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source: trunk/GSASIIrestrGUI.py @ 1486

Last change on this file since 1486 was 1214, checked in by toby, 11 years ago
fix use of RB vars in G2VarObj, etc.; Add select tab to restraints
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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2014-02-03 22:31:54 +0000 (Mon, 03 Feb 2014) $
5	# $Author: toby $
6	# $Revision: 1214 $
7	# $URL: trunk/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 1214 2014-02-03 22:31:54Z toby $
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 time
20	import numpy as np
21	import numpy.ma as ma
22	import os.path
23	import GSASIIpath
24	GSASIIpath.SetVersionNumber("$Revision: 1214 $")
25	import GSASIImath as G2mth
26	import GSASIIlattice as G2lat
27	import GSASIIspc as G2spc
28	import GSASIIgrid as G2gd
29	import GSASIIplot as G2plt
30	import GSASIIdata as G2data
31
32	VERY_LIGHT_GREY = wx.Colour(235,235,235)
33
34	################################################################################
35	##### Restraints
36	################################################################################
37
38	def UpdateRestraints(G2frame,data,Phases,phaseName):
39	'''Respond to selection of the Restraints item on the
40	data tree
41	'''
42	if not Phases:
43	print 'There are no phases to form restraints'
44	return
45	if not len(Phases):
46	print 'There are no phases to form restraints'
47	return
48	phasedata = Phases[phaseName]
49	tabIndex = {}
50	if phaseName not in data:
51	data[phaseName] = {}
52	restrData = data[phaseName]
53	if 'Bond' not in restrData:
54	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
55	if 'Angle' not in restrData:
56	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
57	if 'Plane' not in restrData:
58	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
59	if 'Chiral' not in restrData:
60	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
61	if 'Torsion' not in restrData:
62	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
63	if 'Rama' not in restrData:
64	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
65	if 'Texture' not in restrData:
66	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
67	if 'ChemComp' not in restrData:
68	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
69	General = phasedata['General']
70	Cell = General['Cell'][1:7] #skip flag & volume
71	Amat,Bmat = G2lat.cell2AB(Cell)
72	SGData = General['SGData']
73	cx,ct,cs = General['AtomPtrs'][:3]
74	Atoms = phasedata['Atoms']
75	AtLookUp = G2mth.FillAtomLookUp(Atoms)
76	if 'macro' in General['Type']:
77	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3] for atom in Atoms]
78	Ids = []
79	Coords = []
80	Types = []
81	else:
82	Names = ['all '+ name for name in General['AtomTypes']]
83	iBeg = len(Names)
84	Types = [name for name in General['AtomTypes']]
85	Coords = [ [] for type in Types]
86	Ids = [ 0 for type in Types]
87	Names += [atom[ct-1] for atom in Atoms]
88	Types += [atom[ct] for atom in Atoms]
89	Coords += [atom[cx:cx+3] for atom in Atoms]
90	Ids += [atom[-1] for atom in Atoms]
91	rama = G2data.ramachandranDist['All']
92	ramaName = 'All'
93
94	def OnSelectPhase(event):
95	dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',Phases.keys())
96	try:
97	if dlg.ShowModal() == wx.ID_OK:
98	phaseName = Phases.keys()[dlg.GetSelection()]
99	UpdateRestraints(G2frame,data,Phases,phaseName)
100	finally:
101	dlg.Destroy()
102
103	def getMacroFile(macName):
104	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
105	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
106	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
107	style=wx.OPEN \| wx.CHANGE_DIR)
108	try:
109	if dlg.ShowModal() == wx.ID_OK:
110	macfile = dlg.GetPath()
111	macro = open(macfile,'Ur')
112	head = macro.readline()
113	if macName not in head:
114	print head
115	print '** ERROR - wrong restraint macro file selected, try again **'
116	macro = []
117	else: # cancel was pressed
118	macxro = []
119	finally:
120	dlg.Destroy()
121	return macro #advanced past 1st line
122
123	def OnPlotAARestraint(event):
124	page = G2frame.dataDisplay.GetSelection()
125	if 'Torsion' in G2frame.dataDisplay.GetPageText(page):
126	torNames = []
127	torNames += restrData['Torsion']['Coeff'].keys()
128	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
129	try:
130	if dlg.ShowModal() == wx.ID_OK:
131	torName = torNames[dlg.GetSelection()]
132	torsion = G2data.torsionDist[torName]
133	torCoeff = restrData['Torsion']['Coeff'][torName]
134	torList = restrData['Torsion']['Torsions']
135	Names = []
136	Angles = []
137	for i,[indx,ops,cofName,esd] in enumerate(torList):
138	if cofName == torName:
139	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
140	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
141	for atom in atoms:
142	name += ' '+atom[3]
143	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
144	angle = G2mth.getRestTorsion(XYZ,Amat)
145	Angles.append(angle)
146	Names.append(name)
147	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
148	finally:
149	dlg.Destroy()
150
151	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
152	ramaNames = ['All',]
153	ramaNames += restrData['Rama']['Coeff'].keys()
154	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
155	try:
156	if dlg.ShowModal() == wx.ID_OK:
157	ramaName = ramaNames[dlg.GetSelection()]
158	rama = G2data.ramachandranDist[ramaName]
159	ramaCoeff = []
160	if ramaName != 'All':
161	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
162	ramaList = restrData['Rama']['Ramas']
163	Names = []
164	PhiPsi = []
165	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
166	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
167	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
168	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
169	for atom in atoms:
170	name += ' '+atom[3]
171	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
172	phi,psi = G2mth.getRestRama(XYZ,Amat)
173	PhiPsi.append([phi,psi])
174	Names.append(name)
175	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
176	finally:
177	dlg.Destroy()
178
179	def OnAddRestraint(event):
180	page = G2frame.dataDisplay.GetSelection()
181	if 'Bond' in G2frame.dataDisplay.GetPageText(page):
182	AddBondRestraint(restrData['Bond'])
183	elif 'Angle' in G2frame.dataDisplay.GetPageText(page):
184	AddAngleRestraint(restrData['Angle'])
185	elif 'Plane' in G2frame.dataDisplay.GetPageText(page):
186	AddPlaneRestraint(restrData['Plane'])
187	elif 'Chem' in G2frame.dataDisplay.GetPageText(page):
188	AddChemCompRestraint(restrData['ChemComp'])
189	elif 'Texture' in G2frame.dataDisplay.GetPageText(page):
190	AddTextureRestraint(restrData['Texture'])
191
192	def OnAddAARestraint(event):
193	page = G2frame.dataDisplay.GetSelection()
194	if 'Bond' in G2frame.dataDisplay.GetPageText(page):
195	AddAABondRestraint(restrData['Bond'])
196	elif 'Angle' in G2frame.dataDisplay.GetPageText(page):
197	AddAAAngleRestraint(restrData['Angle'])
198	elif 'Plane' in G2frame.dataDisplay.GetPageText(page):
199	AddAAPlaneRestraint(restrData['Plane'])
200	elif 'Chiral' in G2frame.dataDisplay.GetPageText(page):
201	AddAAChiralRestraint(restrData['Chiral'])
202	elif 'Torsion' in G2frame.dataDisplay.GetPageText(page):
203	AddAATorsionRestraint(restrData['Torsion'])
204	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
205	AddAARamaRestraint(restrData['Rama'])
206
207	def AddBondRestraint(bondRestData):
208	Lists = {'origin':[],'target':[]}
209	for listName in ['origin','target']:
210	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
211	'Select bond restraint '+listName+' atoms',Names)
212	if dlg.ShowModal() == wx.ID_OK:
213	sel = dlg.GetSelections()
214	for x in sel:
215	if 'all' in Names[x]:
216	allType = Types[x]
217	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
218	if Type == allType and 'all' not in name:
219	Lists[listName].append([id,Type,coords])
220	else:
221	Lists[listName].append([Ids[x],Types[x],Coords[x],])
222	else:
223	break
224	if len(Lists['origin']) and len(Lists['target']):
225	bond = 1.54
