumeList[ibad]
1292	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1293	Volumes = G2G.GSGrid(ChiralRestr)
1294	Volumes.SetTable(volumeTable, True)
1295	Volumes.AutoSizeColumns(False)
1296	for r in range(len(volumeList)):
1297	for c in [0,1,4]:
1298	Volumes.SetReadOnly(r,c,True)
1299	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1300	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1301	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1302	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1303	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1304	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1305	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1306	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1307	%(chisq,chisq/len(volumeList))),0,wx.ALIGN_CENTER_VERTICAL)
1308	mainSizer.Add(Volumes,0,)
1309	else:
1310	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1311
1312	ChiralRestr.SetSizer(mainSizer)
1313	Size = mainSizer.Fit(G2frame.dataFrame)
1314	Size[0] = 600
1315	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1316	ChiralRestr.SetSize(Size)
1317	ChiralRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1318	G2frame.dataFrame.setSizePosLeft(Size)
1319
1320	def UpdateTorsionRestr(torsionRestData):
1321
1322	def OnCellChange(event):
1323	r,c = event.GetRow(),event.GetCol()
1324	try:
1325	new = float(torsionTable.GetValue(r,c))
1326	if new <= 0. or new > 5.:
1327	raise ValueError
1328	torsionRestData['Torsions'][r][3] = new #only esd is editable
1329	except ValueError:
1330	pass
1331	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1332
1333	def OnDeleteRestraint(event):
1334	rows = GetSelectedRows(TorsionRestr.Torsions)
1335	if not rows:
1336	return
1337	rows.sort()
1338	rows.reverse()
1339	for row in rows:
1340	torsionList.remove(torsionList[row])
1341	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1342
1343	def OnChangeEsd(event):
1344	rows = GetSelectedRows(TorsionRestr.Torsions)
1345	if not rows:
1346	return
1347	TorsionRestr.Torsions.ClearSelection()
1348	val = torsionList[rows[0]][4]
1349	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1350	if dlg.ShowModal() == wx.ID_OK:
1351	parm = dlg.GetValue()
1352	for r in rows:
1353	torsionRestData['Torsions'][r][4] = parm
1354	dlg.Destroy()
1355	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1356
1357	#TorsionRestr.DestroyChildren()
1358	if TorsionRestr.GetSizer():
1359	TorsionRestr.GetSizer().Clear(True)
1360	mainSizer = wx.BoxSizer(wx.VERTICAL)
1361	mainSizer.Add((5,5),0)
1362	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL)
1363
1364	coeffDict = torsionRestData['Coeff']
1365	torsionList = torsionRestData['Torsions']
1366	if len(torsionList):
1367	table = []
1368	rowLabels = []
1369	bad = []
1370	chisq = 0.
1371	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1372	if 'macro' in General['Type']:
1373	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1374	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1375	try:
1376	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1377	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1378	for atom in atoms:
1379	name += ' '+atom[3]
1380	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1381	tor = G2mth.getRestTorsion(XYZ,Amat)
1382	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1383	chisq += torsionRestData['wtFactor'](restr/esd)*2
1384	table.append([name,cofName,tor,calc,restr,esd])
1385	rowLabels.append(str(i))
1386	except KeyError:
1387	print '** WARNING - missing atom - restraint deleted **'
1388	bad.append(i)
1389	if len(bad):
1390	bad.reverse()
1391	for ibad in bad:
1392	del torsionList[ibad]
1393	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1394	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1395	TorsionRestr.Torsions.SetTable(torsionTable, True)
1396	TorsionRestr.Torsions.AutoSizeColumns(False)
1397	for r in range(len(torsionList)):
1398	for c in range(5):
1399	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1400	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1401	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1402	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1403	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1404	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1405	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1406	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1407	%(chisq,chisq/len(torsionList))),0,wx.ALIGN_CENTER_VERTICAL)
1408	mainSizer.Add(TorsionRestr.Torsions,0,)
1409
1410	mainSizer.Add((5,5))
1411	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1412	table = []
1413	rowLabels = []
1414	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1415	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1416	for item in coeffDict:
1417	rowLabels.append(item)
1418	table.append(coeffDict[item])
1419	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1420	Coeff = G2G.GSGrid(TorsionRestr)
1421	Coeff.SetTable(coeffTable, True)
1422	Coeff.AutoSizeColumns(False)
1423	for r in range(len(coeffDict)):
1424	for c in range(9):
