Context Navigation

source: branch/2frame/GSASIIconstrGUI.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
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 91.3 KB

Line
1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint 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/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 2909 2017-07-05 18:30:37Z toby $
9	########### SVN repository information ###################
10	'''
11	GSASIIconstrGUI: Constraint GUI routines
12	------------------------------------------
13
14	Used to define constraints and rigid bodies.
15
16	'''
17	import sys
18	import wx
19	import wx.grid as wg
20	import random as ran
21	import numpy as np
22	import numpy.ma as ma
23	import numpy.linalg as nl
24	import os.path
25	import GSASIIpath
26	GSASIIpath.SetVersionNumber("$Revision: 2909 $")
27	import GSASIIElem as G2elem
28	import GSASIIElemGUI as G2elemGUI
29	import GSASIIstrIO as G2stIO
30	import GSASIImapvars as G2mv
31	import GSASIImath as G2mth
32	import GSASIIlattice as G2lat
33	import GSASIIdataGUI as G2gd
34	import GSASIIctrlGUI as G2G
35	import GSASIIplot as G2plt
36	import GSASIIobj as G2obj
37	import GSASIIspc as G2spc
38	VERY_LIGHT_GREY = wx.Colour(235,235,235)
39
40	class MultiIntegerDialog(wx.Dialog):
41	'''Input a series of integers based on prompts
42	'''
43	def __init__(self,parent,title,prompts,values):
44	wx.Dialog.__init__(self,parent,-1,title,
45	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
46	self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw!
47	self.values = values
48	self.prompts = prompts
49	self.Draw()
50
51	def Draw(self):
52
53	def OnValItem(event):
54	event.Skip()
55	Obj = event.GetEventObject()
56	ind = Indx[Obj.GetId()]
57	try:
58	val = int(Obj.GetValue())
59	if val <= 0:
60	raise ValueError
61	except ValueError:
62	val = self.values[ind]
63	self.values[ind] = val
64	Obj.SetValue('%d'%(val))
65
66	self.panel.Destroy()
67	self.panel = wx.Panel(self)
68	mainSizer = wx.BoxSizer(wx.VERTICAL)
69	Indx = {}
70	for ival,[prompt,value] in enumerate(zip(self.prompts,self.values)):
71	mainSizer.Add(wx.StaticText(self.panel,-1,prompt),0,wx.ALIGN_CENTER)
72	valItem = wx.TextCtrl(self.panel,-1,value='%d'%(value),style=wx.TE_PROCESS_ENTER)
73	mainSizer.Add(valItem,0,wx.ALIGN_CENTER)
74	Indx[valItem.GetId()] = ival
75	valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
76	valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
77	OkBtn = wx.Button(self.panel,-1,"Ok")
78	OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
79	CancelBtn = wx.Button(self.panel,-1,'Cancel')
80	CancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
81	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
82	btnSizer.Add((20,20),1)
83	btnSizer.Add(OkBtn)
84	btnSizer.Add(CancelBtn)
85	btnSizer.Add((20,20),1)
86	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
87	self.panel.SetSizer(mainSizer)
88	self.panel.Fit()
89	self.Fit()
90
91	def GetValues(self):
92	return self.values
93
94	def OnOk(self,event):
95	parent = self.GetParent()
96	parent.Raise()
97	self.EndModal(wx.ID_OK)
98
99	def OnCancel(self,event):
100	parent = self.GetParent()
101	parent.Raise()
102	self.EndModal(wx.ID_CANCEL)
103
104	class ConstraintDialog(wx.Dialog):
105	'''Window to edit Constraint values
106	'''
107	def __init__(self,parent,title,text,data,separator='*',varname="",varyflag=False):
108	wx.Dialog.__init__(self,parent,-1,'Edit '+title,
109	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
110	self.data = data[:]
111	self.newvar = [varname,varyflag]
112	panel = wx.Panel(self)
113	mainSizer = wx.BoxSizer(wx.VERTICAL)
114	topLabl = wx.StaticText(panel,-1,text)
115	mainSizer.Add((10,10),1)
116	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
117	mainSizer.Add((10,10),1)
118	dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2)
119	self.OkBtn = wx.Button(panel,wx.ID_OK)
120	for id in range(len(self.data)):
121	lbl1 = lbl = str(self.data[id][1])
122	if lbl[-1] != '=': lbl1 = lbl + ' ' + separator + ' '
123	name = wx.StaticText(panel,wx.ID_ANY,lbl1,
124	style=wx.ALIGN_RIGHT)
125	scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0,
126	typeHint=float,
127	OKcontrol=self.DisableOK)
128	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
129	dataGridSizer.Add(scale,0,wx.RIGHT,3)
130	if ':' in lbl:
131	dataGridSizer.Add(
132	wx.StaticText(panel,-1,G2obj.fmtVarDescr(lbl)),
133	0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
134	else:
135	dataGridSizer.Add((-1,-1))
136	if title == 'New Variable':
137	name = wx.StaticText(panel,wx.ID_ANY,"New variable's\nname (optional)",
138	style=wx.ALIGN_CENTER)
139	scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0,
140	typeHint=str,notBlank=False)
141	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
142	dataGridSizer.Add(scale,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
143	self.refine = wx.CheckBox(panel,label='Refine?')
144	self.refine.SetValue(self.newvar[1]==True)
145	self.refine.Bind(wx.EVT_CHECKBOX, self.OnCheckBox)
146	dataGridSizer.Add(self.refine,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
147
148	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
149	self.OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
150	self.OkBtn.SetDefault()
151	cancelBtn = wx.Button(panel,wx.ID_CANCEL)
152	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
153	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
154	btnSizer.Add((20,20),1)
155	btnSizer.Add(self.OkBtn)
156	btnSizer.Add((20,20),1)
157	btnSizer.Add(cancelBtn)
158	btnSizer.Add((20,20),1)
159
160	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
161	panel.SetSizer(mainSizer)
162	panel.Fit()
163	self.Fit()
164	self.CenterOnParent()
165
166	def DisableOK(self,setting):
167	if setting:
168	self.OkBtn.Enable()
169	else:
170	self.OkBtn.Disable()
171
172	def OnCheckBox(self,event):
173	self.newvar[1] = self.refine.GetValue()
174
175	def OnOk(self,event):
176	parent = self.GetParent()
177	parent.Raise()
178	self.EndModal(wx.ID_OK)
179
180	def OnCancel(self,event):
181	parent = self.GetParent()
182	parent.Raise()
183	self.EndModal(wx.ID_CANCEL)
184
185	def GetData(self):
186	return self.data
187
188	################################################################################
189	##### Constraints
190	################################################################################
191
192	def UpdateConstraints(G2frame,data):
193	'''Called when Constraints tree item is selected.
