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source: branch/2frame/GSASIIrestrGUI.py @ 2909

Last change on this file since 2909 was 2909, checked in by toby, 6 years ago
improve window title; still working on help
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1	# -- coding: utf-8 --
2	#GSASIIrestr - restraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2017-07-05 18:30:37 +0000 (Wed, 05 Jul 2017) $
5	# $Author: toby $
6	# $Revision: 2909 $
7	# $URL: branch/2frame/GSASIIrestrGUI.py $
8	# $Id: GSASIIrestrGUI.py 2909 2017-07-05 18:30:37Z 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 numpy as np
20	import numpy.ma as ma
21	import os.path
22	import GSASIIpath
23	GSASIIpath.SetVersionNumber("$Revision: 2909 $")
24	import GSASIImath as G2mth
25	import GSASIIlattice as G2lat
26	import GSASIIspc as G2spc
27	import GSASIIdataGUI as G2gd
28	import GSASIIplot as G2plt
29	import GSASIIdata as G2data
30	import GSASIIctrlGUI as G2G
31	import GSASIIphsGUI as G2phsGUI
32
33	VERY_LIGHT_GREY = wx.Colour(235,235,235)
34
35	################################################################################
36	##### Restraints
37	################################################################################
38	def GetSelectedRows(widget):
39	'''Returns a list of selected rows. Rows can be selected, blocks of cells
40	or individual cells can be selected. The column for selected cells is ignored.
41	'''
42	rows = widget.GetSelectedRows()
43	if not rows:
44	top = widget.GetSelectionBlockTopLeft()
45	bot = widget.GetSelectionBlockBottomRight()
46	if top and bot:
47	rows = range(top[0][0],bot[0][0]+1)
48	if not rows:
49	rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()])))
50	return rows
51
52	def UpdateRestraints(G2frame,data,Phases,phaseName):
53	'''Respond to selection of the Restraints item on the
54	data tree
55	'''
56	if not Phases:
57	print 'There are no phases to form restraints'
58	return
59	if not len(Phases):
60	print 'There are no phases to form restraints'
61	return
62	phasedata = Phases[phaseName]
63	if phaseName not in data:
64	data[phaseName] = {}
65	restrData = data[phaseName]
66	if 'Bond' not in restrData:
67	restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}
68	if 'Angle' not in restrData:
69	restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True}
70	if 'Plane' not in restrData:
71	restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True}
72	if 'Chiral' not in restrData:
73	restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True}
74	if 'Torsion' not in restrData:
75	restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True}
76	if 'Rama' not in restrData:
77	restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True}
78	if 'Texture' not in restrData:
79	restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True}
80	if 'ChemComp' not in restrData:
81	restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
82	General = phasedata['General']
83	Cell = General['Cell'][1:7] #skip flag & volume
84	Amat,Bmat = G2lat.cell2AB(Cell)
85	SGData = General['SGData']
86	cx,ct,cs,cia = General['AtomPtrs']
87	Atoms = phasedata['Atoms']
88	AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8)
89	if 'macro' in General['Type']:
90	Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3] for atom in Atoms]
91	Ids = []
92	Coords = []
93	Types = []
94	else:
95	Names = ['all '+ name for name in General['AtomTypes']]
96	iBeg = len(Names)
97	Types = [name for name in General['AtomTypes']]
98	Coords = [ [] for type in Types]
99	Ids = [ 0 for type in Types]
100	Names += [atom[ct-1] for atom in Atoms]
101	Types += [atom[ct] for atom in Atoms]
102	Coords += [atom[cx:cx+3] for atom in Atoms]
103	Ids += [atom[cia+8] for atom in Atoms]
104	rama = G2data.ramachandranDist['All']
105	ramaName = 'All'
106
107	def OnSelectPhase(event):
108	dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',Phases.keys())
109	try:
110	if dlg.ShowModal() == wx.ID_OK:
111	phaseName = Phases.keys()[dlg.GetSelection()]
112	UpdateRestraints(G2frame,data,Phases,phaseName)
113	finally:
114	dlg.Destroy()
115
116	def getMacroFile(macName):
117	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
118	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file',
119	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
120	style=wx.OPEN \| wx.CHANGE_DIR)
121	try:
122	macro = ''
123	if dlg.ShowModal() == wx.ID_OK:
124	macfile = dlg.GetPath()
125	macro = open(macfile,'Ur')
126	head = macro.readline()
127	if macName not in head:
128	print head
129	print '** ERROR - wrong restraint macro file selected, try again **'
130	macro = []
131	finally:
132	dlg.Destroy()
133	return macro #advanced past 1st line
134
135	def OnPlotAARestraint(event):
136	page = G2frame.dataDisplay.GetSelection()
137	if 'Torsion' in G2frame.dataDisplay.GetPageText(page):
138	torNames = []
139	torNames += restrData['Torsion']['Coeff'].keys()
140	dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames)
141	try:
142	if dlg.ShowModal() == wx.ID_OK:
143	torName = torNames[dlg.GetSelection()]
144	torsion = G2data.torsionDist[torName]
145	torCoeff = restrData['Torsion']['Coeff'][torName]
146	torList = restrData['Torsion']['Torsions']
147	Names = []
148	Angles = []
149	for i,[indx,ops,cofName,esd] in enumerate(torList):
150	if cofName == torName:
151	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
152	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
153	for atom in atoms:
154	name += ' '+atom[3]
155	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
156	angle = G2mth.getRestTorsion(XYZ,Amat)
157	Angles.append(angle)
158	Names.append(name)
159	G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff)
160	finally:
161	dlg.Destroy()
162
163	elif 'Rama' in G2frame.dataDisplay.GetPageText(page):
164	ramaNames = ['All',]
165	ramaNames += restrData['Rama']['Coeff'].keys()
166	dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames)
167	try:
168	if dlg.ShowModal() == wx.ID_OK:
169	ramaName = ramaNames[dlg.GetSelection()]
170	rama = G2data.ramachandranDist[ramaName]
171	ramaCoeff = []
172	if ramaName != 'All':
173	ramaCoeff = restrData['Rama']['Coeff'][ramaName]
174	ramaList = restrData['Rama']['Ramas']
175	Names = []
176	PhiPsi = []
177	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
178	if cofName == ramaName or (ramaName == 'All' and '-1' in cofName):
179	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
180	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
181	for atom in atoms:
182	name += ' '+atom[3]
183	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
184	phi,psi = G2mth.getRestRama(XYZ,Amat)
185	PhiPsi.append([phi,psi])
186	Names.append(name)
187	G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff)
188	finally:
189	dlg.Destroy()
190
191	def OnAddRestraint(event):
192	page = G2frame.restrBook.GetSelection()
193	if 'Bond' in G2frame.restrBook.GetPageText(page):
194	AddBondRestraint(restrData['Bond'])
195	elif 'Angle' in G2frame.restrBook.GetPageText(page):
196	AddAngleRestraint(restrData['Angle'])
197	elif 'Plane' in G2frame.restrBook.GetPageText(page):
198	AddPlaneRestraint(restrData['Plane'])
199	elif 'Chem' in G2frame.restrBook.GetPageText(page):
200	AddChemCompRestraint(restrData['ChemComp'])
201	elif 'Texture' in G2frame.restrBook.GetPageText(page):
202	AddTextureRestraint(restrData['Texture'])
203
204	def OnAddAARestraint(event):
205	page = G2frame.restrBook.GetSelection()
206	if 'Bond' in G2frame.restrBook.GetPageText(page):
207	AddAABondRestraint(restrData['Bond'])
208	elif 'Angle' in G2frame.restrBook.GetPageText(page):
209	AddAAAngleRestraint(restrData['Angle'])
210	elif 'Plane' in G2frame.restrBook.GetPageText(page):
211	AddAAPlaneRestraint(restrData['Plane'])
212	elif 'Chiral' in G2frame.restrBook.GetPageText(page):
213	AddAAChiralRestraint(restrData['Chiral'])
214	elif 'Torsion' in G2frame.restrBook.GetPageText(page):
215	AddAATorsionRestraint(restrData['Torsion'])
216	elif 'Rama' in G2frame.restrBook.GetPageText(page):
217	AddAARamaRestraint(restrData['Rama'])
218
219	def AddBondRestraint(bondRestData):
220	Lists = {'origin':[],'target':[]}