1425	Coeff.SetReadOnly(r,c,True)
1426	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1427	mainSizer.Add(Coeff,0,)
1428	else:
1429	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1430
1431	TorsionRestr.SetSizer(mainSizer)
1432	Size = mainSizer.Fit(G2frame.dataFrame)
1433	Size[0] = 600
1434	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1435	TorsionRestr.SetSize(Size)
1436	TorsionRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1437	G2frame.dataFrame.setSizePosLeft(Size)
1438
1439	def UpdateRamaRestr(ramaRestData):
1440
1441	def OnCellChange(event):
1442	r,c = event.GetRow(),event.GetCol()
1443	try:
1444	new = float(ramaTable.GetValue(r,c))
1445	if new <= 0. or new > 5.:
1446	raise ValueError
1447	ramaRestData['Ramas'][r][4] = new #only esd is editable
1448	except ValueError:
1449	pass
1450	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1451
1452	def OnDeleteRestraint(event):
1453	rows = GetSelectedRows(RamaRestr.Ramas)
1454	if not rows:
1455	return
1456	rows.sort()
1457	rows.reverse()
1458	for row in rows:
1459	ramaList.remove(ramaList[row])
1460	UpdateRamaRestr(ramaRestData)
1461
1462	def OnChangeEsd(event):
1463	rows = GetSelectedRows(RamaRestr.Ramas)
1464	if not rows:
1465	return
1466	RamaRestr.Ramas.ClearSelection()
1467	val = ramaList[rows[0]][4]
1468	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1469	if dlg.ShowModal() == wx.ID_OK:
1470	parm = dlg.GetValue()
1471	for r in rows:
1472	ramaRestData['Ramas'][r][4] = parm
1473	dlg.Destroy()
1474	UpdateRamaRestr(ramaRestData)
1475
1476	#RamaRestr.DestroyChildren()
1477	if RamaRestr.GetSizer():
1478	RamaRestr.GetSizer().Clear(True)
1479	mainSizer = wx.BoxSizer(wx.VERTICAL)
1480	mainSizer.Add((5,5),0)
1481	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL)
1482
1483	ramaList = ramaRestData['Ramas']
1484	coeffDict = ramaRestData['Coeff']
1485	if len(ramaList):
1486	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
1487	table = []
1488	rowLabels = []
1489	bad = []
1490	chisq = 0.
1491	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1492	if 'macro' in General['Type']:
1493	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1494	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1495	try:
1496	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1497	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1498	for atom in atoms:
1499	name += ' '+atom[3]
1500	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1501	phi,psi = G2mth.getRestRama(XYZ,Amat)
1502	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1503	chisq += ramaRestData['wtFactor'](restr/esd)*2
1504	table.append([name,cofName,phi,psi,calc,restr,esd])
1505	rowLabels.append(str(i))
1506	except KeyError:
1507	print '** WARNING - missing atom - restraint deleted **'
1508	bad.append(i)
1509	if len(bad):
1510	bad.reverse()
1511	for ibad in bad:
1512	del ramaList[ibad]
1513	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1514	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1515	RamaRestr.Ramas.SetTable(ramaTable, True)
1516	RamaRestr.Ramas.AutoSizeColumns(False)
1517	for r in range(len(ramaList)):
1518	for c in range(6):
1519	RamaRestr.Ramas.SetReadOnly(r,c,True)
1520	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1521	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1522	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1523	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1524	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1525	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1526	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1527	%(chisq,chisq/len(ramaList))),0,wx.ALIGN_CENTER_VERTICAL)
1528	mainSizer.Add(RamaRestr.Ramas,0,)
1529	else:
1530	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1531	mainSizer.Add((5,5))
1532	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1533	if len(coeffDict):
1534	table = []
1535	rowLabels = []
1536	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1537	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1538	for item in coeffDict:
1539	for i,term in enumerate(coeffDict[item]):
1540	rowLabels.append(item+' term:'+str(i))
1541	table.append(term)
1542	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1543	Coeff = G2G.GSGrid(RamaRestr)
1544	Coeff.SetTable(coeffTable, True)
1545	Coeff.AutoSizeColumns(False)
1546	for r in range(Coeff.GetNumberRows()):
1547	for c in range(6):
1548	Coeff.SetReadOnly(r,c,True)
1549	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1550	mainSizer.Add(Coeff,0,)
1551
1552	RamaRestr.SetSizer(mainSizer)
1553	Size = mainSizer.Fit(G2frame.dataFrame)
1554	Size[0] = 600
1555	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1556	RamaRestr.SetSize(Size)
1557	RamaRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1558	G2frame.dataFrame.setSizePosLeft(Size)
1559
1560	def UpdateChemcompRestr(chemcompRestData):
1561
1562	def OnCellChange(event):
1563	r,c = event.GetRow(),event.GetCol()
1564	rowLabl = ChemComps.GetRowLabelValue(r)
1565	row = int(rowLabl.split(':')[1])
1566	if 'Restr' in rowLabl:
1567	try:
1568	new = float(chemcompTable.GetValue(r,c))
1569	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1570	except ValueError:
1571	pass
1572	else:
1573	try:
1574	new = float(chemcompTable.GetValue(r,c))
1575	id = int(rowLabl.split(':')[2])
1576	chemcompRestData['Sites'][row][1][id] = new #only factor
1577	except ValueError:
1578	pass
1579	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1580
1581	def OnDeleteRestraint(event):
1582	#rows = GetSelectedRows()
1583	rows = ChemComps.GetSelectedRows()
1584	if not rows:
1585	return
1586	rowLabl = ChemComps.GetRowLabelValue(r)
1587	row = int(rowLabl.split(':')[1])
1588	if 'Restr' in rowLabl:
1589	del chemcompList[row]
1590	else:
1591	term = int(rowLabl.split(':')[2])
1592	del chemcompList[row][0][term]
1593	del chemcompList[row][1][term]
1594	UpdateChemcompRestr(chemcompRestData)
1595
1596	def OnChangeValue(event):
1597	rows = GetSelectedRows(ChemComps)
1598	if not rows:
1599	return
1600	ChemComps.ClearSelection()
1601	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1602	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1603	if dlg.ShowModal() == wx.ID_OK:
1604	parm = dlg.GetValue()
1605	for r in rows:
1606	rowLabl = ChemComps.GetRowLabelValue(r)
1607	if 'term' in rowLabl:
1608	items = rowLabl.split(':')
1609	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1610	dlg.Destroy()
1611	UpdateChemcompRestr(chemcompRestData)
1612
1613	#ChemCompRestr.DestroyChildren()
1614	if ChemCompRestr.GetSizer():
1615	ChemCompRestr.GetSizer().Clear(True)
1616	mainSizer = wx.BoxSizer(wx.VERTICAL)
1617	mainSizer.Add((5,5),0)
1618	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,wx.ALIGN_CENTER_VERTICAL)
1619	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1620	'NB: The chemical restraint sum is over the unit cell contents'),0,wx.ALIGN_CENTER_VERTICAL)
1621	mainSizer.Add((5,5),0)
1622
1623	chemcompList = chemcompRestData['Sites']
1624	if len(chemcompList):
1625	table = []
1626	rowLabels = []
1627	bad = []
1628	chisq = 0.
1629	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1630	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1631	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1632	try:
1633	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1634	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1635	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1636	mulfrac = mul*frac
1637	calcs = mulfracfactors
1638	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1639	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1640	table.append([atom,mf,fr,clc,'',''])
1641	rowLabels.append('term:'+str(i)+':'+str(iatm))
1642	table.append(['Sum','','',np.sum(calcs),obs,esd])
1643	rowLabels.append('Restr:'+str(i))
1644	except KeyError:
1645	print '** WARNING - missing atom - restraint deleted **'
1646	bad.append(i)
1647	if len(bad):
1648	bad.reverse()
1649	for ibad in bad:
1650	del chemcompList[ibad]
1651	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1652	ChemComps = G2G.GSGrid(ChemCompRestr)
1653	ChemComps.SetTable(chemcompTable, True)
1654	ChemComps.AutoSizeColumns(False)
1655	for r in range(chemcompTable.GetNumberRows()):
1656	for c in range(2):
1657	ChemComps.SetReadOnly(r,c,True)
1658	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1659	if 'Restr' in ChemComps.GetRowLabelValue(r):
1660	for c in range(4):
1661	ChemComps.SetReadOnly(r,c,True)
1662	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1663	for c in [1,2]:
1664	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1665	else:
1666	for c in [3,4,5]:
1667	ChemComps.SetReadOnly(r,c,True)
1668	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1669	for c in [4,5]:
1670	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1671
1672	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1673	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1674	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1675	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1676	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1677	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1678	%(chisq,chisq/len(chemcompList))),0,wx.ALIGN_CENTER_VERTICAL)
1679	mainSizer.Add(ChemComps,0,)
1680	else:
1681	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1682
1683	ChemCompRestr.SetSizer(mainSizer)
1684	Size = mainSizer.Fit(G2frame.dataFrame)
1685	Size[0] = 600
1686	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1687	ChemCompRestr.SetSize(Size)
1688	ChemCompRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1689	G2frame.dataFrame.setSizePosLeft(Size)
1690
1691
1692	def UpdateTextureRestr(textureRestData):
1693
1694	def OnDeleteRestraint(event):
1695	rows = GetSelectedRows(Textures)
1696	if not rows:
1697	return
1698	rows.sort()
1699	rows.reverse()
1700	for row in rows:
1701	textureList.remove(textureList[row])
1702	wx.CallAfter(UpdateTextureRestr,textureRestData)
1703
1704	def OnCellChange(event):
1705	r,c = event.GetRow(),event.GetCol()
1706	try:
1707	if c == 1: #grid size
1708	new = int(textureTable.GetValue(r,c))
1709	if new < 6 or new > 24:
1710	raise ValueError
1711	elif c in [2,4]: #esds