194	Displays the constraints in the data window
195	'''
196	if not data:
197	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
198	if 'Global' not in data: #patch
199	data['Global'] = []
200	# DEBUG code ########################################
201	#import GSASIIconstrGUI
202	#reload(GSASIIconstrGUI)
203	#reload(G2obj)
204	#reload(G2stIO)
205	#import GSASIIstrMain
206	#reload(GSASIIstrMain)
207	#reload(G2mv)
208	#reload(G2gd)
209	###################################################
210	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
211	G2obj.IndexAllIds(Histograms,Phases)
212	##################################################################################
213	# patch: convert old-style (str) variables in constraints to G2VarObj objects
214	for key,value in data.items():
215	if key.startswith('_'): continue
216	j = 0
217	for cons in value:
218	#print cons # DEBUG
219	for i in range(len(cons[:-3])):
220	if type(cons[i][1]) is str:
221	cons[i][1] = G2obj.G2VarObj(cons[i][1])
222	j += 1
223	if j:
224	print str(key) + ': '+str(j)+' variable(s) as strings converted to objects'
225	##################################################################################
226	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
227	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
228	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
229	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
230	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','waveType','Vol','isMag',]
231	globalList = rbDict.keys()
232	globalList.sort()
233	try:
234	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
235	except KeyError:
236	G2frame.ErrorDialog('Constraint Error','You must run least squares at least once before setting constraints\n'+ \
237	'We suggest you refine scale factor first')
238	return
239
240	# create a list of the phase variables
241	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
242	phaseList = []
243	for item in phaseDict:
244	if item.split(':')[2] not in badPhaseParms:
245	phaseList.append(item)
246	phaseList.sort()
247	phaseAtNames = {}
248	phaseAtTypes = {}
249	TypeList = []
250	for item in phaseList:
251	Split = item.split(':')
252	if Split[2][:2] in ['AU','Af','dA','AM']:
253	Id = int(Split[0])
254	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
255	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
256	if phaseAtTypes[item] not in TypeList:
257	TypeList.append(phaseAtTypes[item])
258	else:
259	phaseAtNames[item] = ''
260	phaseAtTypes[item] = ''
261
262	# create a list of the hist*phase variables; include wildcards here
263	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
264	hapList = [i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)]
265	hapList.sort()
266	wildList = [] # list of variables with "*" for histogram number
267	for i in hapList:
268	s = i.split(':')
269	if s[1] == "": continue
270	s[1] = '*'
271	sj = ':'.join(s)
272	if sj not in wildList: wildList.append(sj)
273	#wildList.sort() # unneeded
274	hapList += wildList
275	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
276	histList = []
277	for item in histDict:
278	if item.split(':')[2] not in ['Omega','Type','Chi','Phi',
279	'Azimuth','Gonio. radius',
280	'Lam1','Lam2','Back','Temperature','Pressure',
281	'FreePrm1','FreePrm2','FreePrm3',
282	]:
283	histList.append(item)
284	histList.sort()
285	wildList = []
286	# for i in histList: # any reason to have this for hist constraints?
287	# s = i.split(':')
288	# if s[1] == "": continue
289	# s[1] = '*'
290	# sj = ':'.join(s)
291	# if sj not in wildList: wildList.append(sj)
292	# histList += wildList
293	Indx = {}
294	G2frame.Page = [0,'phs']
295
296	def FindEquivVarb(name,nameList):
297	'Creates a list of variables appropriate to constrain with name'
298	outList = []
299	#phlist = []
300	items = name.split(':')
301	namelist = [items[2],]
302	if 'dA' in name:
303	namelist = ['dAx','dAy','dAz']
304	elif 'AU' in name:
305	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
306	elif 'AM' in name:
307	namelist = ['AMx','AMy','AMz']
308	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
309	namelist = ['A0','A1','A2','A3','A4','A5']
310	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
311	namelist = ['D11','D22','D33','D12','D13','D23']
312	elif 'Tm' in name:
313	namelist = ['Tmin','Tmax']
314	elif 'RB' in name:
315	rbfx = 'RB'+items[2][2]
316	if 'T' in name and 'Tr' not in name:
317	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
318	if 'L' in name:
319	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
320	if 'S' in name:
321	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
322	if 'U' in name:
323	namelist = [rbfx+'U',]
324
325	for item in nameList:
326	keys = item.split(':')
327	#if keys[0] not in phlist:
328	# phlist.append(keys[0])
329	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
330	keys[1] = '*'
331	mitem = ':'.join(keys)
332	if mitem == name: continue
333	if mitem not in outList: outList.append(mitem)
334	elif keys[2] in namelist and item != name:
335	outList.append(item)
336	return outList
337
338	def SelectVarbs(page,FrstVarb,varList,legend,constType):
339	'''Select variables used in constraints after one variable has
340	been selected. This routine determines the appropriate variables to be
341	used based on the one that has been selected and asks for more to be added.
342
343	It then creates the constraint and adds it to the constraints list.
344
345	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
346	OnAddHold)
347
348	:param list page: defines calling page -- type of variables to be used
349	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
350	:param list varList: list of other appropriate variables to select from
351	:param str legend: header for selection dialog
352	:param str constType: type of constraint to be generated
353	:returns: a constraint, as defined in
354	:ref:`GSASIIobj <Constraint_definitions_table>`
355	'''
356	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
357	meaning = G2obj.getDescr(FrstVarb.name)
358	if not meaning:
359	meaning = "(no definition found!)"
360	l = str(FrstVarb).split(':')
361	# make lists of phases & histograms to iterate over
362	phaselist = [l[0]]
363	if l[0]:
364	phaselbl = ['phase #'+l[0]]
365	if len(Phases) > 1:
366	phaselist += ['all']
367	phaselbl += ['all phases']
368	else:
369	phaselbl = ['']
370	histlist = [l[1]]
371	if l[1] == '*':
372	pass
373	elif l[1]:
374	histlbl = ['histogram #'+l[1]]
375	if len(Histograms) > 1:
376	histlist += ['all']
377	histlbl += ['all histograms']
378	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
379	i = 0
380	for hist in Histograms:
381	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
382	if i > 1:
383	histlist += ['all='+typ]
384	histlbl += ['all '+typ+' histograms']
385	else:
386	histlbl = ['']
387	# make a list of equivalent parameter names
388	nameList = [FrstVarb.name]
389	for var in varList:
390	nam = var.split(":")[2]
391	if nam not in nameList: nameList += [nam]
392	# add "wild-card" names to the list of variables
393	if l[1] == '*':
394	pass
395	elif page[1] == 'phs':
396	if 'RB' in FrstVarb.name:
397	pass
398	elif FrstVarb.atom is None:
399	for nam in nameList:
400	for ph,plbl in zip(phaselist,phaselbl):
401	if plbl: plbl = 'For ' + plbl
402	var = ph+"::"+nam
403	if var == str(FrstVarb) or var in varList: continue
404	varList += [var]
405	choices.append([var,plbl,meaning])
406	else:
407	for nam in nameList:
408	for ph,plbl in zip(phaselist,phaselbl):