226	dlg = G2gd.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
227	if dlg.ShowModal() == wx.ID_OK:
228	bond = dlg.GetValue()
229	dlg.Destroy()
230	Factor = bondRestData['Range']
231	indices = (-1,0,1)
232	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
233	origAtoms = Lists['origin']
234	targAtoms = Lists['target']
235	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
236	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
237	try:
238	Norig = 0
239	for Oid,Otype,Ocoord in origAtoms:
240	Norig += 1
241	dlg.Update(Norig)
242	for Tid,Ttype,Tcoord in targAtoms:
243	if 'macro' in General['Type']:
244	result = [[Tcoord,1,[0,0,0]],]
245	else:
246	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
247	for Txyz,Top,Tunit in result:
248	Dx = (Txyz-np.array(Ocoord))+Units
249	dx = np.inner(Amat,Dx)
250	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
251	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
252	if np.any(IndB):
253	for indb in IndB:
254	for i in range(len(indb)):
255	unit = Units[indb][i]+Tunit
256	if np.any(unit):
257	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
258	else:
259	Topstr = str(Top)
260	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
261	if newBond not in bondRestData['Bonds']:
262	bondRestData['Bonds'].append(newBond)
263	finally:
264	dlg.Destroy()
265	UpdateBondRestr(bondRestData)
266
267	def AddAABondRestraint(bondRestData):
268	Radii = dict(zip(General['AtomTypes'],General['BondRadii']))
269	macro = getMacroFile('bond')
270	if not macro:
271	return
272	macStr = macro.readline()
273	atoms = zip(Names,Coords,Ids)
274
275	Factor = bondRestData['Range']
276	while macStr:
277	items = macStr.split()
278	if 'F' in items[0]:
279	restrData['Bond']['wtFactor'] = float(items[1])
280	elif 'S' in items[0]:
281	oIds = []
282	oCoords = []
283	tIds = []
284	tCoords = []
285	res = items[1]
286	dist = float(items[2])
287	esd = float(items[3])
288	oAtm,tAtm = items[4:6]
289	for Name,coords,Id in atoms:
290	names = Name.split()
291	if res == '*' or res in names[0]:
292	if oAtm == names[2]:
293	oIds.append(Id)
294	oCoords.append(np.array(coords))
295	if tAtm == names[2]:
296	tIds.append(Id)
297	tCoords.append(np.array(coords))
298	for i,[oId,oCoord] in enumerate(zip(oIds,oCoords)):
299	for tId,tCoord in zip(tIds,tCoords)[i:]:
300	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
301	if dist/Factor < obsd < dist*Factor:
302	newBond = [[oId,tId],['1','1'],dist,esd]
303	if newBond not in bondRestData['Bonds']:
304	bondRestData['Bonds'].append(newBond)
305	macStr = macro.readline()
306	macro.close()
307	UpdateBondRestr(bondRestData)
308
309	def AddAngleRestraint(angleRestData):
310	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
311	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
312	for listName in ['A-atom','B-atom']:
313	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
314	'Select angle restraint '+listName,Names)
315	if dlg.ShowModal() == wx.ID_OK:
316	sel = dlg.GetSelections()
317	for x in sel:
318	if 'all' in Names[x]:
319	allType = Types[x]
320	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
321	if Type == allType and 'all' not in name:
322	if 'A' in listName:
323	Lists[listName].append(Type)
324	else:
325	Lists[listName].append([id,Type,coords])
326	else:
327	if 'A' in listName:
328	Lists[listName].append(Types[x])
329	else:
330	Lists[listName].append([Ids[x],Types[x],Coords[x],])
331	else:
332	break
333	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
334	if len(Lists['B-atom']):
335	value = 109.54
336	dlg = G2gd.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
337	if dlg.ShowModal() == wx.ID_OK:
338	value = dlg.GetValue()
339	dlg.Destroy()
340
341	Factor = angleRestData['Range']
342	indices = (-1,0,1)
343	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
344	VectA = []
345	for Oid,Otype,Ocoord in Lists['B-atom']:
346	IndBlist = []
347	VectB = []
348	for Tid,Ttype,Tcoord in targAtoms:
349	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
350	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
351	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
352	for Txyz,Top,Tunit in result:
353	Dx = (Txyz-Ocoord)+Units
354	dx = np.inner(Amat,Dx)
355	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
356	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
357	if np.any(IndB):
358	for indb in IndB:
359	for i in range(len(indb)):
360	if str(dx.T[indb][i]) not in IndBlist:
361	IndBlist.append(str(dx.T[indb][i]))
362	unit = Units[indb][i]+Tunit
363	if np.any(unit):
364	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
365	else:
366	Topstr = str(Top)
367	Dist = ma.getdata(dist[indb])[i]
368	if (Dist-AsumR) <= 0.:
369	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
370	VectA.append(VectB)
371	for Vects in VectA:
372	for i,vecta in enumerate(Vects):
373	for vectb in Vects[:i]:
374	if vecta[3] in Lists['A-atom']:
375	ids = [vecta[4],vecta[0],vectb[4]]
376	ops = [vecta[5],vecta[1],vectb[5]]
377	XYZ = np.array([vecta[6],vecta[2],vectb[6]])
378	angle = [ids,ops,value,1.0]
379	if angle not in angleRestData['Angles']:
380	angleRestData['Angles'].append(angle)
381	UpdateAngleRestr(angleRestData)
382
383	def AddAAAngleRestraint(angleRestData):
384	macro = getMacroFile('angle')
385	if not macro:
386	return
387	atoms = zip(Names,Ids)
388	macStr = macro.readline()
389	while macStr:
390	items = macStr.split()
391	if 'F' in items[0]:
392	restrData['Angle']['wtFactor'] = float(items[1])
393	elif 'S' in items[0]:
394	res = items[1]
395	value = float(items[2])
396	esd = float(items[3])
397	Atms = items[4:7]
398	pAtms = ['','','']
399	for i,atm in enumerate(Atms):
400	if '+' in atm:
401	pAtms[i] = atm.strip('+')
402	ids = np.array([0,0,0])
403	rNum = -1
404	for name,id in atoms:
405	names = name.split()
406	tNum = int(names[0].split(':')[0])
407	if res in names[0]:
408	try:
409	ipos = Atms.index(names[2])
410	ids[ipos] = id
411	except ValueError:
412	continue
413	elif res == '*':
414	try:
415	ipos = Atms.index(names[2])
416	if not np.all(ids):
417	rNum = int(names[0].split(':')[0])
418	ids[ipos] = id
419	except ValueError:
420	try:
421	if tNum == rNum+1:
422	ipos = pAtms.index(names[2])
423	ids[ipos] = id
424	except ValueError:
425	continue
426	if np.all(ids):
427	angle = [list(ids),['1','1','1'],value,esd]
428	if angle not in angleRestData['Angles']:
429	angleRestData['Angles'].append(angle)
430	ids = np.array([0,0,0])
431	macStr = macro.readline()
432	macro.close()
433	UpdateAngleRestr(angleRestData)
434
435	def AddPlaneRestraint(restrData):
436	ids = []
437	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
438	'Select 4+ atoms',Names[iBeg:])
439	if dlg.ShowModal() == wx.ID_OK:
440	sel = dlg.GetSelections()
441	if len(sel) > 3:
442	for x in sel:
443	ids.append(Ids[x+iBeg])
444	ops = ['1' for i in range(len(sel))]
445	plane = [ids,ops,0.0,0.01]
446	if plane not in restrData['Planes']:
447	restrData['Planes'].append(plane)
448	else:
449	print '** ERROR - not enough atoms for a plane restraint - try again **'
450	UpdatePlaneRestr(restrData)
451
452	def AddAAPlaneRestraint(planeRestData):
453	macro = getMacroFile('plane')
454	if not macro:
455	return
456	atoms = zip(Names,Ids)
457	macStr = macro.readline()
458	while macStr:
459	items = macStr.split()
460	if 'F' in items[0]:
461	restrData['Plane']['wtFactor'] = float(items[1])
462	elif 'S' in items[0]:
463	res = items[1]
464	esd = float(items[2])
465	Atms = items[3:]
466	pAtms = ['' for i in Atms]
467	for i,atm in enumerate(Atms):
468	if '+' in atm:
469	pAtms[i] = atm.strip('+')
470	rNum = -1
471	ids = np.zeros(len(Atms))
472	ops = ['1' for i in range(len(Atms))]
473	for name,id in atoms:
474	names = name.split()
475	tNum = int(names[0].split(':')[0])
476	if res in names[0]:
477	try:
478	ipos = Atms.index(names[2])
479	ids[ipos] = id
480	except ValueError:
481	continue
482	elif res == '*':
483	try:
484	ipos = Atms.index(names[2])
485	if not np.all(ids):
486	rNum = int(names[0].split(':')[0])
487	ids[ipos] = id
488	except ValueError:
489	try:
490	if tNum == rNum+1:
491	ipos = pAtms.index(names[2])
492	ids[ipos] = id