1712	new = float(textureTable.GetValue(r,c))
1713	if new < -1. or new > 2.:
1714	raise ValueError
1715	else:
1716	new = textureTable.GetValue(r,c)
1717	textureRestData['HKLs'][r][c] = new
1718	except ValueError:
1719	pass
1720	wx.CallAfter(UpdateTextureRestr,textureRestData)
1721
1722	#TextureRestr.DestroyChildren()
1723	if TextureRestr.GetSizer():
1724	TextureRestr.GetSizer().Clear(True)
1725	mainSizer = wx.BoxSizer(wx.VERTICAL)
1726	mainSizer.Add((5,5),0)
1727	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,wx.ALIGN_CENTER_VERTICAL)
1728	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1729	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1730	' "unit esd" gives a bias toward a flatter polefigure'),0,wx.ALIGN_CENTER_VERTICAL)
1731	mainSizer.Add((5,5),0)
1732
1733	textureList = textureRestData['HKLs']
1734	if len(textureList):
1735	table = []
1736	rowLabels = []
1737	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1738	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1739	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1740	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1741	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1742	rowLabels.append(str(i))
1743	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1744	Textures = G2G.GSGrid(TextureRestr)
1745	Textures.SetTable(textureTable, True)
1746	Textures.AutoSizeColumns(False)
1747	for r in range(len(textureList)):
1748	Textures.SetReadOnly(r,0,True)
1749	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1750	if not textureTable.GetValue(r,3):
1751	Textures.SetReadOnly(r,4,True)
1752	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1753	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1754	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1755	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1756	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1757	mainSizer.Add(Textures,0,)
1758	else:
1759	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1760	TextureRestr.SetSizer(mainSizer)
1761	Size = mainSizer.Fit(G2frame.dataFrame)
1762	Size[0] = 600
1763	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1764	TextureRestr.SetSize(Size)
1765	TextureRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1766	G2frame.dataFrame.setSizePosLeft(Size)
1767
1768	def OnPageChanged(event):
1769	#print 'OnPageChanged'
1770	page = event.GetSelection()
1771	text = G2frame.dataDisplay.GetPageText(page)
1772	G2frame.dataFrame.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change value')
1773	if text == 'Bond':
1774	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1775	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1776	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1777	bondRestData = restrData['Bond']
1778	UpdateBondRestr(bondRestData)
1779	elif text == 'Angle':
1780	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1781	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1782	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1783	angleRestData = restrData['Angle']
1784	UpdateAngleRestr(angleRestData)
1785	elif text == 'Plane':
1786	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1787	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1788	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1789	planeRestData = restrData['Plane']
1790	UpdatePlaneRestr(planeRestData)
1791	elif text == 'Chiral':
1792	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1793	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1794	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1795	chiralRestData = restrData['Chiral']
1796	UpdateChiralRestr(chiralRestData)
1797	elif text == 'Torsion':
1798	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1799	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1800	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1801	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1802	torsionRestData = restrData['Torsion']
1803	UpdateTorsionRestr(torsionRestData)
1804	elif text == 'Ramachandran':
1805	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1806	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1807	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1808	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1809	ramaRestData = restrData['Rama']
1810	UpdateRamaRestr(ramaRestData)
1811	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1812	elif text == 'Chem. comp.':
1813	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1814	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1815	G2frame.dataFrame.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change factor')
1816	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1817	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTCHANGEESD,False)
1818	chemcompRestData = restrData['ChemComp']
1819	UpdateChemcompRestr(chemcompRestData)
1820	elif text == 'Texture':
1821	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1822	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1823	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1824	textureRestData = restrData['Texture']