409	if plbl: plbl = ' in ' + plbl
410	for atype in ['']+TypeList:
411	if atype:
412	albl = "For "+atype+" atoms"
413	akey = "all="+atype
414	else:
415	albl = "For all atoms"
416	akey = "all"
417	var = ph+"::"+nam+":"+akey
418	if var == str(FrstVarb) or var in varList: continue
419	varList += [var]
420	choices.append([var,albl+plbl,meaning])
421	elif page[1] == 'hap':
422	if FrstVarb.name == "Scale":
423	meaning = "Phase fraction"
424	for nam in nameList:
425	for ph,plbl in zip(phaselist,phaselbl):
426	if plbl: plbl = 'For ' + plbl
427	for hst,hlbl in zip(histlist,histlbl):
428	if hlbl:
429	if plbl:
430	hlbl = ' in ' + hlbl
431	else:
432	hlbl = 'For ' + hlbl
433	var = ph+":"+hst+":"+nam
434	if var == str(FrstVarb) or var in varList: continue
435	varList += [var]
436	choices.append([var,plbl+hlbl,meaning])
437	elif page[1] == 'hst':
438	if FrstVarb.name == "Scale":
439	meaning = "Scale factor"
440	for nam in nameList:
441	for hst,hlbl in zip(histlist,histlbl):
442	if hlbl:
443	hlbl = 'For ' + hlbl
444	var = ":"+hst+":"+nam
445	if var == str(FrstVarb) or var in varList: continue
446	varList += [var]
447	choices.append([var,hlbl,meaning])
448	elif page[1] == 'glb':
449	pass
450	else:
451	raise Exception, 'Unknown constraint page '+ page[1]
452	if len(choices):
453	l1 = l2 = 1
454	for i1,i2,i3 in choices:
455	l1 = max(l1,len(i1))
456	l2 = max(l2,len(i2))
457	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
458	atchoice = [fmt.format(*i1) for i1 in choices]
459	dlg = G2G.G2MultiChoiceDialog(
460	G2frame,legend,
461	'Constrain '+str(FrstVarb)+' with...',atchoice,
462	toggle=False,size=(625,400),monoFont=True)
463	dlg.CenterOnParent()
464	res = dlg.ShowModal()
465	Selections = dlg.GetSelections()[:]
466	dlg.Destroy()
467	if res != wx.ID_OK: return []
468	if len(Selections) == 0:
469	dlg = wx.MessageDialog(
470	G2frame,
471	'No variables were selected to include with '+str(FrstVarb),
472	'No variables')
473	dlg.CenterOnParent()
474	dlg.ShowModal()
475	dlg.Destroy()
476	return []
477	else:
478	dlg = wx.MessageDialog(
479	G2frame,
480	'There are no appropriate variables to include with '+str(FrstVarb),
481	'No variables')
482	dlg.CenterOnParent()
483	dlg.ShowModal()
484	dlg.Destroy()
485	return []
486	# now process the variables provided by the user
487	varbs = [str(FrstVarb),] # list of selected variables
488	for sel in Selections:
489	var = varList[sel]
490	# phase(s) included
491	l = var.split(':')
492	if l[0] == "all":
493	phlist = [str(Phases[phase]['pId']) for phase in Phases]
494	else:
495	phlist = [l[0]]
496	# histogram(s) included
497	if l[1] == "all":
498	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
499	elif '=' in l[1]:
500	htyp = l[1].split('=')[1]
501	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
502	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
503	else:
504	hstlist = [l[1]]
505	if len(l) == 3:
506	for ph in phlist:
507	for hst in hstlist:
508	var = ph + ":" + hst + ":" + l[2]
509	if var in varbs: continue
510	varbs.append(var)
511	else: # constraints with atoms or rigid bodies
512	if len(l) == 5: # rigid body parameter
513	var = ':'.join(l)
514	if var in varbs: continue
515	varbs.append(var)
516	elif l[3] == "all":
517	for ph in phlist:
518	key = G2obj.LookupPhaseName(l[0])[0]
519	for hst in hstlist: # should be blank
520	for iatm,at in enumerate(Phases[key]['Atoms']):
521	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
522	if var in varbs: continue
523	varbs.append(var)
524	elif '=' in l[3]:
525	for ph in phlist:
526	key = G2obj.LookupPhaseName(l[0])[0]
527	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
528	for hst in hstlist: # should be blank
529	atyp = l[3].split('=')[1]
530	for iatm,at in enumerate(Phases[key]['Atoms']):
531	if at[ct] != atyp: continue
532	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
533	if var in varbs: continue
534	varbs.append(var)
535	else:
536	for ph in phlist:
537	key = G2obj.LookupPhaseName(l[0])[0]
538	for hst in hstlist: # should be blank
539	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
540	if var in varbs: continue
541	varbs.append(var)
542	if len(varbs) >= 1 or 'constraint' in constType:
543	constr = [[1.0,FrstVarb]]
544	for item in varbs[1:]:
545	constr += [[1.0,G2obj.G2VarObj(item)]]
546	if 'equivalence' in constType:
547	return [constr+[None,None,'e']]
548	elif 'function' in constType:
549	return [constr+[None,False,'f']]
550	elif 'constraint' in constType:
551	return [constr+[1.0,None,'c']]
552	else:
553	raise Exception,'Unknown constraint type: '+str(constType)
554	else:
555	dlg = wx.MessageDialog(
556	G2frame,
557	'There are no selected variables to include with '+str(FrstVarb),
558	'No variables')
559	dlg.CenterOnParent()
560	dlg.ShowModal()
561	dlg.Destroy()
562	return []
563
564	def CheckAddedConstraint(newcons):
565	'''Check a new constraint that has just been input.
566	If there is an error display a message and give the user a
567	choice to keep or discard the last entry (why keep? -- they
568	may want to delete something else or edit multipliers).
569	Since the varylist is not available, no warning messages
570	should be generated.
571
572	:returns: True if constraint should be added
573	'''
574	allcons = []
575	for key in data:
576	if key.startswith('_'): continue
577	allcons += data[key]
578	allcons += newcons
579	if not len(allcons): return True
580	G2mv.InitVars()
581	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
582	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
583	if errmsg:
584	res = G2frame.ErrorDialog('Constraint Error',
585	'Error with newly added constraint:\n'+errmsg+
586	'\n\nDiscard newly added constraint?',parent=G2frame,
587	wtype=wx.YES_NO)
588	return res != wx.ID_YES
589	elif warnmsg:
590	print 'Unexpected contraint warning:\n',warnmsg
591	return True
592
593	def CheckChangedConstraint():
594	'''Check all constraints after an edit has been made.
595	If there is an error display a message and give the user a
596	choice to keep or discard the last edit.
597	Since the varylist is not available, no warning messages
598	should be generated.
599
600	:returns: True if the edit should be retained
601	'''
602	allcons = []
603	for key in data:
604	if key.startswith('_'): continue
605	allcons += data[key]
606	if not len(allcons): return True
607	G2mv.InitVars()
608	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
609	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
610	if errmsg:
611	res = G2frame.ErrorDialog('Constraint Error',
612	'Error after editing constraint:\n'+errmsg+
613	'\n\nDiscard last constraint edit?',parent=G2frame,
614	wtype=wx.YES_NO)
615	return res != wx.ID_YES
616	elif warnmsg:
617	print 'Unexpected contraint warning:\n',warnmsg
618	return True
619
620	def PageSelection(page):
621	'Decode page reference'
622	if page[1] == "phs":
623	vartype = "phase"
624	varList = phaseList
625	constrDictEnt = 'Phase'
626	elif page[1] == "hap":
627	vartype = "Histogram*Phase"
628	varList = hapList
629	constrDictEnt = 'HAP'
630	elif page[1] == "hst":
631	vartype = "Histogram"
632	varList = histList
633	constrDictEnt = 'Hist'
634	elif page[1] == "glb":
635	vartype = "Global"
636	varList = globalList
637	constrDictEnt = 'Global'
638	else:
639	raise Exception,'Should not happen!'
640	return vartype,varList,constrDictEnt
641
642	def OnAddHold(event):
643	'''Create a new Hold constraint
644
645	Hold constraints allows the user to select one variable (the list of available
646	variables depends on which tab is currently active).