221	for listName in ['origin','target']:
222	dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'],
223	'Select bond restraint '+listName+' atoms',Names)
224	if dlg.ShowModal() == wx.ID_OK:
225	sel = dlg.GetSelections()
226	for x in sel:
227	if 'all' in Names[x]:
228	allType = Types[x]
229	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
230	if Type == allType and 'all' not in name:
231	Lists[listName].append([id,Type,coords])
232	else:
233	Lists[listName].append([Ids[x],Types[x],Coords[x],])
234	else:
235	break
236	if len(Lists['origin']) and len(Lists['target']):
237	bond = 1.54
238	dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
239	if dlg.ShowModal() == wx.ID_OK:
240	bond = dlg.GetValue()
241	dlg.Destroy()
242	Factor = bondRestData['Range']
243	indices = (-2,-1,0,1,2)
244	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
245	origAtoms = Lists['origin']
246	targAtoms = Lists['target']
247	dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms),
248	style = wx.PD_ELAPSED_TIME\|wx.PD_AUTO_HIDE\|wx.PD_REMAINING_TIME)
249	try:
250	Norig = 0
251	for Oid,Otype,Ocoord in origAtoms:
252	Norig += 1
253	dlg.Update(Norig)
254	for Tid,Ttype,Tcoord in targAtoms:
255	if 'macro' in General['Type']:
256	result = [[Tcoord,1,[0,0,0]],]
257	else:
258	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
259	for Txyz,Top,Tunit in result:
260	Dx = (Txyz-np.array(Ocoord))+Units
261	dx = np.inner(Amat,Dx)
262	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor)
263	IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor))
264	if np.any(IndB):
265	for indb in IndB:
266	for i in range(len(indb)):
267	unit = Units[indb][i]+Tunit
268	if np.any(unit):
269	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
270	else:
271	Topstr = str(Top)
272	newBond = [[Oid,Tid],['1',Topstr],bond,0.01]
273	if newBond not in bondRestData['Bonds']:
274	bondRestData['Bonds'].append(newBond)
275	finally:
276	dlg.Destroy()
277	UpdateBondRestr(bondRestData)
278
279	def AddAABondRestraint(bondRestData):
280	macro = getMacroFile('bond')
281	if not macro:
282	return
283	macStr = macro.readline()
284	atoms = zip(Names,Coords,Ids)
285
286	Factor = bondRestData['Range']
287	while macStr:
288	items = macStr.split()
289	if 'F' in items[0]:
290	restrData['Bond']['wtFactor'] = float(items[1])
291	elif 'S' in items[0]:
292	oIds = []
293	oCoords = []
294	tIds = []
295	tCoords = []
296	res = items[1]
297	dist = float(items[2])
298	esd = float(items[3])
299	oAtm,tAtm = items[4:6]
300	for Name,coords,Id in atoms:
301	names = Name.split()
302	if res == '*' or res in names[0]:
303	if oAtm == names[2]:
304	oIds.append(Id)
305	oCoords.append(np.array(coords))
306	if tAtm == names[2]:
307	tIds.append(Id)
308	tCoords.append(np.array(coords))
309	for i,[oId,oCoord] in enumerate(zip(oIds,oCoords)):
310	for tId,tCoord in zip(tIds,tCoords)[i:]:
311	obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2))
312	if dist/Factor < obsd < dist*Factor:
313	newBond = [[oId,tId],['1','1'],dist,esd]
314	if newBond not in bondRestData['Bonds']:
315	bondRestData['Bonds'].append(newBond)
316	macStr = macro.readline()
317	macro.close()
318	UpdateBondRestr(bondRestData)
319
320	def AddAngleRestraint(angleRestData):
321	Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii'])))
322	Lists = {'A-atom':[],'B-atom':[],'C-atom':[]}
323	for listName in ['A-atom','B-atom']:
324	dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] ,
325	'Select angle restraint '+listName,Names)
326	if dlg.ShowModal() == wx.ID_OK:
327	sel = dlg.GetSelections()
328	for x in sel:
329	if 'all' in Names[x]:
330	allType = Types[x]
331	for name,Type,coords,id in zip(Names,Types,Coords,Ids):
332	if Type == allType and 'all' not in name:
333	if 'A' in listName:
334	Lists[listName].append(Type)
335	else:
336	Lists[listName].append([id,Type,coords])
337	else:
338	if 'A' in listName:
339	Lists[listName].append(Types[x])
340	else:
341	Lists[listName].append([Ids[x],Types[x],Coords[x],])
342	else:
343	break
344	targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))]
345	if len(Lists['B-atom']):
346	value = 109.54
347	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f')
348	if dlg.ShowModal() == wx.ID_OK:
349	value = dlg.GetValue()
350	dlg.Destroy()
351
352	Factor = angleRestData['Range']
353	indices = (-2,-1,0,1,2)
354	Units = np.array([[h,k,l] for h in indices for k in indices for l in indices])
355	VectA = []
356	for Oid,Otype,Ocoord in Lists['B-atom']:
357	IndBlist = []
358	VectB = []
359	for Tid,Ttype,Tcoord in targAtoms:
360	result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
361	BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
362	AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
363	for Txyz,Top,Tunit in result:
364	Dx = (Txyz-Ocoord)+Units
365	dx = np.inner(Amat,Dx)
366	dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5)
367	IndB = ma.nonzero(ma.masked_greater(dist,BsumR))
368	if np.any(IndB):
369	for indb in IndB:
370	for i in range(len(indb)):
371	if str(dx.T[indb][i]) not in IndBlist:
372	IndBlist.append(str(dx.T[indb][i]))
373	unit = Units[indb][i]+Tunit
374	if np.any(unit):
375	Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2])
376	else:
377	Topstr = str(Top)
378	Dist = ma.getdata(dist[indb])[i]
379	if (Dist-AsumR) <= 0.:
380	VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist])
381	VectA.append(VectB)
382	for Vects in VectA:
383	for i,vecta in enumerate(Vects):
384	for vectb in Vects[:i]:
385	if vecta[3] in Lists['A-atom']:
386	ids = [vecta[4],vecta[0],vectb[4]]
387	ops = [vecta[5],vecta[1],vectb[5]]
388	angle = [ids,ops,value,1.0]
389	if angle not in angleRestData['Angles']:
390	angleRestData['Angles'].append(angle)
391	UpdateAngleRestr(angleRestData)
392
393	def AddAAAngleRestraint(angleRestData):
394	macro = getMacroFile('angle')
395	if not macro:
396	return
397	atoms = zip(Names,Ids)
398	macStr = macro.readline()
399	while macStr:
400	items = macStr.split()
401	if 'F' in items[0]:
402	restrData['Angle']['wtFactor'] = float(items[1])
403	elif 'S' in items[0]:
404	res = items[1]
405	value = float(items[2])
406	esd = float(items[3])
407	Atms = items[4:7]
408	pAtms = ['','','']
409	for i,atm in enumerate(Atms):
410	if '+' in atm:
411	pAtms[i] = atm.strip('+')
412	ids = np.array([0,0,0])
413	rNum = -1
414	for name,id in atoms:
415	names = name.split()
416	tNum = int(names[0].split(':')[0])
417	if res in names[0]:
418	try:
419	ipos = Atms.index(names[2])
420	ids[ipos] = id
421	except ValueError:
422	continue
423	elif res == '*':
424	try:
425	ipos = Atms.index(names[2])
426	if not np.all(ids):
427	rNum = int(names[0].split(':')[0])
428	ids[ipos] = id
429	except ValueError:
430	try:
431	if tNum == rNum+1:
432	ipos = pAtms.index(names[2])
433	ids[ipos] = id
434	except ValueError:
435	continue
436	if np.all(ids):
437	angle = [list(ids),['1','1','1'],value,esd]
438	if angle not in angleRestData['Angles']:
439	angleRestData['Angles'].append(angle)
440	ids = np.array([0,0,0])
441	macStr = macro.readline()
442	macro.close()
443	UpdateAngleRestr(angleRestData)
444
445	def AddPlaneRestraint(restrData):
446	ids = []
447	dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'],
448	'Select 4+ atoms',Names[iBeg:])
449	if dlg.ShowModal() == wx.ID_OK:
450	sel = dlg.GetSelections()
451	if len(sel) > 3:
452	for x in sel:
453	ids.append(Ids[x+iBeg])
454	ops = ['1' for i in range(len(sel))]
455	plane = [ids,ops,0.0,0.01]
456	if plane not in restrData['Planes']:
457	restrData['Planes'].append(plane)
458	else:
459	print '** ERROR - not enough atoms for a plane restraint - try again **'
460	UpdatePlaneRestr(restrData)
461
462	def AddAAPlaneRestraint(planeRestData):
463	macro = getMacroFile('plane')
464	if not macro:
465	return
466	atoms = zip(Names,Ids)
467	macStr = macro.readline()
468	while macStr:
469	items = macStr.split()
470	if 'F' in items[0]:
471	restrData['Plane']['wtFactor'] = float(items[1])
472	elif 'S' in items[0]:
473	res = items[1]
474	esd = float(items[2])
475	Atms = items[3:]
476	pAtms = ['' for i in Atms]
477	for i,atm in enumerate(Atms):
478	if '+' in atm:
479	pAtms[i] = atm.strip('+')