493	except ValueError:
494	continue
495	if np.all(ids):
496	plane = [list(ids),ops,0.0,esd]
497	if plane not in planeRestData['Planes']:
498	planeRestData['Planes'].append(plane)
499	ids = np.zeros(len(Atms))
500	macStr = macro.readline()
501	macro.close()
502	UpdatePlaneRestr(planeRestData)
503
504	def AddAAChiralRestraint(chiralRestData):
505	macro = getMacroFile('chiral')
506	if not macro:
507	return
508	atoms = zip(Names,Ids)
509	macStr = macro.readline()
510	while macStr:
511	items = macStr.split()
512	if 'F' in items[0]:
513	restrData['Chiral']['wtFactor'] = float(items[1])
514	elif 'S' in items[0]:
515	res = items[1]
516	value = float(items[2])
517	esd = float(items[3])
518	Atms = items[4:8]
519	ids = np.array([0,0,0,0])
520	for name,id in atoms:
521	names = name.split()
522	if res in names[0]:
523	try:
524	ipos = Atms.index(names[2])
525	ids[ipos] = id
526	except ValueError:
527	pass
528	if np.all(ids):
529	chiral = [list(ids),['1','1','1','1'],value,esd]
530	if chiral not in chiralRestData['Volumes']:
531	chiralRestData['Volumes'].append(chiral)
532	ids = np.array([0,0,0,0])
533	macStr = macro.readline()
534	macro.close()
535	UpdateChiralRestr(chiralRestData)
536
537	def makeChains(Names,Ids):
538	Chains = {}
539	chain = ''
540	atoms = zip(Names,Ids)
541	for name,id in atoms:
542	items = name.split()
543	rnum,res = items[0].split(':')
544	if items[1] not in Chains:
545	Residues = {}
546	Chains[items[1]] = Residues
547	if int(rnum) not in Residues:
548	Residues[int(rnum)] = []
549	Residues[int(rnum)].append([res,items[2],id])
550	return Chains
551
552	def AddAATorsionRestraint(torsionRestData):
553	macro = getMacroFile('torsion')
554	if not macro:
555	return
556	Chains = makeChains(Names,Ids)
557	macStr = macro.readline()[:-1]
558	while macStr:
559	items = macStr.split()
560	if 'F' in items[0]:
561	restrData['Torsion']['wtFactor'] = float(items[1])
562	elif 'A' in items[0]:
563	name = items[10]
564	coeff = np.zeros(9)
565	for i,item in enumerate(items[1:10]):
566	coeff[i] = float(item)
567	torsionRestData['Coeff'][name] = coeff
568	elif 'S' in items[0]:
569	Name = items[1]
570	Res = items[2]
571	Esd = float(items[3])
572	Atms = items[4:8]
573	pAtms = ['','','','']
574	for i,atm in enumerate(Atms):
575	if '+' in atm:
576	pAtms[i] = atm.strip('+')
577	ids = np.array([0,0,0,0])
578	chains = Chains.keys()
579	chains.sort()
580	for chain in chains:
581	residues = Chains[chain].keys()
582	residues.sort()
583	for residue in residues:
584	if residue == residues[-1] and Res == '*':
585	continue
586	if Res != '*':
587	for res,name,id in Chains[chain][residue]:
588	if Res == res:
589	try:
590	ipos = Atms.index(name)
591	ids[ipos] = id
592	except ValueError:
593	continue
594	else:
595	try:
596	for res,name,id in Chains[chain][residue]:
597	try:
598	ipos = Atms.index(name)
599	ids[ipos] = id
600	except ValueError:
601	continue
602	for res,name,id in Chains[chain][residue+1]:
603	try:
604	ipos = pAtms.index(name)
605	ids[ipos] = id
606	except ValueError:
607	continue
608	except KeyError:
609	continue
610	if np.all(ids):
611	torsion = [list(ids),['1','1','1','1'],Name,Esd]
612	if torsion not in torsionRestData['Torsions']:
613	torsionRestData['Torsions'].append(torsion)
614	ids = np.array([0,0,0,0])
615	macStr = macro.readline()
616	macro.close()
617	UpdateTorsionRestr(torsionRestData)
618
619	def AddAARamaRestraint(ramaRestData):
620	macro = getMacroFile('Ramachandran')
621	if not macro:
622	return
623	Chains = makeChains(Names,Ids)
624	macStr = macro.readline()
625	while macStr:
626	items = macStr.split()
627	if 'F' in items[0]:
628	restrData['Rama']['wtFactor'] = float(items[1])
629	elif 'A' in items[0]:
630	nTerms = int(items[1])
631	name = items[2]
632	coeff = np.zeros((nTerms,6))
633	for i in range(nTerms):
634	macStr = macro.readline()
635	items = macStr.split()
636	for j,val in enumerate(items):
637	coeff[i][j] = float(val)
638	ramaRestData['Coeff'][name] = coeff
639	elif 'S' in items[0]:
640	Name = items[1]
641	Res = items[2]
642	Esd = float(items[3])
643	Atms = items[4:9]
644	mAtms = ['','','','','']
645	pAtms = ['','','','','']
646	for i,atm in enumerate(Atms):
647	if '+' in atm:
648	pAtms[i] = atm.strip('+')
649	elif '-' in atm:
650	mAtms[i] = atm.strip('-')
651	ids = np.array([0,0,0,0,0])
652	chains = Chains.keys()
653	chains.sort()
654	for chain in chains:
655	residues = Chains[chain].keys()
656	residues.sort()
657	if not (any(mAtms) or any(pAtms)):
658	for residue in residues:
659	for res,name,id in Chains[chain][residue]:
660	if Res == res:
661	try:
662	ipos = Atms.index(name)
663	ids[ipos] = id
664	except ValueError:
665	continue
666	if np.all(ids):
667	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
668	if rama not in ramaRestData['Ramas']:
669	ramaRestData['Ramas'].append(rama)
670	ids = np.array([0,0,0,0,0])
671	else:
672	for residue in residues[1:-1]:
673	try:
674	for res,name,id in Chains[chain][residue-1]:
675	try:
676	ipos = mAtms.index(name)
677	ids[ipos] = id
678	except ValueError:
679	continue
680	for res,name,id in Chains[chain][residue+1]:
681	try:
682	ipos = pAtms.index(name)
683	ids[ipos] = id
684	except ValueError:
685	continue
686	for res,name,id in Chains[chain][residue]:
687	if Res == res:
688	try:
689	ipos = Atms.index(name)
690	ids[ipos] = id
691	except ValueError:
692	continue
693	if np.all(ids):
694	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
695	if rama not in ramaRestData['Ramas']:
696	ramaRestData['Ramas'].append(rama)
697	ids = np.array([0,0,0,0,0])
698	except KeyError:
699	continue
700	macStr = macro.readline()
701	macro.close()
702	UpdateRamaRestr(ramaRestData)
703
704	def AddChemCompRestraint(chemcompRestData):
705	ids = []
706	factors = []
707	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
708	'Select atoms',Names)
709	if dlg.ShowModal() == wx.ID_OK:
710	sel = dlg.GetSelections()
711	for x in sel:
712	if 'all' in Names[x]:
713	allType = Types[x]
714	for name,Type,id in zip(Names,Types,Ids):
715	if Type == allType and 'all' not in name:
716	ids.append(id)
717	factors.append(1.0)
718	else:
719	ids.append(Ids[x])
720	factors.append(1.0)
721	dlg.Destroy()
722	if len(ids) > 2:
723	value = 1.0
724	dlg = G2gd.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
725	if dlg.ShowModal() == wx.ID_OK:
726	value = dlg.GetValue()
727	comp = [ids,factors,value,0.01]
728	if comp not in chemcompRestData['Sites']:
729	chemcompRestData['Sites'].append(comp)
730	UpdateChemcompRestr(chemcompRestData)
731	else:
732	print '** ERROR - not enough atoms for a composition restraint - try again **'
733
734	def AddTextureRestraint(textureRestData):
735	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
736	if dlg.ShowModal() == wx.ID_OK:
737	text = dlg.GetValue()
738	vals = text.split()
739	try:
740	hkl = [int(vals[i]) for i in range(3)]
741	texture = [hkl,24,0.01,False,1.0]
742	if texture not in textureRestData['HKLs']:
743	textureRestData['HKLs'].append(texture)
744	UpdateTextureRestr(textureRestData)
745	except (ValueError,IndexError):
746	print '** ERROR - bad input of h k l - try again **'
747	dlg.Destroy()
748
749	def WtBox(wind,restData):
750	if 'Range' not in restData: restData['Range'] = 1.1 #patch
751
752	def OnWtFactor(event):
753	try:
754	value = float(wtfactor.GetValue())
755	except ValueError:
756	value = 1.0
757	restData['wtFactor'] = value
758	wtfactor.SetValue('%.2f'%(value))
759
760	def OnRange(event):
761	try:
762	value = float(sRange.GetValue())
763	except ValueError:
764	value = 1.0
765	restData['Range'] = value
766	sRange.SetValue('%.2f'%(value))
767
768	def OnUseData(event):
769	Obj = event.GetEventObject()
770	restData['Use'] = Obj.GetValue()
771
772	wtBox = wx.BoxSizer(wx.HORIZONTAL)
773	wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor:'),0,wx.ALIGN_CENTER_VERTICAL)
774	wtfactor = wx.TextCtrl(wind,-1,value='%.2f'%(restData['wtFactor']),style=wx.TE_PROCESS_ENTER,size=(50,20))
775	wtfactor.Bind(wx.EVT_TEXT_ENTER,OnWtFactor)
776	wtfactor.Bind(wx.EVT_KILL_FOCUS,OnWtFactor)
777	wtBox.Add(wtfactor,0,wx.ALIGN_CENTER_VERTICAL)
778	useData = wx.CheckBox(wind,-1,label=' Use?')