647	'''
648	page = G2frame.Page
649	vartype,varList,constrDictEnt = PageSelection(page)
650	title1 = "Hold "+vartype+" variable"
651	if not varList:
652	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
653	parent=G2frame)
654	return
655	l2 = l1 = 1
656	for i in varList:
657	l1 = max(l1,len(i))
658	loc,desc = G2obj.VarDescr(i)
659	l2 = max(l2,len(loc))
660	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
661	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
662	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
663	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
664	dlg = G2G.G2MultiChoiceDialog(G2frame,
665	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
666	dlg.CenterOnParent()
667	if dlg.ShowModal() == wx.ID_OK:
668	for sel in dlg.GetSelections():
669	Varb = varList[sel]
670	VarObj = G2obj.G2VarObj(Varb)
671	newcons = [[[0.0,VarObj],None,None,'h']]
672	if CheckAddedConstraint(newcons):
673	data[constrDictEnt] += newcons
674	dlg.Destroy()
675	wx.CallAfter(OnPageChanged,None)
676
677	def OnAddEquivalence(event):
678	'''add an Equivalence constraint'''
679	page = G2frame.Page
680	vartype,varList,constrDictEnt = PageSelection(page)
681	title1 = "Setup equivalent "+vartype+" variables"
682	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
683	if not varList:
684	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
685	parent=G2frame)
686	return
687	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
688	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
689
690	def OnAddAtomEquiv(event):
691	''' Add equivalences between all parameters on atoms '''
692	page = G2frame.Page
693	vartype,varList,constrDictEnt = PageSelection(page)
694	title1 = "Setup equivalent atom variables"
695	title2 = "Select additional atoms(s) to be equivalent with "
696	if not varList:
697	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
698	parent=G2frame)
699	return
700	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
701	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
702
703	def OnAddRiding(event):
704	''' Add riding equivalences between all parameters on atoms '''
705	page = G2frame.Page
706	vartype,varList,constrDictEnt = PageSelection(page)
707	title1 = "Setup riding atoms "
708	title2 = "Select additional atoms(s) to ride on "
709	if not varList:
710	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
711	parent=G2frame)
712	return
713	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
714	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
715
716	def OnAddFunction(event):
717	'''add a Function (new variable) constraint'''
718	page = G2frame.Page
719	vartype,varList,constrDictEnt = PageSelection(page)
720	title1 = "Setup new variable based on "+vartype+" variables"
721	title2 = "Include additional "+vartype+" variable(s) to be included with "
722	if not varList:
723	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
724	parent=G2frame)
725	return
726	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
727	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
728
729	def OnAddConstraint(event):
730	'''add a constraint equation to the constraints list'''
731	page = G2frame.Page
732	vartype,varList,constrDictEnt = PageSelection(page)
733	title1 = "Setup constraint on "+vartype+" variables"
734	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
735	if not varList:
736	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
737	parent=G2frame)
738	return
739	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
740	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
741
742	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
743	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
744	and OnAddConstraint. Then create and check the constraint.
745	'''
746	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
747	l2 = l1 = 1
748	for i in varList:
749	l1 = max(l1,len(i))
750	loc,desc = G2obj.VarDescr(i)
751	l2 = max(l2,len(loc))
752	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
753	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
754	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
755	title1,varListlbl,monoFont=True,size=(625,400))
756	dlg.CenterOnParent()
757	if dlg.ShowModal() == wx.ID_OK:
758	sel = dlg.GetSelection()
759	FrstVarb = varList[sel]
760	VarObj = G2obj.G2VarObj(FrstVarb)
761	moreVarb = FindEquivVarb(FrstVarb,varList)
762	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
763	if len(newcons) > 0:
764	if CheckAddedConstraint(newcons):
765	data[constrDictEnt] += newcons
766	dlg.Destroy()
767	wx.CallAfter(OnPageChanged,None)
768
769	def FindNeighbors(phase,FrstName,AtNames):
770	General = phase['General']
771	cx,ct,cs,cia = General['AtomPtrs']
772	Atoms = phase['Atoms']
773	atNames = [atom[ct-1] for atom in Atoms]
774	Cell = General['Cell'][1:7]
775	Amat,Bmat = G2lat.cell2AB(Cell)
776	atTypes = General['AtomTypes']
777	Radii = np.array(General['BondRadii'])
778	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
779	Orig = atNames.index(FrstName.split()[1])
780	OType = Atoms[Orig][ct]
781	XYZ = G2mth.getAtomXYZ(Atoms,cx)
782	Neigh = []
783	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
784	dist = np.sqrt(np.sum(Dx**2,axis=1))
785	sumR = AtInfo[OType]+0.5 #H-atoms only!
786	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
787	for j in IndB[0]:
788	if j != Orig:
789	Neigh.append(AtNames[j])
790	return Neigh
791
792	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
793	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
794	check the constraints. Riding for H atoms only.
795	'''
796	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
797	for item in varList:
798	atName = G2obj.VarDescr(item)[0]
799	if atName in Atoms:
800	Atoms[atName].append(item)
801	AtNames = Atoms.keys()
802	AtNames.sort()
803	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
804	title1,AtNames,monoFont=True,size=(625,400))
805	dlg.CenterOnParent()
806	FrstAtom = ''
807	if dlg.ShowModal() == wx.ID_OK:
808	sel = dlg.GetSelection()
809	FrstAtom = AtNames[sel]
810	if 'riding' in constType:
811	phaseName = (FrstAtom.split(' in ')[1]).strip()
812	phase = Phases[phaseName]
813	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
814	else:
815	AtNames.remove(FrstAtom)
816	dlg.Destroy()
817	if FrstAtom == '':
818	print 'no atom selected'
819	return
820	dlg = G2G.G2MultiChoiceDialog(
821	G2frame,title2+FrstAtom,
822	'Constrain '+str(FrstAtom)+' with...',AtNames,
823	toggle=False,size=(625,400),monoFont=True)
824	if dlg.ShowModal() == wx.ID_OK:
825	Selections = dlg.GetSelections()[:]
826	else:
827	print 'no target atom selected'
828	dlg.Destroy()
829	return
830	dlg.Destroy()
831	for name in Atoms[FrstAtom]:
832	newcons = []
833	constr = []
834	if 'riding' in constType:
835	if 'AUiso' in name:
836	constr = [[1.0,G2obj.G2VarObj(name)]]
837	elif 'AU11' in name:
838	pass
839	elif 'AU' not in name:
840	constr = [[1.0,G2obj.G2VarObj(name)]]
841	else:
842	constr = [[1.0,G2obj.G2VarObj(name)]]
843	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
844	for sel in Selections:
845	name2 = Atoms[AtNames[sel]][0]
846	pid = name2.split(':',1)[0] #get phase id for 2nd atom
847	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
848	if 'riding' in constType:
849	pref = pid+pref
850	if 'AUiso' in pref:
851	parts = pref.split('AUiso')
852	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
853	elif 'AU' not in pref:
854	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
855	else:
856	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
857	if not constr:
858	continue
859	if 'frac' in pref and 'riding' not in constType:
860	newcons = [constr+[1.0,None,'c']]
861	else:
862	newcons = [constr+[None,None,'e']]
863	if len(newcons) > 0:
864	if CheckAddedConstraint(newcons):
865	data[constrDictEnt] += newcons
866	wx.CallAfter(OnPageChanged,None)
867
868	def MakeConstraintsSizer(name,pageDisplay):
869	'''Creates a sizer displaying all of the constraints entered of
870	the specified type.
871
872	:param str name: the type of constraints to be displayed ('HAP',
873	'Hist', 'Phase', or 'Global')
874	:param wx.Panel pageDisplay: parent panel for sizer
875	:returns: wx.Sizer created by method
876	'''
877	#TODO: show symmetry generated constraints - no clue how to do this.