480	rNum = -1
481	ids = np.zeros(len(Atms))
482	ops = ['1' for i in range(len(Atms))]
483	for name,id in atoms:
484	names = name.split()
485	tNum = int(names[0].split(':')[0])
486	if res in names[0]:
487	try:
488	ipos = Atms.index(names[2])
489	ids[ipos] = id
490	except ValueError:
491	continue
492	elif res == '*':
493	try:
494	ipos = Atms.index(names[2])
495	if not np.all(ids):
496	rNum = int(names[0].split(':')[0])
497	ids[ipos] = id
498	except ValueError:
499	try:
500	if tNum == rNum+1:
501	ipos = pAtms.index(names[2])
502	ids[ipos] = id
503	except ValueError:
504	continue
505	if np.all(ids):
506	plane = [list(ids),ops,0.0,esd]
507	if plane not in planeRestData['Planes']:
508	planeRestData['Planes'].append(plane)
509	ids = np.zeros(len(Atms))
510	macStr = macro.readline()
511	macro.close()
512	UpdatePlaneRestr(planeRestData)
513
514	def AddAAChiralRestraint(chiralRestData):
515	macro = getMacroFile('chiral')
516	if not macro:
517	return
518	atoms = zip(Names,Ids)
519	macStr = macro.readline()
520	while macStr:
521	items = macStr.split()
522	if 'F' in items[0]:
523	restrData['Chiral']['wtFactor'] = float(items[1])
524	elif 'S' in items[0]:
525	res = items[1]
526	value = float(items[2])
527	esd = float(items[3])
528	Atms = items[4:8]
529	ids = np.array([0,0,0,0])
530	for name,id in atoms:
531	names = name.split()
532	if res in names[0]:
533	try:
534	ipos = Atms.index(names[2])
535	ids[ipos] = id
536	except ValueError:
537	pass
538	if np.all(ids):
539	chiral = [list(ids),['1','1','1','1'],value,esd]
540	if chiral not in chiralRestData['Volumes']:
541	chiralRestData['Volumes'].append(chiral)
542	ids = np.array([0,0,0,0])
543	macStr = macro.readline()
544	macro.close()
545	UpdateChiralRestr(chiralRestData)
546
547	def makeChains(Names,Ids):
548	Chains = {}
549	atoms = zip(Names,Ids)
550	for name,id in atoms:
551	items = name.split()
552	rnum,res = items[0].split(':')
553	if items[1] not in Chains:
554	Residues = {}
555	Chains[items[1]] = Residues
556	if int(rnum) not in Residues:
557	Residues[int(rnum)] = []
558	Residues[int(rnum)].append([res,items[2],id])
559	return Chains
560
561	def AddAATorsionRestraint(torsionRestData):
562	macro = getMacroFile('torsion')
563	if not macro:
564	return
565	Chains = makeChains(Names,Ids)
566	macStr = macro.readline()[:-1]
567	while macStr:
568	items = macStr.split()
569	if 'F' in items[0]:
570	restrData['Torsion']['wtFactor'] = float(items[1])
571	elif 'A' in items[0]:
572	name = items[10]
573	coeff = np.zeros(9)
574	for i,item in enumerate(items[1:10]):
575	coeff[i] = float(item)
576	torsionRestData['Coeff'][name] = coeff
577	elif 'S' in items[0]:
578	Name = items[1]
579	Res = items[2]
580	Esd = float(items[3])
581	Atms = items[4:8]
582	pAtms = ['','','','']
583	for i,atm in enumerate(Atms):
584	if '+' in atm:
585	pAtms[i] = atm.strip('+')
586	ids = np.array([0,0,0,0])
587	chains = Chains.keys()
588	chains.sort()
589	for chain in chains:
590	residues = Chains[chain].keys()
591	residues.sort()
592	for residue in residues:
593	if residue == residues[-1] and Res == '*':
594	continue
595	if Res != '*':
596	for res,name,id in Chains[chain][residue]:
597	if Res == res:
598	try:
599	ipos = Atms.index(name)
600	ids[ipos] = id
601	except ValueError:
602	continue
603	else:
604	try:
605	for res,name,id in Chains[chain][residue]:
606	try:
607	ipos = Atms.index(name)
608	ids[ipos] = id
609	except ValueError:
610	continue
611	for res,name,id in Chains[chain][residue+1]:
612	try:
613	ipos = pAtms.index(name)
614	ids[ipos] = id
615	except ValueError:
616	continue
617	except KeyError:
618	continue
619	if np.all(ids):
620	torsion = [list(ids),['1','1','1','1'],Name,Esd]
621	if torsion not in torsionRestData['Torsions']:
622	torsionRestData['Torsions'].append(torsion)
623	ids = np.array([0,0,0,0])
624	macStr = macro.readline()
625	macro.close()
626	UpdateTorsionRestr(torsionRestData)
627
628	def AddAARamaRestraint(ramaRestData):
629	macro = getMacroFile('Ramachandran')
630	if not macro:
631	return
632	Chains = makeChains(Names,Ids)
633	macStr = macro.readline()
634	while macStr:
635	items = macStr.split()
636	if 'F' in items[0]:
637	restrData['Rama']['wtFactor'] = float(items[1])
638	elif 'A' in items[0]:
639	nTerms = int(items[1])
640	name = items[2]
641	coeff = np.zeros((nTerms,6))
642	for i in range(nTerms):
643	macStr = macro.readline()
644	items = macStr.split()
645	for j,val in enumerate(items):
646	coeff[i][j] = float(val)
647	ramaRestData['Coeff'][name] = coeff
648	elif 'S' in items[0]:
649	Name = items[1]
650	Res = items[2]
651	Esd = float(items[3])
652	Atms = items[4:9]
653	mAtms = ['','','','','']
654	pAtms = ['','','','','']
655	for i,atm in enumerate(Atms):
656	if '+' in atm:
657	pAtms[i] = atm.strip('+')
658	elif '-' in atm:
659	mAtms[i] = atm.strip('-')
660	ids = np.array([0,0,0,0,0])
661	chains = Chains.keys()
662	chains.sort()
663	for chain in chains:
664	residues = Chains[chain].keys()
665	residues.sort()
666	if not (any(mAtms) or any(pAtms)):
667	for residue in residues:
668	for res,name,id in Chains[chain][residue]:
669	if Res == res:
670	try:
671	ipos = Atms.index(name)
672	ids[ipos] = id
673	except ValueError:
674	continue
675	if np.all(ids):
676	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
677	if rama not in ramaRestData['Ramas']:
678	ramaRestData['Ramas'].append(rama)
679	ids = np.array([0,0,0,0,0])
680	else:
681	for residue in residues[1:-1]:
682	try:
683	for res,name,id in Chains[chain][residue-1]:
684	try:
685	ipos = mAtms.index(name)
686	ids[ipos] = id
687	except ValueError:
688	continue
689	for res,name,id in Chains[chain][residue+1]:
690	try:
691	ipos = pAtms.index(name)
692	ids[ipos] = id
693	except ValueError:
694	continue
695	for res,name,id in Chains[chain][residue]:
696	if Res == res:
697	try:
698	ipos = Atms.index(name)
699	ids[ipos] = id
700	except ValueError:
701	continue
702	if np.all(ids):
703	rama = [list(ids),['1','1','1','1','1'],Name,Esd]
704	if rama not in ramaRestData['Ramas']:
705	ramaRestData['Ramas'].append(rama)
706	ids = np.array([0,0,0,0,0])
707	except KeyError:
708	continue
709	macStr = macro.readline()
710	macro.close()
711	UpdateRamaRestr(ramaRestData)
712
713	def AddChemCompRestraint(chemcompRestData):
714	ids = []
715	factors = []
716	dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'],
717	'Select atoms',Names)
718	if dlg.ShowModal() == wx.ID_OK:
719	sel = dlg.GetSelections()
720	for x in sel:
721	if 'all' in Names[x]:
722	allType = Types[x]
723	for name,Type,id in zip(Names,Types,Ids):
724	if Type == allType and 'all' not in name:
725	ids.append(id)
726	factors.append(1.0)
727	else:
728	ids.append(Ids[x])
729	factors.append(1.0)
730	dlg.Destroy()
731	if len(ids) > 0:
732	value = 1.0
733	dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f')
734	if dlg.ShowModal() == wx.ID_OK:
735	value = dlg.GetValue()
736	comp = [ids,factors,value,0.01]
737	if comp not in chemcompRestData['Sites']:
738	chemcompRestData['Sites'].append(comp)
739	UpdateChemcompRestr(chemcompRestData)
740	else:
741	print '** ERROR - not enough atoms for a composition restraint - try again **'
742
743	def AddTextureRestraint(textureRestData):
744	dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','')
745	if dlg.ShowModal() == wx.ID_OK:
746	text = dlg.GetValue()
747	vals = text.split()
748	try:
749	hkl = [int(vals[i]) for i in range(3)]
750	texture = [hkl,24,0.01,False,1.0]
751	if texture not in textureRestData['HKLs']:
752	textureRestData['HKLs'].append(texture)
753	UpdateTextureRestr(textureRestData)
754	except (ValueError,IndexError):
755	print '** ERROR - bad input of h k l - try again **'
756	dlg.Destroy()
757
758	def WtBox(wind,restData):
759	if 'Range' not in restData: restData['Range'] = 1.1 #patch
760
761	def OnUseData(event):
762	Obj = event.GetEventObject()
763	restData['Use'] = Obj.GetValue()
764
765	wtBox = wx.BoxSizer(wx.HORIZONTAL)
766	wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor: '),0,wx.ALIGN_CENTER_VERTICAL)
767	wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float)
768	wtBox.Add(wtfactor,0,wx.ALIGN_CENTER_VERTICAL)
769	useData = wx.CheckBox(wind,-1,label=' Use?')