779	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
780	useData.SetValue(restData['Use'])
781	wtBox.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
782	if 'Bonds' in restData or 'Angles' in restData:
783	wtBox.Add(wx.StaticText(wind,-1,'Search range:'),0,wx.ALIGN_CENTER_VERTICAL)
784	sRange = wx.TextCtrl(wind,-1,value='%.2f'%(restData['Range']),style=wx.TE_PROCESS_ENTER,size=(50,20))
785	sRange.Bind(wx.EVT_TEXT_ENTER,OnRange)
786	sRange.Bind(wx.EVT_KILL_FOCUS,OnRange)
787	wtBox.Add(sRange,0,wx.ALIGN_CENTER_VERTICAL)
788	return wtBox
789
790	def OnRowSelect(event):
791	r,c = event.GetRow(),event.GetCol()
792	Obj = event.GetEventObject()
793	if r < 0 and c < 0:
794	if Obj.IsSelection():
795	Obj.ClearSelection()
796	else:
797	for row in range(Obj.GetNumberRows()):
798	Obj.SelectRow(row,True)
799	elif c < 0: #only row clicks
800	if event.ControlDown():
801	if r in Obj.GetSelectedRows():
802	Obj.DeselectRow(r)
803	else:
804	Obj.SelectRow(r,True)
805	elif event.ShiftDown():
806	indxs = Obj.GetSelectedRows()
807	Obj.ClearSelection()
808	ibeg = 0
809	if indxs:
810	ibeg = indxs[-1]
811	for row in range(ibeg,r+1):
812	Obj.SelectRow(row,True)
813	else:
814	Obj.ClearSelection()
815	Obj.SelectRow(r,True)
816
817
818	def UpdateBondRestr(bondRestData):
819
820	def OnCellChange(event):
821	r,c = event.GetRow(),event.GetCol()
822	val = bondRestData['Bonds'][r][c]
823	try:
824	new = float(bondTable.GetValue(r,c))
825	if new <= 0.:
826	raise ValueError
827	bondRestData['Bonds'][r][c] = new
828	except ValueError:
829	pass
830	wx.CallAfter(UpdateBondRestr,bondRestData)
831
832	def OnChangeValue(event):
833	rows = Bonds.GetSelectedRows()
834	if not rows:
835	return
836	Bonds.ClearSelection()
837	val = bondList[rows[0]][2]
838	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
839	if dlg.ShowModal() == wx.ID_OK:
840	parm = dlg.GetValue()
841	for r in rows:
842	bondRestData['Bonds'][r][2] = parm
843	dlg.Destroy()
844	UpdateBondRestr(bondRestData)
845
846	def OnChangeEsd(event):
847	rows = Bonds.GetSelectedRows()
848	if not rows:
849	return
850	Bonds.ClearSelection()
851	val = bondList[rows[0]][3]
852	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
853	if dlg.ShowModal() == wx.ID_OK:
854	parm = dlg.GetValue()
855	for r in rows:
856	bondRestData['Bonds'][r][3] = parm
857	dlg.Destroy()
858	UpdateBondRestr(bondRestData)
859
860	def OnDeleteRestraint(event):
861	rows = Bonds.GetSelectedRows()
862	if not rows:
863	return
864	Bonds.ClearSelection()
865	rows.sort()
866	rows.reverse()
867	for row in rows:
868	bondList.remove(bondList[row])
869	UpdateBondRestr(bondRestData)
870
871	BondRestr.DestroyChildren()
872	dataDisplay = wx.Panel(BondRestr)
873	mainSizer = wx.BoxSizer(wx.VERTICAL)
874	mainSizer.Add((5,5),0)
875	mainSizer.Add(WtBox(BondRestr,bondRestData),0,wx.ALIGN_CENTER_VERTICAL)
876
877	bondList = bondRestData['Bonds']
878	if len(bondList) and len(bondList[0]) == 6: #patch
879	bondList = bondRestData['Bonds'] = []
880	if len(bondList):
881	table = []
882	rowLabels = []
883	bad = []
884	chisq = 0.
885	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
886	if 'macro' in General['Type']:
887	colLabels = ['(res) A - (res) B','calc','obs','esd','delt/sig']
888	for i,[indx,ops,obs,esd] in enumerate(bondList):
889	try:
890	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
891	name = ''
892	for atom in atoms:
893	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
894	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
895	calc = G2mth.getRestDist(XYZ,Amat)
896	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
897	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
898	rowLabels.append(str(i))
899	except KeyError:
900	print '** WARNING - missing atom - restraint deleted **'
901	bad.append(i)
902	else:
903	colLabels = ['A+SymOp - B+SymOp','calc','obs','esd','delt/sig']
904	for i,[indx,ops,obs,esd] in enumerate(bondList):
905	try:
906	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
907	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
908	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
909	calc = G2mth.getRestDist(XYZ,Amat)
910	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
911	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
912	rowLabels.append(str(i))
913	except KeyError:
914	print '** WARNING - missing atom - restraint deleted **'
915	bad.append(i)
916	if len(bad):
917	bad.reverse()
918	for ibad in bad:
919	del bondList[ibad]
920	bondTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
921	Bonds = G2gd.GSGrid(BondRestr)
922	Bonds.SetTable(bondTable, True)
923	Bonds.AutoSizeColumns(False)
924	for r in range(len(bondList)):
925	for c in [0,1,4]:
926	Bonds.SetReadOnly(r,c,True)
927	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
928	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
929	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
930	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
931	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
932	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
933	mainSizer.Add(wx.StaticText(BondRestr,-1,
934	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
935	%(chisq,chisq/len(bondList))),0,wx.ALIGN_CENTER_VERTICAL)
936	mainSizer.Add(Bonds,0,)
937	else:
938	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
939
940	BondRestr.SetSizer(mainSizer)
941	Size = mainSizer.Fit(G2frame.dataFrame)
942	Size[0] = 600
943	Size[1] += 50 #make room for tab
944	BondRestr.SetSize(Size)
945	BondRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
946	G2frame.dataFrame.SetSize(Size)
947
948	def UpdateAngleRestr(angleRestData):
949
950	def OnCellChange(event):
951	r,c = event.GetRow(),event.GetCol()
952	val = angleRestData['Angles'][r][c]
953	try:
954	new = float(angleTable.GetValue(r,c))
955	if new <= 0. or new > 180.:
956	raise ValueError
957	angleRestData['Angles'][r][c] = new
958	except ValueError:
959	pass
960	wx.CallAfter(UpdateAngleRestr,angleRestData)
961
962	def OnChangeValue(event):
963	rows = Angles.GetSelectedRows()
964	if not rows:
965	return
966	Angles.ClearSelection()
967	val = angleList[rows[0]][2]
968	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
969	if dlg.ShowModal() == wx.ID_OK:
970	parm = dlg.GetValue()
971	for r in rows:
972	angleRestData['Angles'][r][2] = parm
973	dlg.Destroy()
974	UpdateAngleRestr(angleRestData)
975
976	def OnChangeEsd(event):
977	rows = Angles.GetSelectedRows()
978	if not rows:
979	return
980	Angles.ClearSelection()
981	val = angleList[rows[0]][3]
982	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
983	if dlg.ShowModal() == wx.ID_OK:
984	parm = dlg.GetValue()
985	for r in rows:
986	angleRestData['Angles'][r][3] = parm
987	dlg.Destroy()
988	UpdateAngleRestr(angleRestData)
989
990	def OnDeleteRestraint(event):
991	rows = Angles.GetSelectedRows()
992	if not rows:
993	return
994	rows.sort()
995	rows.reverse()
996	for row in rows:
997	angleList.remove(angleList[row])
998	UpdateAngleRestr(angleRestData)
999
1000	AngleRestr.DestroyChildren()
1001	dataDisplay = wx.Panel(AngleRestr)
1002	mainSizer = wx.BoxSizer(wx.VERTICAL)
1003	mainSizer.Add((5,5),0)
1004	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,wx.ALIGN_CENTER_VERTICAL)
1005
1006	angleList = angleRestData['Angles']
1007	if len(angleList):
1008	table = []
1009	rowLabels = []
1010	bad = []
1011	chisq = 0.