878	constSizer = wx.FlexGridSizer(0,6,0,0)
879	maxlen = 70 # characters before wrapping a constraint
880	for Id,item in enumerate(data[name]):
881	refineflag = False
882	helptext = ""
883	eqString = ['',]
884	if item[-1] == 'h': # Hold on variable
885	constSizer.Add((-1,-1),0) # blank space for edit button
886	typeString = 'FIXED'
887	var = str(item[0][1])
888	varMean = G2obj.fmtVarDescr(var)
889	eqString[-1] = var +' '
890	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
891	elif isinstance(item[-1],str): # not true on original-style (2011?) constraints
892	constEdit = wx.Button(pageDisplay,-1,'Edit',style=wx.BU_EXACTFIT)
893	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
894	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
895	Indx[constEdit.GetId()] = [Id,name]
896	if item[-1] == 'f':
897	helptext = "A new variable"
898	if item[-3]:
899	helptext += " named "+str(item[-3])
900	helptext += " is created from a linear combination of the following variables:\n"
901	for term in item[:-3]:
902	var = str(term[1])
903	if len(eqString[-1]) > maxlen:
904	eqString.append(' ')
905	m = term[0]
906	if eqString[-1] != '':
907	if m >= 0:
908	eqString[-1] += ' + '
909	else:
910	eqString[-1] += ' - '
911	m = abs(m)
912	eqString[-1] += '%.3f*%s '%(m,var)
913	varMean = G2obj.fmtVarDescr(var)
914	helptext += "\n" + var + " ("+ varMean + ")"
915	if '_Explain' in data:
916	if data['_Explain'].get(item[-3]):
917	helptext += '\n\n'
918	helptext += data['_Explain'][item[-3]]
919	# typeString = 'NEWVAR'
920	# if item[-3]:
921	# eqString[-1] += ' = '+item[-3]
922	# else:
923	# eqString[-1] += ' = New Variable'
924	if item[-3]:
925	typeString = item[-3] + ' = '
926	else:
927	typeString = 'New Variable = '
928	#print 'refine',item[-2]
929	refineflag = True
930	elif item[-1] == 'c':
931	helptext = "The following variables constrained to equal a constant:"
932	for term in item[:-3]:
933	var = str(term[1])
934	if len(eqString[-1]) > maxlen:
935	eqString.append(' ')
936	if eqString[-1] != '':
937	if term[0] > 0:
938	eqString[-1] += ' + '
939	else:
940	eqString[-1] += ' - '
941	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
942	varMean = G2obj.fmtVarDescr(var)
943	helptext += "\n" + var + " ("+ varMean + ")"
944	typeString = 'CONST'
945	eqString[-1] += ' = '+str(item[-3])
946	elif item[-1] == 'e':
947	helptext = "The following variables are set to be equivalent, noting multipliers:"
948	for term in item[:-3]:
949	var = str(term[1])
950	if term[0] == 0: term[0] = 1.0
951	if len(eqString[-1]) > maxlen:
952	eqString.append(' ')
953	if eqString[-1] == '':
954	eqString[-1] += var+' '
955	first = term[0]
956	else:
957	eqString[-1] += ' = %.3f*%s '%(first/term[0],var)
958	varMean = G2obj.fmtVarDescr(var)
959	helptext += "\n" + var + " ("+ varMean + ")"
960	typeString = 'EQUIV'
961	else:
962	print 'Unexpected constraint',item
963
964	else:
965	print 'Removing old-style constraints'
966	data[name] = []
967	return constSizer
968	constDel = wx.Button(pageDisplay,-1,'Delete',style=wx.BU_EXACTFIT)
969	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
970	Indx[constDel.GetId()] = [Id,name]
971	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
972	if helptext:
973	ch = G2G.HelpButton(pageDisplay,helptext)
974	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
975	else:
976	constSizer.Add((-1,-1))
977	if refineflag:
978	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
979	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
980	else:
981	constSizer.Add((-1,-1))
982	constSizer.Add(wx.StaticText(pageDisplay,-1,typeString),
983	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
984	if len(eqString) > 1:
985	Eq = wx.BoxSizer(wx.VERTICAL)
986	for s in eqString:
987	Eq.Add(wx.StaticText(pageDisplay,-1,s),0,wx.ALIGN_CENTER_VERTICAL)
988	else:
989	Eq = wx.StaticText(pageDisplay,-1,eqString[0])
990	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
991	return constSizer
992
993	def OnConstDel(event):
994	'Delete a constraint'
995	Obj = event.GetEventObject()
996	Id,name = Indx[Obj.GetId()]
997	del(data[name][Id])
998	wx.CallAfter(OnPageChanged,None)
999
1000	def OnConstEdit(event):
1001	'''Called to edit an individual contraint in response to a
1002	click on its Edit button
1003	'''
1004	Obj = event.GetEventObject()
1005	Id,name = Indx[Obj.GetId()]
1006	if data[name][Id][-1] == 'f':
1007	items = data[name][Id][:-3]
1008	constType = 'New Variable'
1009	if data[name][Id][-3]:
1010	varname = data[name][Id][-3]
1011	else:
1012	varname = ""
1013	lbl = 'Enter value for each term in constraint; sum = new variable'
1014	dlg = ConstraintDialog(G2frame,constType,lbl,items,
1015	varname=varname,varyflag=data[name][Id][-2])
1016	elif data[name][Id][-1] == 'c':
1017	items = data[name][Id][:-3]+[
1018	[data[name][Id][-3],'fixed value =']]
1019	constType = 'Constraint'
1020	lbl = 'Edit value for each term in constant constraint sum'
1021	dlg = ConstraintDialog(G2frame,constType,lbl,items)
1022	elif data[name][Id][-1] == 'e':
1023	items = data[name][Id][:-3]
1024	constType = 'Equivalence'
1025	lbl = 'The following terms are set to be equal:'
1026	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
1027	else:
1028	return
1029	try:
1030	prev = data[name][Id][:]
1031	if dlg.ShowModal() == wx.ID_OK:
1032	result = dlg.GetData()
1033	for i in range(len(data[name][Id][:-3])):
1034	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
1035	data[name][Id][i] = list(data[name][Id][i])
1036	data[name][Id][i][0] = result[i][0]
1037	if data[name][Id][-1] == 'c':
1038	data[name][Id][-3] = str(result[-1][0])
1039	elif data[name][Id][-1] == 'f':
1040	# process the variable name to put in global form (::var)
1041	varname = str(dlg.newvar[0]).strip().replace(' ','_')
1042	if varname.startswith('::'):
1043	varname = varname[2:]
1044	varname = varname.replace(':',';')
1045	if varname:
1046	data[name][Id][-3] = varname
1047	else:
1048	data[name][Id][-3] = ''
1049	data[name][Id][-2] = dlg.newvar[1]
1050	if not CheckChangedConstraint():
1051	data[name][Id] = prev
1052	except:
1053	import traceback
1054	print traceback.format_exc()
1055	finally:
1056	dlg.Destroy()
1057	wx.CallAfter(OnPageChanged,None)
1058
1059	def UpdateConstraintPanel(panel,typ):
1060	'''Update the contents of the selected Constraint
1061	notebook tab. Called in :func:`OnPageChanged`
1062	'''
1063	# if panel.GetSizer(): panel.GetSizer().Clear(True) # N.B. don't use panel.DestroyChildren()
1064	# because it deletes scrollbars on Mac
1065	Siz = wx.BoxSizer(wx.VERTICAL)
1066	Siz.Add((5,5),0)
1067	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
1068	panel.SetSizer(Siz,True)
1069	Size = Siz.GetMinSize()
1070	Size[0] += 40
1071	Size[1] = max(Size[1],450) + 20
1072	panel.SetSize(Size)
1073	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1074	panel.Show()
1075
1076	def OnPageChanged(event):
1077	'''Called when a tab is pressed or when a "select tab" menu button is
1078	used (see RaisePage), or to refresh the current tab contents (event=None)
1079	'''
1080	if event: #page change event!