770	useData.Bind(wx.EVT_CHECKBOX, OnUseData)
771	useData.SetValue(restData['Use'])
772	wtBox.Add(useData,0,wx.ALIGN_CENTER_VERTICAL)
773	if 'Bonds' in restData or 'Angles' in restData:
774	wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,wx.ALIGN_CENTER_VERTICAL)
775	sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float)
776	wtBox.Add(sRange,0,wx.ALIGN_CENTER_VERTICAL)
777	wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,wx.ALIGN_CENTER_VERTICAL)
778	return wtBox
779
780	def OnRowSelect(event):
781	r,c = event.GetRow(),event.GetCol()
782	Obj = event.GetEventObject()
783	if r < 0 and c < 0:
784	if Obj.IsSelection():
785	Obj.ClearSelection()
786	else:
787	for row in range(Obj.GetNumberRows()):
788	Obj.SelectRow(row,True)
789	elif c < 0: #only row clicks
790	if event.ControlDown():
791	if r in Obj.GetSelectedRows():
792	Obj.DeselectRow(r)
793	else:
794	Obj.SelectRow(r,True)
795	elif event.ShiftDown():
796	indxs = Obj.GetSelectedRows()
797	Obj.ClearSelection()
798	ibeg = 0
799	if indxs:
800	ibeg = indxs[-1]
801	for row in range(ibeg,r+1):
802	Obj.SelectRow(row,True)
803	else:
804	Obj.ClearSelection()
805	Obj.SelectRow(r,True)
806
807
808	def UpdateBondRestr(bondRestData):
809
810	def OnCellChange(event):
811	r,c = event.GetRow(),event.GetCol()
812	try:
813	new = float(bondTable.GetValue(r,c))
814	if new <= 0.:
815	raise ValueError
816	bondRestData['Bonds'][r][c] = new
817	except ValueError:
818	pass
819	wx.CallAfter(UpdateBondRestr,bondRestData)
820
821	def OnChangeValue(event):
822	rows = GetSelectedRows(Bonds)
823	if not rows:
824	return
825	Bonds.ClearSelection()
826	val = bondList[rows[0]][2]
827	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f')
828	if dlg.ShowModal() == wx.ID_OK:
829	parm = dlg.GetValue()
830	for r in rows:
831	bondRestData['Bonds'][r][2] = parm
832	dlg.Destroy()
833	UpdateBondRestr(bondRestData)
834
835	def OnChangeEsd(event):
836	rows = GetSelectedRows(Bonds)
837	if not rows:
838	return
839	Bonds.ClearSelection()
840	val = bondList[rows[0]][3]
841	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f')
842	if dlg.ShowModal() == wx.ID_OK:
843	parm = dlg.GetValue()
844	for r in rows:
845	bondRestData['Bonds'][r][3] = parm
846	dlg.Destroy()
847	UpdateBondRestr(bondRestData)
848
849	def OnDeleteRestraint(event):
850	rows = GetSelectedRows(Bonds)
851	if not rows:
852	return
853	Bonds.ClearSelection()
854	rows.sort()
855	rows.reverse()
856	for row in rows:
857	bondList.remove(bondList[row])
858	UpdateBondRestr(bondRestData)
859
860	BondRestr.DestroyChildren()
861	# if BondRestr.GetSizer():
862	# BondRestr.GetSizer().Clear(True)
863	mainSizer = wx.BoxSizer(wx.VERTICAL)
864	mainSizer.Add((5,5),0)
865	mainSizer.Add(WtBox(BondRestr,bondRestData),0,wx.ALIGN_CENTER_VERTICAL)
866
867	bondList = bondRestData['Bonds']
868	if len(bondList) and len(bondList[0]) == 6: #patch
869	bondList = bondRestData['Bonds'] = []
870	if len(bondList):
871	table = []
872	rowLabels = []
873	bad = []
874	chisq = 0.
875	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',]
876	if 'macro' in General['Type']:
877	colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig']
878	for i,[indx,ops,obs,esd] in enumerate(bondList):
879	try:
880	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
881	name = ''
882	for atom in atoms:
883	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
884	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
885	calc = G2mth.getRestDist(XYZ,Amat)
886	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
887	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
888	rowLabels.append(str(i))
889	except KeyError:
890	print '** WARNING - missing atom - restraint deleted **'
891	bad.append(i)
892	else:
893	colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig']
894	for i,[indx,ops,obs,esd] in enumerate(bondList):
895	try:
896	names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
897	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
898	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
899	calc = G2mth.getRestDist(XYZ,Amat)
900	chisq += bondRestData['wtFactor']((obs-calc)/esd)*2
901	table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd])
902	rowLabels.append(str(i))
903	except KeyError:
904	print '** WARNING - missing atom - restraint deleted **'
905	bad.append(i)
906	if len(bad):
907	bad.reverse()
908	for ibad in bad:
909	del bondList[ibad]
910	if len(bondList):
911	bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
912	Bonds = G2G.GSGrid(BondRestr)
913	Bonds.SetTable(bondTable, True)
914	Bonds.AutoSizeColumns(False)
915	for r in range(len(bondList)):
916	for c in [0,1,4]:
917	Bonds.SetReadOnly(r,c,True)
918	Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
919	Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
920	Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
921	G2frame.dataWindow.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
922	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
923	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
924	mainSizer.Add(wx.StaticText(BondRestr,-1,
925	'Bond restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
926	%(chisq,chisq/len(bondList))),0,wx.ALIGN_CENTER_VERTICAL)
927	mainSizer.Add(Bonds,0,)
928	else:
929	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
930	else:
931	mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,)
932
933	BondRestr.SetSizer(mainSizer)
934	#Size = mainSizer.GetMinSize()
935	#print 'BondRestr',Size
936	#Size = mainSizer.Fit(BondRestr)
937	#Size[0] = 600
938	#Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
939	#BondRestr.SetSize(Size)
940	#Size[0] += 40
941	#BondRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
942	#BondRestr.Scroll(0,0)
943	G2phsGUI.SetPhaseWindow(BondRestr,mainSizer,Scroll=0)
944
945	def UpdateAngleRestr(angleRestData):
946
947	def OnCellChange(event):
948	r,c = event.GetRow(),event.GetCol()
949	try:
950	new = float(angleTable.GetValue(r,c))
951	if new <= 0. or new > 180.:
952	raise ValueError
953	angleRestData['Angles'][r][c] = new
954	except ValueError:
955	pass
956	wx.CallAfter(UpdateAngleRestr,angleRestData)
957
958	def OnChangeValue(event):
959	rows = GetSelectedRows(Angles)
960	if not rows:
961	return
962	Angles.ClearSelection()
963	val = angleList[rows[0]][2]
964	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f')
965	if dlg.ShowModal() == wx.ID_OK:
966	parm = dlg.GetValue()
967	for r in rows:
968	angleRestData['Angles'][r][2] = parm
969	dlg.Destroy()
970	UpdateAngleRestr(angleRestData)
971
972	def OnChangeEsd(event):
973	rows = GetSelectedRows(Angles)
974	if not rows:
975	return
976	Angles.ClearSelection()
977	val = angleList[rows[0]][3]
978	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f')
979	if dlg.ShowModal() == wx.ID_OK:
980	parm = dlg.GetValue()
981	for r in rows:
982	angleRestData['Angles'][r][3] = parm
983	dlg.Destroy()
984	UpdateAngleRestr(angleRestData)
985
986	def OnDeleteRestraint(event):
987	rows = GetSelectedRows(Angles)
988	if not rows:
989	return
990	rows.sort()
991	rows.reverse()
992	for row in rows:
993	angleList.remove(angleList[row])
994	UpdateAngleRestr(angleRestData)
995
996	AngleRestr.DestroyChildren()
997	# if AngleRestr.GetSizer():
998	# AngleRestr.GetSizer().Clear(True)
999	mainSizer = wx.BoxSizer(wx.VERTICAL)
1000	mainSizer.Add((5,5),0)
1001	mainSizer.Add(WtBox(AngleRestr,angleRestData),0,wx.ALIGN_CENTER_VERTICAL)
1002
1003	angleList = angleRestData['Angles']
1004	if len(angleList):
1005	table = []
1006	rowLabels = []
1007	bad = []
1008	chisq = 0.