1012	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1013	if 'macro' in General['Type']:
1014	colLabels = ['(res) A - (res) B - (res) C','calc','obs','esd','delt/sig']
1015	for i,[indx,ops,obs,esd] in enumerate(angleList):
1016	try:
1017	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1018	name = ''
1019	for atom in atoms:
1020	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1021	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1022	calc = G2mth.getRestAngle(XYZ,Amat)
1023	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1024	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1025	rowLabels.append(str(i))
1026	except KeyError:
1027	print '** WARNING - missing atom - restraint deleted **'
1028	bad.append(i)
1029	else:
1030	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','obs','esd','delt/sig']
1031	for i,[indx,ops,obs,esd] in enumerate(angleList):
1032	try:
1033	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1034	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1035	'+('+ops[2]+')'
1036	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1037	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1038	calc = G2mth.getRestAngle(XYZ,Amat)
1039	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1040	table.append([name,calc,obs,esd,(obs-calc)/esd])
1041	rowLabels.append(str(i))
1042	except KeyError:
1043	print '** WARNING - missing atom - restraint deleted **'
1044	bad.append(i)
1045	if len(bad):
1046	bad.reverse()
1047	for ibad in bad:
1048	del angleList[ibad]
1049	angleTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1050	Angles = G2gd.GSGrid(AngleRestr)
1051	Angles.SetTable(angleTable, True)
1052	Angles.AutoSizeColumns(False)
1053	for r in range(len(angleList)):
1054	for c in [0,1,4]:
1055	Angles.SetReadOnly(r,c,True)
1056	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1057	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1058	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1059	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1060	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1061	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1062	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1063	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1064	%(chisq,chisq/len(angleList))),0,wx.ALIGN_CENTER_VERTICAL)
1065	mainSizer.Add(Angles,0,)
1066	else:
1067	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,)
1068
1069	AngleRestr.SetSizer(mainSizer)
1070	Size = mainSizer.Fit(G2frame.dataFrame)
1071	Size[0] = 600
1072	Size[1] += 50 #make room for tab
1073	AngleRestr.SetSize(Size)
1074	AngleRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1075	G2frame.dataFrame.SetSize(Size)
1076
1077	def UpdatePlaneRestr(planeRestData):
1078
1079	items = G2frame.dataFrame.RestraintEdit.GetMenuItems()
1080	for item in items:
1081	if item.GetLabel() in ['Change value']:
1082	item.Enable(False)
1083
1084	def OnCellChange(event):
1085	r,c = event.GetRow(),event.GetCol()
1086	val = planeRestData['Planes'][r][c]
1087	try:
1088	new = float(planeTable.GetValue(r,c))
1089	if new <= 0.:
1090	raise ValueError
1091	planeRestData['Planes'][r][c] = new
1092	except ValueError:
1093	pass
1094	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1095
1096	def OnChangeEsd(event):
1097	rows = Planes.GetSelectedRows()
1098	if not rows:
1099	return
1100	Planes.ClearSelection()
1101	val = planeList[rows[0]][3]
1102	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1103	if dlg.ShowModal() == wx.ID_OK:
1104	parm = dlg.GetValue()
1105	for r in rows:
1106	planeRestData['Planes'][r][3] = parm
1107	dlg.Destroy()
1108	UpdatePlaneRestr(planeRestData)
1109
1110	def OnDeleteRestraint(event):
1111	rows = Planes.GetSelectedRows()
1112	if not rows:
1113	return
1114	rows.sort()
1115	rows.reverse()
1116	for row in rows:
1117	planeList.remove(planeList[row])
1118	UpdatePlaneRestr(planeRestData)
1119
1120	PlaneRestr.DestroyChildren()
1121	dataDisplay = wx.Panel(PlaneRestr)
1122	mainSizer = wx.BoxSizer(wx.VERTICAL)
1123	mainSizer.Add((5,5),0)
1124	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,wx.ALIGN_CENTER_VERTICAL)
1125
1126	planeList = planeRestData['Planes']
1127	if len(planeList):
1128	table = []
1129	rowLabels = []
1130	bad = []
1131	chisq = 0.
1132	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1133	if 'macro' in General['Type']:
1134	colLabels = ['(res) atom','calc','obs','esd']
1135	for i,[indx,ops,obs,esd] in enumerate(planeList):
1136	try:
1137	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1138	name = ''
1139	for a,atom in enumerate(atoms):
1140	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1141	if (a+1)%3 == 0:
1142	name += '\n'
1143	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1144	calc = G2mth.getRestPlane(XYZ,Amat)
1145	chisq += planeRestData['wtFactor']((calc)/esd)*2
1146	table.append([name[:-3],calc,obs,esd])
1147	rowLabels.append(str(i))
1148	except KeyError:
1149	print '** WARNING - missing atom - restraint deleted **'
1150	bad.append(i)
1151	else:
1152	colLabels = ['atom+SymOp','calc','obs','esd']
1153	for i,[indx,ops,obs,esd] in enumerate(planeList):
1154	try:
1155	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1156	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1157	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1158	calc = G2mth.getRestPlane(XYZ,Amat)
1159	chisq += planeRestData['wtFactor']((calc)/esd)*2
1160	name = ''
1161	for a,atom in enumerate(atoms):
1162	name += atom+'+ ('+ops[a]+'),'
1163	if (a+1)%3 == 0:
1164	name += '\n'
1165	table.append([name[:-1],calc,obs,esd])
1166	rowLabels.append(str(i))
1167	except KeyError:
1168	print '** WARNING - missing atom - restraint deleted **'
1169	bad.append(i)
1170	if len(bad):
1171	bad.reverse()
1172	for ibad in bad:
1173	del planeList[ibad]
1174	planeTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1175	Planes = G2gd.GSGrid(PlaneRestr)
1176	Planes.SetTable(planeTable, True)
1177	Planes.AutoSizeColumns(False)
1178	Planes.AutoSizeRows(False)
1179	for r in range(len(planeList)):
1180	for c in range(3):
1181	Planes.SetReadOnly(r,c,True)
1182	Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1183	Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1184	Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1185	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1186	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1187	mainSizer.Add(wx.StaticText(PlaneRestr,-1,
1188	'Plane restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1189	%(chisq,chisq/len(planeList))),0,wx.ALIGN_CENTER_VERTICAL)
1190	mainSizer.Add(Planes,0,)
1191	else:
1192	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1193
1194	PlaneRestr.SetSizer(mainSizer)
1195	Size = mainSizer.Fit(G2frame.dataFrame)
1196	Size[0] = 600
1197	Size[1] += 50 #make room for tab
1198	PlaneRestr.SetSize(Size)
1199	PlaneRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1200	G2frame.dataFrame.SetSize(Size)
1201	# G2frame.dataFrame.setSizePosLeft(Size)
1202
1203	def UpdateChiralRestr(chiralRestData):
1204
1205	def OnCellChange(event):
1206	r,c = event.GetRow(),event.GetCol()
1207	val = chiralRestData['Volumes'][r][c]
1208	try:
1209	new = float(volumeTable.GetValue(r,c))
1210	if new <= 0.:
1211	raise ValueError
1212	chiralRestData['Volumes'][r][c] = new
1213	except ValueError:
1214	pass
1215	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1216
1217	def OnDeleteRestraint(event):
1218	rows = Volumes.GetSelectedRows()
1219	if not rows:
1220	return
1221	rows.sort()
1222	rows.reverse()
1223	for row in rows:
1224	volumeList.remove(volumeList[row])
1225	UpdateChiralRestr(chiralRestData)
1226
1227	def OnChangeValue(event):
1228	rows = Volumes.GetSelectedRows()
1229	if not rows:
1230	return
1231	Volumes.ClearSelection()
1232	val = volumeList[rows[0]][2]
1233	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1234	if dlg.ShowModal() == wx.ID_OK:
1235	parm = dlg.GetValue()
1236	for r in rows:
1237	chiralRestData['Volumes'][r][2] = parm
1238	dlg.Destroy()
1239	UpdateChiralRestr(chiralRestData)
1240
1241	def OnChangeEsd(event):
1242	rows = Volumes.GetSelectedRows()
1243	if not rows:
1244	return
1245	Volumes.ClearSelection()
1246	val = volumeList[rows[0]][3]
1247	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1248	if dlg.ShowModal() == wx.ID_OK:
1249	parm = dlg.GetValue()
1250	for r in rows:
1251	chiralRestData['Volumes'][r][3] = parm
1252	dlg.Destroy()
1253	UpdateChiralRestr(chiralRestData)
1254
1255	ChiralRestr.DestroyChildren()
1256	dataDisplay = wx.Panel(ChiralRestr)
1257	mainSizer = wx.BoxSizer(wx.VERTICAL)
1258	mainSizer.Add((5,5),0)
1259	mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,wx.ALIGN_CENTER_VERTICAL)
1260
1261	volumeList = chiralRestData['Volumes']
1262	if len(volumeList):
1263	table = []
1264	rowLabels = []
1265	bad = []
1266	chisq = 0.