1081	page = event.GetSelection()
1082	else: # called directly, get current page
1083	page = G2frame.constr.GetSelection()
1084	#G2frame.constr.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1085	G2frame.constr.ChangeSelection(page)
1086	text = G2frame.constr.GetPageText(page)
1087	G2frame.dataWindow.ConstraintEdit.Enable(G2gd.wxID_EQUIVALANCEATOMS,False)
1088	# G2frame.dataWindow.ConstraintEdit.Enable(G2gd.wxID_ADDRIDING,False)
1089	if text == 'Histogram/Phase':
1090	G2frame.Page = [page,'hap']
1091	UpdateConstraintPanel(HAPConstr,'HAP')
1092	elif text == 'Histogram':
1093	G2frame.Page = [page,'hst']
1094	UpdateConstraintPanel(HistConstr,'Hist')
1095	elif text == 'Phase':
1096	G2frame.Page = [page,'phs']
1097	G2frame.dataWindow.ConstraintEdit.Enable(G2gd.wxID_EQUIVALANCEATOMS,True)
1098	# G2frame.dataWindow.ConstraintEdit.Enable(G2gd.wxID_ADDRIDING,True)
1099	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1100	if GSASIIpath.GetConfigValue('debug'):
1101	print 'wx error: PhaseConstr not cleanly deleted after Refine'
1102	return
1103	UpdateConstraintPanel(PhaseConstr,'Phase')
1104	elif text == 'Global':
1105	G2frame.Page = [page,'glb']
1106	UpdateConstraintPanel(GlobalConstr,'Global')
1107
1108	def RaisePage(event):
1109	'Respond to a "select tab" menu button'
1110	try:
1111	i = (G2gd.wxID_CONSPHASE,
1112	G2gd.wxID_CONSHAP,
1113	G2gd.wxID_CONSHIST,
1114	G2gd.wxID_CONSGLOBAL).index(event.GetId())
1115	G2frame.constr.SetSelection(i)
1116	wx.CallAfter(OnPageChanged,None)
1117	except ValueError:
1118	print('Unexpected event in RaisePage')
1119
1120	def SetStatusLine(text):
1121	G2frame.GetStatusBar().SetStatusText(text)
1122
1123	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1124	#G2frame.SetLabel(G2frame.GetLabel().split('\|\|')[0]+' \|\| '+'Constraints')
1125	G2frame.SetTitle('Constraints')
1126	SetStatusLine('')
1127
1128	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2gd.wxID_CONSTRAINTADD)
1129	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2gd.wxID_FUNCTADD)
1130	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2gd.wxID_EQUIVADD)
1131	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2gd.wxID_HOLDADD)
1132	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2gd.wxID_EQUIVALANCEATOMS)
1133	# G2frame.dataWindow.Bind(wx.EVT_MENU, OnAddRiding, id=G2gd.wxID_ADDRIDING)
1134	# tab commands
1135	for id in (G2gd.wxID_CONSPHASE,
1136	G2gd.wxID_CONSHAP,
1137	G2gd.wxID_CONSHIST,
1138	G2gd.wxID_CONSGLOBAL):
1139	G2frame.dataWindow.Bind(wx.EVT_MENU, RaisePage,id=id)
1140
1141	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1142	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1143	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1144	# note that order of pages is hard-coded in RaisePage
1145	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1146	G2frame.constr.AddPage(PhaseConstr,'Phase')
1147	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1148	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1149	HistConstr = wx.ScrolledWindow(G2frame.constr)
1150	G2frame.constr.AddPage(HistConstr,'Histogram')
1151	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1152	G2frame.constr.AddPage(GlobalConstr,'Global')
1153	wx.CallAfter(OnPageChanged,None)
1154	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1155	# validate all the constrants -- should not see any errors here normally
1156	allcons = []
1157	for key in data:
1158	if key.startswith('_'): continue
1159	allcons += data[key]
1160	if not len(allcons): return
1161	G2mv.InitVars()
1162	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(allcons)
1163	errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
1164	if errmsg:
1165	G2frame.ErrorDialog('Constraint Error','Error in constraints:\n'+errmsg,
1166	parent=G2frame)
1167	elif warnmsg:
1168	print 'Unexpected contraint warning:\n',warnmsg
1169
1170	################################################################################
1171	#### Make nuclear-magnetic phase constraints - called by OnTransform in G2phsGUI
1172	################################################################################
1173
1174	def MagConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1175	'''Add constraints for new magnetic phase created via transformation of old
1176	nuclear one
1177	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1178	'''
1179
1180	def SetUniqAj(pId,iA,Aname,SGLaue):
1181	if SGLaue in ['4/m','4/mmm'] and iA in [0,1]:
1182	parm = '%d::%s'%(pId,'A0')
1183	elif SGLaue in ['m3','m3m'] and iA in [0,1,2]:
1184	parm = '%d::%s'%(pId,'A0')
1185	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3'] and iA in [0,1,3]:
1186	parm = '%d::%s'%(pId,'A0')
1187	elif SGLaue in ['3R', '3mR']:
1188	if ia in [0,1,2]:
1189	parm = '%d::%s'%(pId,'A0')
1190	else:
1191	parm = '%d::%s'%(pId,'A3')
1192	else:
1193	parm = '%d::%s'%(pId,Aname)
1194	return parm
1195
1196	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1197	UseList = newPhase['Histograms']
1198	detTrans = np.abs(nl.det(Trans))
1199	invTrans = nl.inv(Trans)
1200	# print 'invTrans',invTrans
1201	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1202
1203	opId = oldPhase['pId']
1204	npId = newPhase['pId']
1205	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1206	nAtoms = newPhase['Atoms']
1207	oSGData = oldPhase['General']['SGData']
1208	nSGData = newPhase['General']['SGData']
1209	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1210	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1211	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1212	constraints = G2frame.GPXtree.GetItemPyData(item)
1213	# GSASIIpath.IPyBreak()
1214	parmDict = {}
1215	varyList = []
1216	for ia,code in enumerate(atCodes):
1217	atom = nAtoms[ia]
1218	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1219	CSX = G2spc.GetCSxinel(siteSym)
1220	item = code.split('+')[0]
1221	iat,opr = item.split(':')
1222	Nop = abs(int(opr))%100-1
1223	if '-' in opr:
1224	Nop *= -1
1225	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1226	if Nop < 0: #inversion
1227	Opr *= -1
1228	XOpr = np.inner(Opr,Trans.T)
1229	names = ['dAx','dAy','dAz']
1230	for ix,name in enumerate(names):
1231	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1232	DepCons = []
1233	for iop,opval in enumerate(XOpr[ix]):
1234	if opval and CSX[0][ix]: #-opval from defn of dAx, etc.
1235	DepCons.append([-opval,G2obj.G2VarObj('%d::%s:%d'%(npId,names[iop],ia))])
1236	if len(DepCons) == 1:
1237	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1238	elif len(DepCons) > 1:
1239	for Dep in DepCons:
1240	Dep[0] *= -1
1241	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1242	for name in ['Afrac','AUiso']:
1243	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1244	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1245	constraints['Phase'].append([IndpCon,DepCons,None,None,'e'])
1246	#how do I do Uij's for most Trans?
1247	Anames = [['A0','A3','A4'],['A3','A1','A5'],['A4','A5','A2']]
1248	As = ['A0','A1','A2','A3','A4','A5']
1249	Aids = [[0,0,'A0',-1],[1,1,'A1',-1],[2,2,'A2',-1],[0,1,'A3',2],[0,2,'A4',1],[1,2,'A5',0]]
1250	Axes = ['a','b','c']
1251	Holds = []
1252	for iA,Aid in enumerate(Aids):
1253	parm = SetUniqAj(opId,iA,Aid[2],oSGData['SGLaue'])
1254	parmDict[parm] = oAcof[iA]
1255	varyList.append(parm)
1256	IndpCon = [1.0,G2obj.G2VarObj(parm)]
1257	DepCons = []
1258	for iat in range(3):
1259	if nSGData['SGLaue'] in ['-1','2/m']: #set holds
1260	if (abs(nAcof[iA]) < 1.e-8) and (abs(Trans[Aid[0],Aid[1]]) < 1.e-8):
1261	if Axes[iat] != oSGData['SGUniq'] and oSGData['SGLaue'] != nSGData['SGLaue']:
1262	HoldObj = G2obj.G2VarObj('%d::%s'%(npId,Aid[2]))
1263	if not HoldObj in Holds:
1264	constraints['Phase'].append([[0.0,HoldObj],None,None,'h'])
1265	Holds.append(HoldObj)
1266	continue
1267	# print iA,Aid,iat,invTrans[iat][Aid[0]],invTrans[Aid[1]][iat],Anames[Aid[0]][Aid[1]],parm
1268	if abs(invTrans[iat,Aid[1]]) > 1.e-8 and abs(nAcof[iA]) > 1.e-8:
1269	parm = SetUniqAj(npId,iA,Anames[Aid[0]][Aid[1]],nSGData['SGLaue'])
1270	parmDict[parm] = nAcof[As.index(Aid[2])]
1271	if not parm in varyList:
1272	varyList.append(parm)
1273	DepCons.append([Trans[Aid[0],Aid[0]]*Trans[Aid[1],Aid[1]],G2obj.G2VarObj(parm)])
1274	if len(DepCons) == 1:
1275	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1276	elif len(DepCons) > 1:
1277	for Dep in DepCons:
1278	Dep[0] *= -1
1279	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1280	# constDict,fixedList,ignored = G2stIO.ProcessConstraints(constraints['Phase'])
1281	# groups,parmlist = G2mv.GroupConstraints(constDict)
1282	# G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,parmDict)
1283	# print 'old',parmDict
1284	# G2mv.Dict2Map(parmDict,varyList)
1285	# print 'new',parmDict
1286	for hId,hist in enumerate(UseList): #HAP - seems OK
1287	ohapkey = '%d:%d:'%(opId,hId)
1288	nhapkey = '%d:%d:'%(npId,hId)
1289	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1290	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1291	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1292	for name in ['Size;i','Mustrain;i']:
1293	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1294	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1295	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1296
1297	################################################################################
1298	#### Rigid bodies
1299	################################################################################
1300
1301	def UpdateRigidBodies(G2frame,data):
1302	'''Called when Rigid bodies tree item is selected.