1009	Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',]
1010	if 'macro' in General['Type']:
1011	colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig']
1012	for i,[indx,ops,obs,esd] in enumerate(angleList):
1013	try:
1014	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1015	name = ''
1016	for atom in atoms:
1017	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1018	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1019	calc = G2mth.getRestAngle(XYZ,Amat)
1020	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1021	table.append([name[:-3],calc,obs,esd,(obs-calc)/esd])
1022	rowLabels.append(str(i))
1023	except KeyError:
1024	print '** WARNING - missing atom - restraint deleted **'
1025	bad.append(i)
1026	else:
1027	colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig']
1028	for i,[indx,ops,obs,esd] in enumerate(angleList):
1029	try:
1030	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1031	name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \
1032	'+('+ops[2]+')'
1033	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1034	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1035	calc = G2mth.getRestAngle(XYZ,Amat)
1036	chisq += angleRestData['wtFactor']((obs-calc)/esd)*2
1037	table.append([name,calc,obs,esd,(obs-calc)/esd])
1038	rowLabels.append(str(i))
1039	except KeyError:
1040	print '** WARNING - missing atom - restraint deleted **'
1041	bad.append(i)
1042	if len(bad):
1043	bad.reverse()
1044	for ibad in bad:
1045	del angleList[ibad]
1046	if len(angleList):
1047	angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1048	Angles = G2G.GSGrid(AngleRestr)
1049	Angles.SetTable(angleTable, True)
1050	Angles.AutoSizeColumns(False)
1051	for r in range(len(angleList)):
1052	for c in [0,1,4]:
1053	Angles.SetReadOnly(r,c,True)
1054	Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1055	Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1056	Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1057	G2frame.dataWindow.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1058	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1059	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1060	mainSizer.Add(wx.StaticText(AngleRestr,-1,
1061	'Angle restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1062	%(chisq,chisq/len(angleList))),0,wx.ALIGN_CENTER_VERTICAL)
1063	mainSizer.Add(Angles,0,)
1064	else:
1065	mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),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(AngleRestr)
1071	Size[0] = 600
1072	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1073	AngleRestr.SetSize(Size)
1074	AngleRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1075
1076	def UpdatePlaneRestr(planeRestData):
1077
1078	items = G2frame.dataWindow.RestraintEdit.GetMenuItems()
1079	for item in items:
1080	if item.GetLabel() in ['Change value']:
1081	item.Enable(False)
1082
1083	def OnCellChange(event):
1084	r,c = event.GetRow(),event.GetCol()
1085	try:
1086	new = float(planeTable.GetValue(r,c))
1087	if new <= 0.:
1088	raise ValueError
1089	planeRestData['Planes'][r][c] = new
1090	except ValueError:
1091	pass
1092	wx.CallAfter(UpdatePlaneRestr,planeRestData)
1093
1094	def OnChangeEsd(event):
1095	rows = GetSelectedRows(Planes)
1096	if not rows:
1097	return
1098	Planes.ClearSelection()
1099	val = planeList[rows[0]][3]
1100	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f')
1101	if dlg.ShowModal() == wx.ID_OK:
1102	parm = dlg.GetValue()
1103	for r in rows:
1104	planeRestData['Planes'][r][3] = parm
1105	dlg.Destroy()
1106	UpdatePlaneRestr(planeRestData)
1107
1108	def OnDeleteRestraint(event):
1109	rows = GetSelectedRows(Planes)
1110	if not rows:
1111	return
1112	rows.sort()
1113	rows.reverse()
1114	for row in rows:
1115	planeList.remove(planeList[row])
1116	UpdatePlaneRestr(planeRestData)
1117
1118	PlaneRestr.DestroyChildren()
1119	# if PlaneRestr.GetSizer():
1120	# PlaneRestr.GetSizer().Clear(True)
1121	mainSizer = wx.BoxSizer(wx.VERTICAL)
1122	mainSizer.Add((5,5),0)
1123	mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,wx.ALIGN_CENTER_VERTICAL)
1124
1125	planeList = planeRestData['Planes']
1126	if len(planeList):
1127	table = []
1128	rowLabels = []
1129	bad = []
1130	chisq = 0.