1825	UpdateTextureRestr(textureRestData)
1826
1827	event.Skip()
1828
1829	def RaisePage(event):
1830	'Respond to a "select tab" menu button'
1831	# class PseudoEvent(object):
1832	# def __init__(self,page): self.page = page
1833	# def Skip(self): pass
1834	# def GetSelection(self): return self.page
1835	try:
1836	i = tabIndex.get(event.GetId())
1837	G2frame.dataDisplay.SetSelection(i)
1838	#OnPageChanged(PseudoEvent(i))
1839	except ValueError:
1840	print('Unexpected event in RaisePage')
1841
1842	if G2frame.dataDisplay:
1843	G2frame.dataDisplay.Destroy()
1844
1845	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1846	G2frame.dataFrame.SetLabel('restraints for '+phaseName)
1847
1848	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,False)
1849	if len(Phases) > 1:
1850	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,True)
1851	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2gd.wxID_RESTSELPHASE)
1852	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2gd.wxID_RESTRAINTADD)
1853	if 'macro' in phasedata['General']['Type']:
1854	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTADD,True)
1855	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2gd.wxID_AARESTRAINTADD)
1856	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2gd.wxID_AARESTRAINTPLOT)
1857	G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
1858
1859	# clear menu and menu pointers
1860	tabIndex.clear()
1861	tabcount = -1
1862	for i in G2frame.dataFrame.RestraintTab.GetMenuItems():
1863	G2frame.dataFrame.RestraintTab.DestroyItem(i)
1864
1865	txt = 'Bond'
1866	BondRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1867	G2frame.dataDisplay.AddPage(BondRestr,txt)
1868	item = G2frame.dataFrame.RestraintTab.Append(
1869	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1870	help='Select restraint editing tab')
1871	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1872	tabcount += 1
1873	tabIndex[item.GetId()] = tabcount
1874
1875	txt = 'Angle'
1876	AngleRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1877	G2frame.dataDisplay.AddPage(AngleRestr,txt)
1878	item = G2frame.dataFrame.RestraintTab.Append(
1879	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1880	help='Select restraint editing tab')
1881	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1882	tabcount += 1
1883	tabIndex[item.GetId()] = tabcount
1884
1885	txt = 'Plane'
1886	PlaneRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1887	G2frame.dataDisplay.AddPage(PlaneRestr,txt)
1888	item = G2frame.dataFrame.RestraintTab.Append(
1889	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1890	help='Select restraint editing tab')
1891	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1892	tabcount += 1
1893	tabIndex[item.GetId()] = tabcount
1894
1895	txt = 'Chiral'
1896	ChiralRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1897	G2frame.dataDisplay.AddPage(ChiralRestr,txt)
1898	item = G2frame.dataFrame.RestraintTab.Append(
1899	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1900	help='Select restraint editing tab')
1901	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1902	tabcount += 1
1903	tabIndex[item.GetId()] = tabcount
1904
1905	if 'macro' in General['Type']:
1906	txt = 'Torsion'
1907	TorsionRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1908	G2frame.dataDisplay.AddPage(TorsionRestr,txt)
1909	item = G2frame.dataFrame.RestraintTab.Append(
1910	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1911	help='Select restraint editing tab')
1912	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1913	tabcount += 1
1914	tabIndex[item.GetId()] = tabcount
1915
1916	txt = 'Ramachandran'
1917	RamaRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1918	G2frame.dataDisplay.AddPage(RamaRestr,txt)
1919	item = G2frame.dataFrame.RestraintTab.Append(
1920	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1921	help='Select restraint editing tab')
1922	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1923	tabcount += 1
1924	tabIndex[item.GetId()] = tabcount
1925
1926	txt = 'Chem. comp.'
1927	ChemCompRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1928	G2frame.dataDisplay.AddPage(ChemCompRestr,txt)
1929	item = G2frame.dataFrame.RestraintTab.Append(
1930	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1931	help='Select restraint editing tab')
1932	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1933	tabcount += 1
1934	tabIndex[item.GetId()] = tabcount
1935
1936	if General['SH Texture']['Order']:
1937	txt = 'Texture'
1938	TextureRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1939	G2frame.dataDisplay.AddPage(TextureRestr,txt)
1940	item = G2frame.dataFrame.RestraintTab.Append(
1941	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1942	help='Select restraint editing tab')
1943	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1944	tabcount += 1
1945	tabIndex[item.GetId()] = tabcount
1946
1947	UpdateBondRestr(restrData['Bond'])
1948
1949	G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)

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