1303	Displays the rigid bodies in the data window
1304	'''
1305	if not data.get('RBIds') or not data:
1306	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1307	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1308
1309	global resList
1310	Indx = {}
1311	resList = []
1312	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1313
1314	def OnPageChanged(event):
1315	global resList
1316	resList = []
1317	if event: #page change event!
1318	page = event.GetSelection()
1319	else:
1320	page = G2frame.rbBook.GetSelection()
1321	#G2frame.rbBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1322	G2frame.rbBook.ChangeSelection(page)
1323	text = G2frame.rbBook.GetPageText(page)
1324	if text == 'Vector rigid bodies':
1325	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1326	G2frame.dataWindow.Bind(wx.EVT_MENU, AddVectorRB, id=G2gd.wxID_VECTORBODYADD)
1327	G2frame.Page = [page,'vrb']
1328	UpdateVectorRB()
1329	elif text == 'Residue rigid bodies':
1330	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1331	G2frame.dataWindow.Bind(wx.EVT_MENU, AddResidueRB, id=G2gd.wxID_RIGIDBODYADD)
1332	G2frame.dataWindow.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2gd.wxID_RIGIDBODYIMPORT)
1333	G2frame.dataWindow.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2gd.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1334	G2frame.Page = [page,'rrb']
1335	UpdateResidueRB()
1336
1337	def getMacroFile(macName):
1338	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1339	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1340	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1341	style=wx.OPEN \| wx.CHANGE_DIR)
1342	try:
1343	if dlg.ShowModal() == wx.ID_OK:
1344	macfile = dlg.GetPath()
1345	macro = open(macfile,'Ur')
1346	head = macro.readline()
1347	if macName not in head:
1348	print head
1349	print '** ERROR - wrong restraint macro file selected, try again **'
1350	macro = []
1351	else: # cancel was pressed
1352	macro = []
1353	finally:
1354	dlg.Destroy()
1355	return macro #advanced past 1st line
1356
1357	def getTextFile():
1358	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1359	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1360	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1361	wx.OPEN \| wx.CHANGE_DIR)
1362	try:
1363	if dlg.ShowModal() == wx.ID_OK:
1364	txtfile = dlg.GetPath()
1365	ext = os.path.splitext(txtfile)[1]
1366	text = open(txtfile,'Ur')
1367	else: # cancel was pressed
1368	ext = ''
1369	text = []
1370	finally:
1371	dlg.Destroy()
1372	if 'ent' in ext:
1373	ext = '.pdb'
1374	return text,ext.lower()
1375
1376	def OnImportRigidBody(event):
1377	page = G2frame.dataDisplay.GetSelection()
1378	if 'Vector' in G2frame.dataDisplay.GetPageText(page):
1379	pass
1380	elif 'Residue' in G2frame.dataDisplay.GetPageText(page):
1381	ImportResidueRB()
1382
1383	def AddVectorRB(event):
1384	AtInfo = data['Vector']['AtInfo']
1385	dlg = MultiIntegerDialog(G2frame.dataDisplay,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1386	if dlg.ShowModal() == wx.ID_OK:
1387	nAtoms,nTrans = dlg.GetValues()
1388	rbId = ran.randint(0,sys.maxint)
1389	vecMag = [1.0 for i in range(nTrans)]
1390	vecRef = [False for i in range(nTrans)]
1391	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1392	rbTypes = ['C' for i in range(nAtoms)]
1393	Info = G2elem.GetAtomInfo('C')
1394	AtInfo['C'] = [Info['Drad'],Info['Color']]
1395	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1396	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1397	data['RBIds']['Vector'].append(rbId)
1398	dlg.Destroy()
1399	UpdateVectorRB()
1400
1401	def AddResidueRB(event):
1402	AtInfo = data['Residue']['AtInfo']
1403	macro = getMacroFile('rigid body')
1404	if not macro:
1405	return
1406	macStr = macro.readline()
1407	while macStr:
1408	items = macStr.split()
1409	if 'I' == items[0]:
1410	rbId = ran.randint(0,sys.maxint)
1411	rbName = items[1]
1412	rbTypes = []
1413	rbXYZ = []
1414	rbSeq = []
1415	atNames = []
1416	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1417	for iAtm in range(nAtms):
1418	macStr = macro.readline().split()
1419	atName = macStr[0]
1420	atType = macStr[1]
1421	atNames.append(atName)
1422	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1423	rbTypes.append(atType)
1424	if atType not in AtInfo:
1425	Info = G2elem.GetAtomInfo(atType)
1426	AtInfo[atType] = [Info['Drad'],Info['Color']]
1427	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1428	for iSeq in range(nSeq):
1429	macStr = macro.readline().split()
1430	mSeq = int(macStr[0])
1431	for jSeq in range(mSeq):
1432	macStr = macro.readline().split()
1433	iBeg = int(macStr[0])-1
1434	iFin = int(macStr[1])-1
1435	angle = 0.0
1436	nMove = int(macStr[2])
1437	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1438	rbSeq.append([iBeg,iFin,angle,iMove])
1439	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1440	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1441	'SelSeq':[0,0],'useCount':0}
1442	data['RBIds']['Residue'].append(rbId)
1443	print 'Rigid body '+rbName+' added'
1444	macStr = macro.readline()
1445	macro.close()
1446	UpdateResidueRB()
1447
1448	def ImportResidueRB():
1449	AtInfo = data['Residue']['AtInfo']
1450	text,ext = getTextFile()
1451	if not text:
1452	return
1453	rbId = ran.randint(0,sys.maxint)
1454	rbTypes = []
1455	rbXYZ = []
1456	atNames = []
1457	txtStr = text.readline()
1458	if 'xyz' in ext:
1459	txtStr = text.readline()
1460	txtStr = text.readline()
1461	elif 'mol2' in ext:
1462	while 'ATOM' not in txtStr:
1463	txtStr = text.readline()
1464	txtStr = text.readline()
1465	elif 'pdb' in ext:
1466	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1467	txtStr = text.readline()
1468	#print txtStr
1469	items = txtStr.split()
1470	while len(items):
1471	if 'txt' in ext:
1472	atName = items[0]
1473	atType = items[1]
1474	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1475	elif 'xyz' in ext:
1476	atType = items[0]
1477	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1478	atName = atType+str(len(rbXYZ))
1479	elif 'mol2' in ext:
1480	atType = items[1]
1481	atName = items[1]+items[0]
1482	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1483	elif 'pdb' in ext:
1484	atType = items[-1]
1485	atName = items[2]
1486	xyz = txtStr[30:55].split()
1487	rbXYZ.append([float(x) for x in xyz])
1488	atNames.append(atName)
1489	rbTypes.append(atType)
1490	if atType not in AtInfo:
1491	Info = G2elem.GetAtomInfo(atType)
1492	AtInfo[atType] = [Info['Drad'],Info['Color']]
1493	txtStr = text.readline()
1494	if 'mol2' in ext and 'BOND' in txtStr:
1495	break
1496	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1497	break
1498	items = txtStr.split()
1499	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1500	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1501	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1502	data['RBIds']['Residue'].append(rbId)
1503	print 'Rigid body UNKRB added'
1504	text.close()
1505	UpdateResidueRB()
1506
1507	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1508	Radii = []
1509	for Atype in atTypes:
1510	Radii.append(AtInfo[Atype][0])