1131	Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',]
1132	if 'macro' in General['Type']:
1133	colLabels = ['(res) atom','calc','target','esd']
1134	for i,[indx,ops,obs,esd] in enumerate(planeList):
1135	try:
1136	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1137	name = ''
1138	for a,atom in enumerate(atoms):
1139	name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - '
1140	if (a+1)%3 == 0:
1141	name += '\n'
1142	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1143	calc = G2mth.getRestPlane(XYZ,Amat)
1144	chisq += planeRestData['wtFactor']((calc)/esd)*2
1145	table.append([name[:-3],calc,obs,esd])
1146	rowLabels.append(str(i))
1147	except KeyError:
1148	print '** WARNING - missing atom - restraint deleted **'
1149	bad.append(i)
1150	else:
1151	colLabels = ['atom+SymOp','calc','target','esd']
1152	for i,[indx,ops,obs,esd] in enumerate(planeList):
1153	try:
1154	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1155	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1156	XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
1157	calc = G2mth.getRestPlane(XYZ,Amat)
1158	chisq += planeRestData['wtFactor']((calc)/esd)*2
1159	name = ''
1160	for a,atom in enumerate(atoms):
1161	name += atom+'+ ('+ops[a]+'),'
1162	if (a+1)%3 == 0:
1163	name += '\n'
1164	table.append([name[:-1],calc,obs,esd])
1165	rowLabels.append(str(i))
1166	except KeyError:
1167	print '** WARNING - missing atom - restraint deleted **'
1168	bad.append(i)
1169	if len(bad):
1170	bad.reverse()
1171	for ibad in bad:
1172	del planeList[ibad]
1173	if len(planeList):
1174	planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1175	Planes = G2G.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.dataWindow.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1186	G2frame.dataWindow.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	else:
1194	mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,)
1195
1196	PlaneRestr.SetSizer(mainSizer)
1197	Size = mainSizer.Fit(PlaneRestr)
1198	Size[0] = 600
1199	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1200	PlaneRestr.SetSize(Size)
1201	PlaneRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1202
1203	def UpdateChiralRestr(chiralRestData):
1204
1205	def OnCellChange(event):
1206	r,c = event.GetRow(),event.GetCol()
1207	try:
1208	new = float(volumeTable.GetValue(r,c))
1209	if new <= 0.:
1210	raise ValueError
1211	chiralRestData['Volumes'][r][c] = new
1212	except ValueError:
1213	pass
1214	wx.CallAfter(UpdateChiralRestr,chiralRestData)
1215
1216	def OnDeleteRestraint(event):
1217	rows = GetSelectedRows(Volumes)
1218	if not rows:
1219	return
1220	rows.sort()
1221	rows.reverse()
1222	for row in rows:
1223	volumeList.remove(volumeList[row])
1224	UpdateChiralRestr(chiralRestData)
1225
1226	def OnChangeValue(event):
1227	rows = GetSelectedRows(Volumes)
1228	if not rows:
1229	return
1230	Volumes.ClearSelection()
1231	val = volumeList[rows[0]][2]
1232	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f')
1233	if dlg.ShowModal() == wx.ID_OK:
1234	parm = dlg.GetValue()
1235	for r in rows:
1236	chiralRestData['Volumes'][r][2] = parm
1237	dlg.Destroy()
1238	UpdateChiralRestr(chiralRestData)
1239
1240	def OnChangeEsd(event):
1241	rows = GetSelectedRows(Volumes)
1242	if not rows:
1243	return
1244	Volumes.ClearSelection()
1245	val = volumeList[rows[0]][3]
1246	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f')
1247	if dlg.ShowModal() == wx.ID_OK:
1248	parm = dlg.GetValue()
1249	for r in rows:
1250	chiralRestData['Volumes'][r][3] = parm
1251	dlg.Destroy()
1252	UpdateChiralRestr(chiralRestData)
1253
1254	ChiralRestr.DestroyChildren()
1255	# if ChiralRestr.GetSizer():
1256	# ChiralRestr.GetSizer().Clear(True)
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','target','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','target','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	if len(volumeList):
1305	volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1306	Volumes = G2G.GSGrid(ChiralRestr)
1307	Volumes.SetTable(volumeTable, True)
1308	Volumes.AutoSizeColumns(False)
1309	for r in range(len(volumeList)):
1310	for c in [0,1,4]:
1311	Volumes.SetReadOnly(r,c,True)
1312	Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1313	Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1314	Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1315	G2frame.dataWindow.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1316	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1317	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1318	mainSizer.Add(wx.StaticText(ChiralRestr,-1,
1319	'Chiral volume restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1320	%(chisq,chisq/len(volumeList))),0,wx.ALIGN_CENTER_VERTICAL)
1321	mainSizer.Add(Volumes,0,)
1322	else:
1323	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1324	else:
1325	mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,)
1326
1327	ChiralRestr.SetSizer(mainSizer)
1328	Size = mainSizer.Fit(ChiralRestr)
1329	Size[0] = 600
1330	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1331	ChiralRestr.SetSize(Size)
1332	ChiralRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1333
1334	def UpdateTorsionRestr(torsionRestData):
1335
1336	def OnCellChange(event):
1337	r,c = event.GetRow(),event.GetCol()
1338	try:
1339	new = float(torsionTable.GetValue(r,c))
1340	if new <= 0. or new > 5.:
1341	raise ValueError
1342	torsionRestData['Torsions'][r][3] = new #only esd is editable
1343	except ValueError:
1344	pass
1345	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1346
1347	def OnDeleteRestraint(event):
1348	rows = GetSelectedRows(TorsionRestr.Torsions)
1349	if not rows:
1350	return
1351	rows.sort()
1352	rows.reverse()
1353	for row in rows:
1354	torsionList.remove(torsionList[row])
1355	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1356
1357	def OnChangeEsd(event):
1358	rows = GetSelectedRows(TorsionRestr.Torsions)
1359	if not rows:
1360	return
1361	TorsionRestr.Torsions.ClearSelection()
1362	val = torsionList[rows[0]][4]
1363	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f')
1364	if dlg.ShowModal() == wx.ID_OK:
1365	parm = dlg.GetValue()
1366	for r in rows:
1367	torsionRestData['Torsions'][r][4] = parm
1368	dlg.Destroy()
1369	wx.CallAfter(UpdateTorsionRestr,torsionRestData)
1370
1371	TorsionRestr.DestroyChildren()
1372	# if TorsionRestr.GetSizer():
1373	# TorsionRestr.GetSizer().Clear(True)
1374	mainSizer = wx.BoxSizer(wx.VERTICAL)
1375	mainSizer.Add((5,5),0)
1376	mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL)
1377
1378	coeffDict = torsionRestData['Coeff']
1379	torsionList = torsionRestData['Torsions']
1380	if len(torsionList):
1381	table = []
1382	rowLabels = []
1383	bad = []
1384	chisq = 0.
1385	Types = 2[wg.GRID_VALUE_STRING,]+4[wg.GRID_VALUE_FLOAT+':10,2',]
1386	if 'macro' in General['Type']:
1387	colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd']
1388	for i,[indx,ops,cofName,esd] in enumerate(torsionList):
1389	try:
1390	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1391	name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')'
1392	for atom in atoms:
1393	name += ' '+atom[3]
1394	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1395	tor = G2mth.getRestTorsion(XYZ,Amat)
1396	restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
1397	chisq += torsionRestData['wtFactor'](restr/esd)*2
1398	table.append([name,cofName,tor,calc,restr,esd])
1399	rowLabels.append(str(i))
1400	except KeyError:
1401	print '** WARNING - missing atom - restraint deleted **'
1402	bad.append(i)
1403	if len(bad):
1404	bad.reverse()
1405	for ibad in bad:
1406	del torsionList[ibad]
1407	if len(torsionList):
1408	torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1409	TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr)
1410	TorsionRestr.Torsions.SetTable(torsionTable, True)
1411	TorsionRestr.Torsions.AutoSizeColumns(False)
1412	for r in range(len(torsionList)):
1413	for c in range(5):
1414	TorsionRestr.Torsions.SetReadOnly(r,c,True)
1415	TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1416	TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1417	TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1418	G2frame.dataWindow.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1419	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1420	mainSizer.Add(wx.StaticText(TorsionRestr,-1,
1421	'Torsion restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1422	%(chisq,chisq/len(torsionList))),0,wx.ALIGN_CENTER_VERTICAL)
1423	mainSizer.Add(TorsionRestr.Torsions,0,)
1424
1425	mainSizer.Add((5,5))
1426	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1427	table = []
1428	rowLabels = []
1429	Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',]
1430	colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C']
1431	for item in coeffDict:
1432	rowLabels.append(item)
1433	table.append(coeffDict[item])
1434	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1435	Coeff = G2G.GSGrid(TorsionRestr)
1436	Coeff.SetTable(coeffTable, True)
1437	Coeff.AutoSizeColumns(False)
1438	for r in range(len(coeffDict)):
1439	for c in range(9):
1440	Coeff.SetReadOnly(r,c,True)
1441	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1442	mainSizer.Add(Coeff,0,)
1443	else:
1444	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1445	else:
1446	mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,)
1447
1448	TorsionRestr.SetSizer(mainSizer)
1449	Size = mainSizer.Fit(TorsionRestr)
1450	Size[0] = 600
1451	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1452	TorsionRestr.SetSize(Size)
1453	TorsionRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1454
1455	def UpdateRamaRestr(ramaRestData):
1456
1457	def OnCellChange(event):
1458	r,c = event.GetRow(),event.GetCol()
1459	try:
1460	new = float(ramaTable.GetValue(r,c))
1461	if new <= 0. or new > 5.:
1462	raise ValueError
1463	ramaRestData['Ramas'][r][4] = new #only esd is editable
1464	except ValueError:
1465	pass
1466	wx.CallAfter(UpdateRamaRestr,ramaRestData)
1467
1468	def OnDeleteRestraint(event):
1469	rows = GetSelectedRows(RamaRestr.Ramas)
1470	if not rows:
1471	return
1472	rows.sort()
1473	rows.reverse()
1474	for row in rows:
1475	ramaList.remove(ramaList[row])
1476	UpdateRamaRestr(ramaRestData)
1477
1478	def OnChangeEsd(event):
1479	rows = GetSelectedRows(RamaRestr.Ramas)
1480	if not rows:
1481	return
1482	RamaRestr.Ramas.ClearSelection()
1483	val = ramaList[rows[0]][4]
1484	dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f')
1485	if dlg.ShowModal() == wx.ID_OK:
1486	parm = dlg.GetValue()
1487	for r in rows:
1488	ramaRestData['Ramas'][r][4] = parm
1489	dlg.Destroy()
1490	UpdateRamaRestr(ramaRestData)
1491
1492	RamaRestr.DestroyChildren()
1493	# if RamaRestr.GetSizer():
1494	# RamaRestr.GetSizer().Clear(True)
1495	mainSizer = wx.BoxSizer(wx.VERTICAL)
1496	mainSizer.Add((5,5),0)
1497	mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL)
1498
1499	ramaList = ramaRestData['Ramas']
1500	coeffDict = ramaRestData['Coeff']
1501	if len(ramaList):
1502	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL)
1503	table = []
1504	rowLabels = []
1505	bad = []
1506	chisq = 0.