1267	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1268	if 'macro' in General['Type']:
1269	colLabels = ['(res) O (res) A (res) B (res) C','calc','obs','esd','delt/sig']
1270	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1271	try:
1272	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1273	name = ''
1274	for atom in atoms:
1275	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' '
1276	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1277	calc = G2mth.getRestChiral(XYZ,Amat)
1278	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1279	table.append([name,calc,obs,esd,(obs-calc)/esd])
1280	rowLabels.append(str(i))
1281	except KeyError:
1282	print '** WARNING - missing atom - restraint deleted **'
1283	bad.append(i)
1284	else:
1285	colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','obs','esd','delt/sig']
1286	for i,[indx,ops,obs,esd] in enumerate(volumeList):
1287	try:
1288	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1289	name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \
1290	'+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')'
1291	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1292	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1293	calc = G2mth.getRestChiral(XYZ,Amat)
1294	chisq += chiralRestData['wtFactor']((obs-calc)/esd)*2
1295	table.append([name,calc,obs,esd,(obs-calc)/esd])
1296	rowLabels.append(str(i))
1297	except KeyError:
1298	print '** WARNING - missing atom - restraint deleted **'
1299	bad.append(i)
1300	if len(bad):
1301	bad.reverse()
1302	for ibad in bad:
1303	del volumeList[ibad]
1304	volumeTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1305	Volumes = G2gd.GSGrid(ChiralRestr)
1306	Volumes.SetTable(volumeTable, True)
1307	Volumes.AutoSizeColumns(False)
1308	for r in range(len(volumeList)):
1309	for c in [0,1,4]:
1310	Volumes.SetReadOnly(r,c,True)
1311	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1312	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1313	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1314	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1315	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1316	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1317	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1318	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1319	%(chisq,chisq/len(volumeList))),0,wx.ALIGN_CENTER_VERTICAL)
1320	mainSizer.Add(Volumes,0,)
1321	else:
1322	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1323
1324	ChiralRestr.SetSizer(mainSizer)
1325	Size = mainSizer.Fit(G2frame.dataFrame)
1326	Size[0] = 600
1327	Size[1] += 50 #make room for tab
1328	ChiralRestr.SetSize(Size)
1329	ChiralRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1330	G2frame.dataFrame.SetSize(Size)
1331
1332	def UpdateTorsionRestr(torsionRestData):
1333
1334	def OnCellChange(event):
1335	r,c = event.GetRow(),event.GetCol()
1336	val = torsionRestData['Torsions'][r][c]
1337	try:
1338	new = float(torsionTable.GetValue(r,c))
1339	if new <= 0. or new > 5.:
1340	raise ValueError
1341	torsionRestData['Torsions'][r][3] = new #only esd is editable
1342	except ValueError:
1343	pass
1344	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1345
1346	def OnDeleteRestraint(event):
1347	rows = Torsions.GetSelectedRows()
1348	if not rows:
1349	return
1350	rows.sort()
1351	rows.reverse()
1352	for row in rows:
1353	torsionList.remove(torsionList[row])
1354	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1355
1356	def OnChangeEsd(event):
1357	rows = Torsions.GetSelectedRows()
1358	if not rows:
1359	return
1360	Torsions.ClearSelection()
1361	val = torsionList[rows[0]][4]
1362	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1363	if dlg.ShowModal() == wx.ID_OK:
1364	parm = dlg.GetValue()
1365	for r in rows:
1366	torsionRestData['Torsions'][r][4] = parm
1367	dlg.Destroy()
1368	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1369
1370	TorsionRestr.DestroyChildren()
1371	dataDisplay = wx.Panel(TorsionRestr)
1372	mainSizer = wx.BoxSizer(wx.VERTICAL)
1373	mainSizer.Add((5,5),0)
1374	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL)
1375
1376	coeffDict = torsionRestData['Coeff']
1377	torsionList = torsionRestData['Torsions']
1378	if len(torsionList):
1379	table = []
1380	rowLabels = []
1381	bad = []
1382	chisq = 0.
1383	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1384	if 'macro' in General['Type']:
1385	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1386	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1387	try:
1388	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1389	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1390	for atom in atoms:
1391	name += ' '+atom[3]
1392	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1393	tor = G2mth.getRestTorsion(XYZ,Amat)
1394	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1395	chisq += torsionRestData['wtFactor'](restr/esd)*2
1396	table.append([name,cofName,tor,calc,restr,esd])
1397	rowLabels.append(str(i))
1398	except KeyError:
1399	print '** WARNING - missing atom - restraint deleted **'
1400	bad.append(i)
1401	if len(bad):
1402	bad.reverse()
1403	for ibad in bad:
1404	del torsionList[ibad]
1405	torsionTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1406	TorsionRestr.Torsions = G2gd.GSGrid(TorsionRestr)
1407	TorsionRestr.Torsions.SetTable(torsionTable, True)
1408	TorsionRestr.Torsions.AutoSizeColumns(False)
1409	for r in range(len(torsionList)):
1410	for c in range(5):
1411	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1412	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1413	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1414	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1415	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1416	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1417	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1418	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1419	%(chisq,chisq/len(torsionList))),0,wx.ALIGN_CENTER_VERTICAL)
1420	mainSizer.Add(TorsionRestr.Torsions,0,)
1421
1422	mainSizer.Add((5,5))
1423	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1424	table = []
1425	rowLabels = []
1426	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1427	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1428	for item in coeffDict:
1429	rowLabels.append(item)
1430	table.append(coeffDict[item])
1431	coeffTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1432	Coeff = G2gd.GSGrid(TorsionRestr)
1433	Coeff.SetTable(coeffTable, True)
1434	Coeff.AutoSizeColumns(False)
1435	for r in range(len(coeffDict)):
1436	for c in range(9):
1437	Coeff.SetReadOnly(r,c,True)
1438	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1439	mainSizer.Add(Coeff,0,)
1440	else:
1441	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1442
1443	TorsionRestr.SetSizer(mainSizer)
1444	Size = mainSizer.Fit(G2frame.dataFrame)
1445	Size[0] = 600
1446	Size[1] += 50 #make room for tab
1447	TorsionRestr.SetSize(Size)
1448	TorsionRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1449	G2frame.dataFrame.SetSize(Size)
1450
1451	def UpdateRamaRestr(ramaRestData):
1452
1453	def OnCellChange(event):
1454	r,c = event.GetRow(),event.GetCol()
1455	val = ramaRestData['Ramas'][r][c]
1456	try:
1457	new = float(ramaTable.GetValue(r,c))
1458	if new <= 0. or new > 5.:
1459	raise ValueError
1460	ramaRestData['Ramas'][r][4] = new #only esd is editable
1461	except ValueError:
1462	pass
1463	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1464
1465	def OnDeleteRestraint(event):
1466	rows = Ramas.GetSelectedRows()
1467	if not rows:
1468	return
1469	rows.sort()
1470	rows.reverse()
1471	for row in rows:
1472	ramaList.remove(ramaList[row])
1473	UpdateRamaRestr(ramaRestData)
1474
1475	def OnChangeEsd(event):
1476	rows = Ramas.GetSelectedRows()
1477	if not rows:
1478	return
1479	Ramas.ClearSelection()
1480	val = ramaList[rows[0]][4]
1481	dlg = G2gd.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1482	if dlg.ShowModal() == wx.ID_OK:
1483	parm = dlg.GetValue()
1484	for r in rows:
1485	ramaRestData['Ramas'][r][4] = parm
1486	dlg.Destroy()
1487	UpdateRamaRestr(ramaRestData)
1488
1489	RamaRestr.DestroyChildren()
1490	dataDisplay = wx.Panel(RamaRestr)
1491	mainSizer = wx.BoxSizer(wx.VERTICAL)
1492	mainSizer.Add((5,5),0)
1493	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL)
1494
1495	ramaList = ramaRestData['Ramas']
1496	coeffDict = ramaRestData['Coeff']
1497	if len(ramaList):
1498	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
1499	table = []
1500	rowLabels = []
1501	bad = []
1502	chisq = 0.