1507	Types = 2[wg.GRID_VALUE_STRING,]+5[wg.GRID_VALUE_FLOAT+':10,2',]
1508	if 'macro' in General['Type']:
1509	colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd']
1510	for i,[indx,ops,cofName,esd] in enumerate(ramaList):
1511	try:
1512	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4)
1513	name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')'
1514	for atom in atoms:
1515	name += ' '+atom[3]
1516	XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3))
1517	phi,psi = G2mth.getRestRama(XYZ,Amat)
1518	restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])
1519	chisq += ramaRestData['wtFactor'](restr/esd)*2
1520	table.append([name,cofName,phi,psi,calc,restr,esd])
1521	rowLabels.append(str(i))
1522	except KeyError:
1523	print '** WARNING - missing atom - restraint deleted **'
1524	bad.append(i)
1525	if len(bad):
1526	bad.reverse()
1527	for ibad in bad:
1528	del ramaList[ibad]
1529	if len(ramaList):
1530	ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1531	RamaRestr.Ramas = G2G.GSGrid(RamaRestr)
1532	RamaRestr.Ramas.SetTable(ramaTable, True)
1533	RamaRestr.Ramas.AutoSizeColumns(False)
1534	for r in range(len(ramaList)):
1535	for c in range(6):
1536	RamaRestr.Ramas.SetReadOnly(r,c,True)
1537	RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1538	RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1539	RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1540	G2frame.dataWindow.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1541	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD)
1542	mainSizer.Add(wx.StaticText(RamaRestr,-1,
1543	'Ramachandran restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1544	%(chisq,chisq/len(ramaList))),0,wx.ALIGN_CENTER_VERTICAL)
1545	mainSizer.Add(RamaRestr.Ramas,0,)
1546	else:
1547	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1548	else:
1549	mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,)
1550	mainSizer.Add((5,5))
1551	mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL)
1552	if len(coeffDict):
1553	table = []
1554	rowLabels = []
1555	Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',]
1556	colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)']
1557	for item in coeffDict:
1558	for i,term in enumerate(coeffDict[item]):
1559	rowLabels.append(item+' term:'+str(i))
1560	table.append(term)
1561	coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1562	Coeff = G2G.GSGrid(RamaRestr)
1563	Coeff.SetTable(coeffTable, True)
1564	Coeff.AutoSizeColumns(False)
1565	for r in range(Coeff.GetNumberRows()):
1566	for c in range(6):
1567	Coeff.SetReadOnly(r,c,True)
1568	Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1569	mainSizer.Add(Coeff,0,)
1570
1571	RamaRestr.SetSizer(mainSizer)
1572	Size = mainSizer.Fit(RamaRestr)
1573	Size[0] = 600
1574	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1575	RamaRestr.SetSize(Size)
1576	RamaRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1577
1578	def UpdateChemcompRestr(chemcompRestData):
1579
1580	def OnCellChange(event):
1581	r,c = event.GetRow(),event.GetCol()
1582	rowLabl = ChemComps.GetRowLabelValue(r)
1583	row = int(rowLabl.split(':')[1])
1584	if 'Restr' in rowLabl:
1585	try:
1586	new = float(chemcompTable.GetValue(r,c))
1587	chemcompRestData['Sites'][row][c-2] = new #obsd or esd
1588	except ValueError:
1589	pass
1590	else:
1591	try:
1592	new = float(chemcompTable.GetValue(r,c))
1593	id = int(rowLabl.split(':')[2])
1594	chemcompRestData['Sites'][row][1][id] = new #only factor
1595	except ValueError:
1596	pass
1597	wx.CallAfter(UpdateChemcompRestr,chemcompRestData)
1598
1599	def OnDeleteRestraint(event):
1600	#rows = GetSelectedRows()
1601	rows = ChemComps.GetSelectedRows()
1602	if not rows:
1603	return
1604	rowLabl = ChemComps.GetRowLabelValue(r)
1605	row = int(rowLabl.split(':')[1])
1606	if 'Restr' in rowLabl:
1607	del chemcompList[row]
1608	else:
1609	term = int(rowLabl.split(':')[2])
1610	del chemcompList[row][0][term]
1611	del chemcompList[row][1][term]
1612	UpdateChemcompRestr(chemcompRestData)
1613
1614	def OnChangeValue(event):
1615	rows = GetSelectedRows(ChemComps)
1616	if not rows:
1617	return
1618	ChemComps.ClearSelection()
1619	dlg = G2G.SingleFloatDialog(G2frame,'New value',
1620	'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f')
1621	if dlg.ShowModal() == wx.ID_OK:
1622	parm = dlg.GetValue()
1623	for r in rows:
1624	rowLabl = ChemComps.GetRowLabelValue(r)
1625	if 'term' in rowLabl:
1626	items = rowLabl.split(':')
1627	chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm
1628	dlg.Destroy()
1629	UpdateChemcompRestr(chemcompRestData)
1630
1631	ChemCompRestr.DestroyChildren()
1632	# if ChemCompRestr.GetSizer():
1633	# ChemCompRestr.GetSizer().Clear(True)
1634	mainSizer = wx.BoxSizer(wx.VERTICAL)
1635	mainSizer.Add((5,5),0)
1636	mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,wx.ALIGN_CENTER_VERTICAL)
1637	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1638	'NB: The chemical restraint sum is over the unit cell contents'),0,wx.ALIGN_CENTER_VERTICAL)
1639	mainSizer.Add((5,5),0)
1640
1641	chemcompList = chemcompRestData['Sites']
1642	if len(chemcompList):
1643	table = []
1644	rowLabels = []
1645	bad = []
1646	chisq = 0.
1647	Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',]
1648	colLabels = ['Atoms','mul*frac','factor','calc','target','esd']
1649	for i,[indx,factors,obs,esd] in enumerate(chemcompList):
1650	try:
1651	atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1)
1652	mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
1653	frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1))
1654	mulfrac = mul*frac
1655	calcs = mulfracfactors
1656	chisq += chemcompRestData['wtFactor']((obs-np.sum(calcs))/esd)*2
1657	for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
1658	table.append([atom,mf,fr,clc,'',''])
1659	rowLabels.append('term:'+str(i)+':'+str(iatm))
1660	table.append(['Sum','','',np.sum(calcs),obs,esd])
1661	rowLabels.append('Restr:'+str(i))
1662	except KeyError:
1663	print '** WARNING - missing atom - restraint deleted **'
1664	bad.append(i)
1665	if len(bad):
1666	bad.reverse()
1667	for ibad in bad:
1668	del chemcompList[ibad]
1669	if len(chemcompList):
1670	chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1671	ChemComps = G2G.GSGrid(ChemCompRestr)
1672	ChemComps.SetTable(chemcompTable, True)
1673	ChemComps.AutoSizeColumns(False)
1674	for r in range(chemcompTable.GetNumberRows()):
1675	for c in range(2):
1676	ChemComps.SetReadOnly(r,c,True)
1677	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1678	if 'Restr' in ChemComps.GetRowLabelValue(r):
1679	for c in range(4):
1680	ChemComps.SetReadOnly(r,c,True)
1681	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1682	for c in [1,2]:
1683	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1684	else:
1685	for c in [3,4,5]:
1686	ChemComps.SetReadOnly(r,c,True)
1687	ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True)
1688	for c in [4,5]:
1689	ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY)
1690
1691	ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1692	ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1693	G2frame.dataWindow.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1694	G2frame.dataWindow.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL)
1695	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,
1696	'Chemical composition restraints: sum(wt(delt/sig)^2) = %.2f, mean(wt(delt/sig)^2) = %.2f' \
1697	%(chisq,chisq/len(chemcompList))),0,wx.ALIGN_CENTER_VERTICAL)
1698	mainSizer.Add(ChemComps,0,)
1699	else:
1700	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1701	else:
1702	mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,)
1703
1704	ChemCompRestr.SetSizer(mainSizer)
1705	Size = mainSizer.Fit(ChemCompRestr)
1706	Size[0] = 600
1707	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1708	ChemCompRestr.SetSize(Size)
1709	ChemCompRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1710
1711	def UpdateTextureRestr(textureRestData):
1712
1713	def OnDeleteRestraint(event):
1714	rows = GetSelectedRows(Textures)
1715	if not rows:
1716	return
1717	rows.sort()
1718	rows.reverse()
1719	for row in rows:
1720	textureList.remove(textureList[row])
1721	wx.CallAfter(UpdateTextureRestr,textureRestData)
1722
1723	def OnCellChange(event):
1724	r,c = event.GetRow(),event.GetCol()
1725	try:
1726	if c == 1: #grid size
1727	new = int(textureTable.GetValue(r,c))
1728	if new < 6 or new > 24:
1729	raise ValueError
1730	elif c in [2,4]: #esds
1731	new = float(textureTable.GetValue(r,c))
1732	if new < -1. or new > 2.:
1733	raise ValueError
1734	else:
1735	new = textureTable.GetValue(r,c)
1736	textureRestData['HKLs'][r][c] = new
1737	except ValueError:
1738	pass
1739	wx.CallAfter(UpdateTextureRestr,textureRestData)
1740
1741	TextureRestr.DestroyChildren()
1742	mainSizer = wx.BoxSizer(wx.VERTICAL)
1743	mainSizer.Add((5,5),0)
1744	mainSizer.Add(WtBox(TextureRestr,textureRestData),0,wx.ALIGN_CENTER_VERTICAL)
1745	mainSizer.Add(wx.StaticText(TextureRestr,-1,
1746	'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n'
1747	' "unit esd" gives a bias toward a flatter polefigure'),0,wx.ALIGN_CENTER_VERTICAL)
1748	mainSizer.Add((5,5),0)
1749
1750	textureList = textureRestData['HKLs']
1751	if len(textureList):
1752	table = []
1753	rowLabels = []
1754	Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2',
1755	wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2']
1756	colLabels = ['HKL','grid','neg esd','use unit?','unit esd']
1757	for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList):
1758	table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2])
1759	rowLabels.append(str(i))
1760	textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1761	Textures = G2G.GSGrid(TextureRestr)
1762	Textures.SetTable(textureTable, True)
1763	Textures.AutoSizeColumns(False)
1764	for r in range(len(textureList)):
1765	Textures.SetReadOnly(r,0,True)
1766	Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True)
1767	if not textureTable.GetValue(r,3):
1768	Textures.SetReadOnly(r,4,True)
1769	Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True)
1770	Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY)
1771	Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect)
1772	Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange)
1773	G2frame.dataWindow.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE)
1774	mainSizer.Add(Textures,0,)
1775	else:
1776	mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,)
1777	TextureRestr.SetSizer(mainSizer)
1778	Size = mainSizer.Fit(TextureRestr)
1779	Size[0] = 600
1780	Size[1] = min(Size[1]+50,500) #make room for tab, but not too big
1781	TextureRestr.SetSize(Size)
1782	TextureRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1783
1784	def OnPageChanged(event):
1785	#print 'OnPageChanged'
1786	page = event.GetSelection()
1787	#G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1788	text = G2frame.restrBook.GetPageText(page)
1789	G2frame.dataWindow.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change value')
1790	if text == 'Bond':
1791	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1792	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1793	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1794	bondRestData = restrData['Bond']
1795	UpdateBondRestr(bondRestData)
1796	elif text == 'Angle':
1797	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1798	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1799	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1800	angleRestData = restrData['Angle']
1801	UpdateAngleRestr(angleRestData)
1802	elif text == 'Plane':
1803	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1804	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1805	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1806	planeRestData = restrData['Plane']
1807	UpdatePlaneRestr(planeRestData)
1808	elif text == 'Chiral':
1809	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1810	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1811	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1812	chiralRestData = restrData['Chiral']
1813	UpdateChiralRestr(chiralRestData)
1814	elif text == 'Torsion':
1815	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1816	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1817	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1818	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1819	torsionRestData = restrData['Torsion']
1820	UpdateTorsionRestr(torsionRestData)
1821	elif text == 'Ramachandran':
1822	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1823	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False)
1824	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False)
1825	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True)
1826	ramaRestData = restrData['Rama']
1827	UpdateRamaRestr(ramaRestData)
1828	wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName)
1829	elif text == 'Chem. comp.':
1830	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1831	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1832	G2frame.dataWindow.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change factor')
1833	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1834	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTCHANGEESD,False)
1835	chemcompRestData = restrData['ChemComp']
1836	UpdateChemcompRestr(chemcompRestData)
1837	elif text == 'Texture':
1838	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1839	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True)
1840	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True)
1841	textureRestData = restrData['Texture']
1842	UpdateTextureRestr(textureRestData)
1843	event.Skip()
1844
1845	# def RaisePage(event):
1846	# 'Respond to a "select tab" menu button'
1847	# # class PseudoEvent(object):
1848	# # def __init__(self,page): self.page = page
1849	# # def Skip(self): pass
1850	# # def GetSelection(self): return self.page
1851	# try:
1852	# i = tabIndex.get(event.GetId())
1853	# G2frame.restrBook.SetSelection(i)
1854	# #OnPageChanged(PseudoEvent(i))
1855	# except ValueError:
1856	# print('Unexpected event in RaisePage')
1857	#
1858	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
1859	#G2frame.SetLabel(G2frame.GetLabel().split('\|\|')[0]+' \|\| '+'restraints for '+phaseName)
1860	G2frame.SetTitle('restraints for '+phaseName)
1861	#G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1862	G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1863	G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL\|wx.EXPAND,1)
1864
1865	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,False)
1866	if len(Phases) > 1:
1867	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,True)
1868	G2frame.dataWindow.Bind(wx.EVT_MENU, OnSelectPhase, id=G2gd.wxID_RESTSELPHASE)
1869	G2frame.dataWindow.Bind(wx.EVT_MENU, OnAddRestraint, id=G2gd.wxID_RESTRAINTADD)
1870	if 'macro' in phasedata['General']['Type']:
1871	G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTADD,True)
1872	G2frame.dataWindow.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2gd.wxID_AARESTRAINTADD)
1873	G2frame.dataWindow.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2gd.wxID_AARESTRAINTPLOT)
1874
1875	# clear menu and menu pointers
1876
1877	txt = 'Bond'
1878	BondRestr = wx.ScrolledWindow(G2frame.restrBook)
1879	G2frame.restrBook.AddPage(BondRestr,txt)
1880
1881	txt = 'Angle'
1882	AngleRestr = wx.ScrolledWindow(G2frame.restrBook)
1883	G2frame.restrBook.AddPage(AngleRestr,txt)
1884
1885	txt = 'Plane'
1886	PlaneRestr = wx.ScrolledWindow(G2frame.restrBook)
1887	G2frame.restrBook.AddPage(PlaneRestr,txt)
1888
1889	txt = 'Chiral'
1890	ChiralRestr = wx.ScrolledWindow(G2frame.restrBook)
1891	G2frame.restrBook.AddPage(ChiralRestr,txt)
1892
1893	if 'macro' in General['Type']:
1894	txt = 'Torsion'
1895	TorsionRestr = wx.ScrolledWindow(G2frame.restrBook)
1896	G2frame.restrBook.AddPage(TorsionRestr,txt)
1897
1898	txt = 'Ramachandran'
1899	RamaRestr = wx.ScrolledWindow(G2frame.restrBook)
1900	G2frame.restrBook.AddPage(RamaRestr,txt)
1901
1902	txt = 'Chem. comp.'
1903	ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook)
1904	G2frame.restrBook.AddPage(ChemCompRestr,txt)
1905
1906	if General['SH Texture']['Order']:
1907	txt = 'Texture'
1908	TextureRestr = wx.ScrolledWindow(G2frame.restrBook)
1909	G2frame.restrBook.AddPage(TextureRestr,txt)
1910
1911	UpdateBondRestr(restrData['Bond'])
1912
1913	G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)

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