1503	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1504	if 'macro' in General['Type']:
1505	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1506	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1507	try:
1508	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1509	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1510	for atom in atoms:
1511	name += ' '+atom[3]
1512	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1513	phi,psi = G2mth.getRestRama(XYZ,Amat)
1514	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1515	chisq += ramaRestData['wtFactor'](restr/esd)*2
1516	table.append([name,cofName,phi,psi,calc,restr,esd])
1517	rowLabels.append(str(i))
1518	except KeyError:
1519	print '** WARNING - missing atom - restraint deleted **'
1520	bad.append(i)
1521	if len(bad):
1522	bad.reverse()
1523	for ibad in bad:
1524	del ramaList[ibad]
1525	ramaTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1526	RamaRestr.Ramas = G2gd.GSGrid(RamaRestr)
1527	RamaRestr.Ramas.SetTable(ramaTable, True)
1528	RamaRestr.Ramas.AutoSizeColumns(False)
1529	for r in range(len(ramaList)):
1530	for c in range(6):
1531	RamaRestr.Ramas.SetReadOnly(r,c,True)
1532	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1533	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1534	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1535	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1536	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1537	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1538	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1539	%(chisq,chisq/len(ramaList))),0,wx.ALIGN_CENTER_VERTICAL)
1540	mainSizer.Add(RamaRestr.Ramas,0,)
1541	else:
1542	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1543	mainSizer.Add((5,5))
1544	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1545	if len(coeffDict):
1546	table = []
1547	rowLabels = []
1548	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1549	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1550	for item in coeffDict:
1551	for i,term in enumerate(coeffDict[item]):
1552	rowLabels.append(item+' term:'+str(i))
1553	table.append(term)
1554	coeffTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1555	Coeff = G2gd.GSGrid(RamaRestr)
1556	Coeff.SetTable(coeffTable, True)
1557	Coeff.AutoSizeColumns(False)
1558	for r in range(Coeff.GetNumberRows()):
1559	for c in range(6):
1560	Coeff.SetReadOnly(r,c,True)
1561	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1562	mainSizer.Add(Coeff,0,)
1563
1564	RamaRestr.SetSizer(mainSizer)
1565	Size = mainSizer.Fit(G2frame.dataFrame)
1566	Size[0] = 600
1567	Size[1] += 50 #make room for tab
1568	RamaRestr.SetSize(Size)
1569	RamaRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1570	G2frame.dataFrame.SetSize(Size)
1571
1572	def UpdateChemcompRestr(chemcompRestData):
1573
1574	def OnCellChange(event):
1575	r,c = event.GetRow(),event.GetCol()
1576	rowLabl = ChemComps.GetRowLabelValue(r)
1577	row = int(rowLabl.split(':')[1])
1578	if 'Restr' in rowLabl:
1579	try:
1580	new = float(chemcompTable.GetValue(r,c))
1581	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1582	except ValueError:
1583	pass
1584	else:
1585	try:
1586	new = float(chemcompTable.GetValue(r,c))
1587	id = int(rowLabl.split(':')[2])
1588	chemcompRestData['Sites'][row][1][id] = new #only factor
1589	except ValueError:
1590	pass
1591	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1592
1593	def OnDeleteRestraint(event):
1594	rows = ChemComps.GetSelectedRows()[0]
1595	if not rows:
1596	return
1597	rowLabl = ChemComps.GetRowLabelValue(r)
1598	row = int(rowLabl.split(':')[1])
1599	if 'Restr' in rowLabl:
1600	del chemcompList[row]
1601	else:
1602	term = int(rowLabl.split(':')[2])
1603	del chemcompList[row][0][term]
1604	del chemcompList[row][1][term]
1605	UpdateChemcompRestr(chemcompRestData)
1606
1607	def OnChangeValue(event):
1608	rows = ChemComps.GetSelectedRows()
1609	if not rows:
1610	return
1611	ChemComps.ClearSelection()
1612	dlg = G2gd.SingleFloatDialog(G2frame,'New value',
1613	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1614	if dlg.ShowModal() == wx.ID_OK:
1615	parm = dlg.GetValue()
1616	for r in rows:
1617	rowLabl = ChemComps.GetRowLabelValue(r)
1618	if 'term' in rowLabl:
1619	items = rowLabl.split(':')
1620	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1621	dlg.Destroy()
1622	UpdateChemcompRestr(chemcompRestData)
1623
1624	ChemCompRestr.DestroyChildren()
1625	dataDisplay = wx.Panel(ChemCompRestr)
1626	mainSizer = wx.BoxSizer(wx.VERTICAL)
1627	mainSizer.Add((5,5),0)
1628	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,wx.ALIGN_CENTER_VERTICAL)
1629	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1630	'NB: The chemical restraint sum is over the unit cell contents'),0,wx.ALIGN_CENTER_VERTICAL)
1631	mainSizer.Add((5,5),0)
1632
1633	chemcompList = chemcompRestData['Sites']
1634	if len(chemcompList):
1635	table = []
1636	rowLabels = []
1637	bad = []
1638	chisq = 0.
1639	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1640	colLabels = ['Atoms','mul*frac','factor','calc','obs','esd']
1641	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1642	try:
1643	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1644	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1645	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1646	mulfrac = mul*frac
1647	calcs = mulfracfactors
1648	chisq += chiralRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1649	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1650	table.append([atom,mf,fr,clc,'',''])
1651	rowLabels.append('term:'+str(i)+':'+str(iatm))
1652	table.append(['Sum','','',np.sum(calcs),obs,esd])
1653	rowLabels.append('Restr:'+str(i))
1654	except KeyError:
1655	print '** WARNING - missing atom - restraint deleted **'
1656	bad.append(i)
1657	if len(bad):
1658	bad.reverse()
1659	for ibad in bad:
1660	del chemcompList[ibad]
1661	chemcompTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1662	ChemComps = G2gd.GSGrid(ChemCompRestr)
1663	ChemComps.SetTable(chemcompTable, True)
1664	ChemComps.AutoSizeColumns(False)
1665	for r in range(chemcompTable.GetNumberRows()):
1666	for c in range(2):
1667	ChemComps.SetReadOnly(r,c,True)
1668	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1669	if 'Restr' in ChemComps.GetRowLabelValue(r):
1670	for c in range(4):
1671	ChemComps.SetReadOnly(r,c,True)
1672	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1673	for c in [1,2]:
1674	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1675	else:
1676	for c in [3,4,5]:
1677	ChemComps.SetReadOnly(r,c,True)
1678	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1679	for c in [4,5]:
1680	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1681
1682	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1683	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1684	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1685	G2frame.dataFrame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1686	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1687	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1688	%(chisq,chisq/len(chemcompList))),0,wx.ALIGN_CENTER_VERTICAL)
1689	mainSizer.Add(ChemComps,0,)
1690	else:
1691	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1692
1693	ChemCompRestr.SetSizer(mainSizer)
1694	Size = mainSizer.Fit(G2frame.dataFrame)
1695	Size[0] = 600
1696	Size[1] += 50 #make room for tab
1697	ChemCompRestr.SetSize(Size)
1698	ChemCompRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1699	G2frame.dataFrame.SetSize(Size)
1700
1701
1702	def UpdateTextureRestr(textureRestData):
1703
1704	def OnDeleteRestraint(event):
1705	rows = Textures.GetSelectedRows()
1706	if not rows:
1707	return
1708	rows.sort()
1709	rows.reverse()
1710	for row in rows:
1711	textureList.remove(textureList[row])
1712	wx.CallAfter(UpdateTextureRestr,textureRestData)
1713
1714	def OnCellChange(event):
1715	r,c = event.GetRow(),event.GetCol()
1716	val = textureRestData['HKLs'][r][c]
1717	try:
1718	if c == 1: #grid size
1719	new = int(textureTable.GetValue(r,c))
1720	if new < 6 or new > 24:
1721	raise valueError
1722	elif c in [2,4]: #esds
1723	new = float(textureTable.GetValue(r,c))
1724	if new < -1. or new > 2.:
1725	raise ValueError
1726	else:
1727	new = textureTable.GetValue(r,c)
1728	textureRestData['HKLs'][r][c] = new
1729	except ValueError:
1730	pass
1731	wx.CallAfter(UpdateTextureRestr,textureRestData)
1732
1733	TextureRestr.DestroyChildren()
1734	dataDisplay = wx.Panel(TextureRestr)
1735	mainSizer = wx.BoxSizer(wx.VERTICAL)
1736	mainSizer.Add((5,5),0)
1737	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,wx.ALIGN_CENTER_VERTICAL)
1738	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1739	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1740	' "unit esd" gives a bias toward a flatter polefigure'),0,wx.ALIGN_CENTER_VERTICAL)
1741	mainSizer.Add((5,5),0)
1742
1743	textureList = textureRestData['HKLs']
1744	textureData = General['SH Texture']
1745	if len(textureList):
1746	table = []
1747	rowLabels = []
1748	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1749	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1750	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1751	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1752	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1753	rowLabels.append(str(i))
1754	textureTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1755	Textures = G2gd.GSGrid(TextureRestr)
1756	Textures.SetTable(textureTable, True)
1757	Textures.AutoSizeColumns(False)
1758	for r in range(len(textureList)):
1759	Textures.SetReadOnly(r,0,True)
1760	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1761	if not textureTable.GetValue(r,3):
1762	Textures.SetReadOnly(r,4,True)
1763	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1764	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1765	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1766	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1767	G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1768	mainSizer.Add(Textures,0,)
1769	else:
1770	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1771	TextureRestr.SetSizer(mainSizer)
1772	Size = mainSizer.Fit(G2frame.dataFrame)
1773	Size[0] = 600
1774	Size[1] += 50 #make room for tab
1775	TextureRestr.SetSize(Size)
1776	TextureRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1777	G2frame.dataFrame.SetSize(Size)
1778
1779	def OnPageChanged(event):
1780	#print 'OnPageChanged'
1781	page = event.GetSelection()
1782	text = G2frame.dataDisplay.GetPageText(page)
1783	G2frame.dataFrame.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change value')
1784	SetStatusLine('')
1785	if text == 'Bond restraints':
1786	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1787	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1788	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1789	bondRestData = restrData['Bond']
1790	UpdateBondRestr(bondRestData)
1791	elif text == 'Angle restraints':
1792	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1793	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1794	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1795	angleRestData = restrData['Angle']
1796	UpdateAngleRestr(angleRestData)
1797	elif text == 'Plane restraints':
1798	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1799	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1800	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1801	planeRestData = restrData['Plane']
1802	UpdatePlaneRestr(planeRestData)
1803	elif text == 'Chiral restraints':
1804	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1805	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1806	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1807	chiralRestData = restrData['Chiral']
1808	UpdateChiralRestr(chiralRestData)
1809	elif text == 'Torsion restraints':
1810	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1811	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1812	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1813	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1814	torsionRestData = restrData['Torsion']
1815	UpdateTorsionRestr(torsionRestData)
1816	elif text == 'Ramachandran restraints':
1817	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1818	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1819	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1820	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1821	ramaRestData = restrData['Rama']
1822	UpdateRamaRestr(ramaRestData)
1823	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1824	elif text == 'Chem. comp. restraints':
1825	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1826	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1827	G2frame.dataFrame.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change factor')
1828	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1829	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTCHANGEESD,False)
1830	chemcompRestData = restrData['ChemComp']
1831	UpdateChemcompRestr(chemcompRestData)
1832	elif text == 'Texture restraints':
1833	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1834	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1835	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1836	textureRestData = restrData['Texture']
1837	UpdateTextureRestr(textureRestData)
1838
1839	event.Skip()
1840
1841	def SetStatusLine(text):
1842	Status.SetStatusText(text)
1843
1844	def RaisePage(event):
1845	'Respond to a "select tab" menu button'
1846	# class PseudoEvent(object):
1847	# def __init__(self,page): self.page = page
1848	# def Skip(self): pass
1849	# def GetSelection(self): return self.page
1850	try:
1851	i = tabIndex.get(event.GetId())
1852	G2frame.dataDisplay.SetSelection(i)
1853	#OnPageChanged(PseudoEvent(i))
1854	except ValueError:
1855	print('Unexpected event in RaisePage')
1856
1857	if G2frame.dataDisplay:
1858	G2frame.dataDisplay.Destroy()
1859
1860	G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.RestraintMenu)
1861	G2frame.dataFrame.SetLabel('restraints for '+phaseName)
1862	if not G2frame.dataFrame.GetStatusBar():
1863	Status = G2frame.dataFrame.CreateStatusBar()
1864	SetStatusLine('')
1865
1866	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,False)
1867	if len(Phases) > 1:
1868	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,True)
1869	G2frame.dataFrame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2gd.wxID_RESTSELPHASE)
1870	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2gd.wxID_RESTRAINTADD)
1871	if 'macro' in phasedata['General']['Type']:
1872	G2frame.dataFrame.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTADD,True)
1873	G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2gd.wxID_AARESTRAINTADD)
1874	G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2gd.wxID_AARESTRAINTPLOT)
1875	G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize())
1876
1877	# clear menu and menu pointers
1878	tabIndex.clear()
1879	tabcount = -1
1880	for i in G2frame.dataFrame.RestraintTab.GetMenuItems():
1881	G2frame.dataFrame.RestraintTab.DestroyItem(i)
1882
1883	txt = 'Bond restraints'
1884	BondRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1885	G2frame.dataDisplay.AddPage(BondRestr,txt)
1886	item = G2frame.dataFrame.RestraintTab.Append(
1887	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1888	help='Select restraint editing tab')
1889	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1890	tabcount += 1
1891	tabIndex[item.GetId()] = tabcount
1892
1893	txt = 'Angle restraints'
1894	AngleRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1895	G2frame.dataDisplay.AddPage(AngleRestr,txt)
1896	item = G2frame.dataFrame.RestraintTab.Append(
1897	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1898	help='Select restraint editing tab')
1899	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1900	tabcount += 1
1901	tabIndex[item.GetId()] = tabcount
1902
1903	txt = 'Plane restraints'
1904	PlaneRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1905	G2frame.dataDisplay.AddPage(PlaneRestr,txt)
1906	item = G2frame.dataFrame.RestraintTab.Append(
1907	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1908	help='Select restraint editing tab')
1909	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1910	tabcount += 1
1911	tabIndex[item.GetId()] = tabcount
1912
1913	txt = 'Chiral restraints'
1914	ChiralRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1915	G2frame.dataDisplay.AddPage(ChiralRestr,txt)
1916	item = G2frame.dataFrame.RestraintTab.Append(
1917	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1918	help='Select restraint editing tab')
1919	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1920	tabcount += 1
1921	tabIndex[item.GetId()] = tabcount
1922
1923	if 'macro' in General['Type']:
1924	txt = 'Torsion restraints'
1925	TorsionRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1926	G2frame.dataDisplay.AddPage(TorsionRestr,txt)
1927	item = G2frame.dataFrame.RestraintTab.Append(
1928	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1929	help='Select restraint editing tab')
1930	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1931	tabcount += 1
1932	tabIndex[item.GetId()] = tabcount
1933
1934	txt = 'Ramachandran restraints'
1935	RamaRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1936	G2frame.dataDisplay.AddPage(RamaRestr,txt)
1937	item = G2frame.dataFrame.RestraintTab.Append(
1938	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1939	help='Select restraint editing tab')
1940	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1941	tabcount += 1
1942	tabIndex[item.GetId()] = tabcount
1943
1944	txt = 'Chem. comp. restraints'
1945	ChemCompRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1946	G2frame.dataDisplay.AddPage(ChemCompRestr,txt)
1947	item = G2frame.dataFrame.RestraintTab.Append(
1948	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1949	help='Select restraint editing tab')
1950	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1951	tabcount += 1
1952	tabIndex[item.GetId()] = tabcount
1953
1954	if General['SH Texture']['Order']:
1955	txt = 'Texture restraints'
1956	TextureRestr = wx.ScrolledWindow(G2frame.dataDisplay)
1957	G2frame.dataDisplay.AddPage(TextureRestr,txt)
1958	item = G2frame.dataFrame.RestraintTab.Append(
1959	id=wx.ID_ANY, kind=wx.ITEM_NORMAL,text=txt,
1960	help='Select restraint editing tab')
1961	G2frame.dataFrame.Bind(wx.EVT_MENU, RaisePage,id=item.GetId())
1962	tabcount += 1
1963	tabIndex[item.GetId()] = tabcount
1964
1965	UpdateBondRestr(restrData['Bond'])
1966
1967	G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)

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