1511	Radii = np.array(Radii)
1512	Neigh = []
1513	Dx = XYZ-XYZ[Orig]
1514	dist = np.sqrt(np.sum(Dx**2,axis=1))
1515	sumR = Radii[Orig]+Radii
1516	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1517	for j in IndB[0]:
1518	if j != Orig:
1519	Neigh.append(atNames[j])
1520	return Neigh
1521
1522	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1523	NeighDict = {}
1524	for iat,xyz in enumerate(atNames):
1525	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1526	return NeighDict
1527
1528	def FindRiding(Orig,Pivot,NeighDict):
1529	riding = [Orig,Pivot]
1530	iAdd = 1
1531	new = True
1532	while new:
1533	newAtms = NeighDict[riding[iAdd]]
1534	for At in newAtms:
1535	new = False
1536	if At not in riding:
1537	riding.append(At)
1538	new = True
1539	iAdd += 1
1540	if iAdd < len(riding):
1541	new = True
1542	return riding[2:]
1543
1544	def OnDefineTorsSeq(event):
1545	rbKeys = data['Residue'].keys()
1546	rbKeys.remove('AtInfo')
1547	rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
1548	rbIds = dict(zip(rbNames,rbKeys))
1549	rbNames.sort()
1550	rbId = 0
1551	if len(rbNames) == 0:
1552	print 'There are no rigid bodies defined'
1553	G2frame.ErrorDialog('No rigid bodies','There are no rigid bodies defined',
1554	parent=G2frame)
1555	return
1556	elif len(rbNames) > 1:
1557	dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames)
1558	if dlg.ShowModal() == wx.ID_OK:
1559	sel = dlg.GetSelection()
1560	rbId = rbIds[rbNames[sel]]
1561	rbData = data['Residue'][rbId]
1562	dlg.Destroy()
1563	else:
1564	rbId = rbIds[rbNames[0]]
1565	rbData = data['Residue'][rbId]
1566	if not len(rbData):
1567	return
1568	atNames = rbData['atNames']
1569	AtInfo = data['Residue']['AtInfo']
1570	atTypes = rbData['rbTypes']
1571	XYZ = rbData['rbXYZ']
1572	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1573	TargList = []
1574	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1575	if dlg.ShowModal() == wx.ID_OK:
1576	Orig = dlg.GetSelection()
1577	TargList = neighDict[atNames[Orig]]
1578	dlg.Destroy()
1579	if not len(TargList):
1580	return
1581	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1582	if dlg.ShowModal() == wx.ID_OK:
1583	Piv = atNames.index(TargList[dlg.GetSelection()])
1584	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1585	Riding = []
1586	for atm in riding:
1587	Riding.append(atNames.index(atm))
1588	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1589	dlg.Destroy()
1590	UpdateResidueRB()
1591
1592	def UpdateVectorRB(Scroll=0):
1593	AtInfo = data['Vector']['AtInfo']
1594	refChoice = {}
1595	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1596	if GSASIIpath.GetConfigValue('debug'):
1597	print 'wx error: Rigid Body/Status not cleanly deleted after Refine'
1598	return
1599	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1600	def rbNameSizer(rbId,rbData):
1601
1602	def OnRBName(event):
1603	event.Skip()
1604	Obj = event.GetEventObject()
1605	rbData['RBname'] = Obj.GetValue()
1606
1607	def OnDelRB(event):
1608	Obj = event.GetEventObject()
1609	rbId = Indx[Obj.GetId()]
1610	if rbId in data['Vector']:
1611	del data['Vector'][rbId]
1612	data['RBIds']['Vector'].remove(rbId)
1613	rbData['useCount'] -= 1
1614	wx.CallAfter(UpdateVectorRB)
1615
1616	def OnPlotRB(event):
1617	Obj = event.GetEventObject()
1618	Obj.SetValue(False)
1619	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1620
1621	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1622	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1623	0,wx.ALIGN_CENTER_VERTICAL)
1624	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1625	Indx[RBname.GetId()] = rbId
1626	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1627	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1628	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1629	nameSizer.Add((5,0),)
1630	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1631	Indx[plotRB.GetId()] = rbId
1632	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1633	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1634	nameSizer.Add((5,0),)
1635	if not rbData['useCount']:
1636	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1637	Indx[delRB.GetId()] = rbId
1638	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1639	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1640	return nameSizer
1641
1642	def rbRefAtmSizer(rbId,rbData):
1643
1644	def OnRefSel(event):
1645	Obj = event.GetEventObject()
1646	iref = Indx[Obj.GetId()]
1647	sel = Obj.GetValue()
1648	rbData['rbRef'][iref] = atNames.index(sel)
1649	FillRefChoice(rbId,rbData)
1650
1651	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1652	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1653	rbRef = rbData.get('rbRef',[0,1,2,False])
1654	rbData['rbRef'] = rbRef
1655	if rbData['useCount']:
1656	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1657	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1658	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1659	else:
1660	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1661	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1662	for i in range(3):
1663	choices = [atNames[j] for j in refChoice[rbId][i]]
1664	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1665	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1666	refSel.SetValue(atNames[rbRef[i]])
1667	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1668	Indx[refSel.GetId()] = i
1669	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1670	return refAtmSizer
1671
1672	def rbVectMag(rbId,imag,rbData):
1673
1674	def OnRBVectorMag(event):
1675	event.Skip()
1676	Obj = event.GetEventObject()
1677	rbId,imag = Indx[Obj.GetId()]
1678	try:
1679	val = float(Obj.GetValue())
1680	if val <= 0.:
1681	raise ValueError
1682	rbData['VectMag'][imag] = val
1683	except ValueError:
1684	pass
1685	Obj.SetValue('%8.4f'%(val))
1686	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1687	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1688
1689	def OnRBVectorRef(event):
1690	Obj = event.GetEventObject()
1691	rbId,imag = Indx[Obj.GetId()]
1692	rbData['VectRef'][imag] = Obj.GetValue()
1693
1694	magSizer = wx.wx.BoxSizer(wx.HORIZONTAL)
1695	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1696	0,wx.ALIGN_CENTER_VERTICAL)
1697	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1698	Indx[magValue.GetId()] = [rbId,imag]
1699	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1700	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1701	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1702	magSizer.Add((5,0),)
1703	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1704	magref.SetValue(rbData['VectRef'][imag])
1705	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1706	Indx[magref.GetId()] = [rbId,imag]
1707	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1708	return magSizer
1709
1710	def rbVectors(rbId,imag,mag,XYZ,rbData):
1711
1712	def TypeSelect(event):
1713	AtInfo = data['Vector']['AtInfo']
1714	r,c = event.GetRow(),event.GetCol()
1715	if vecGrid.GetColLabelValue(c) == 'Type':
1716	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1717	if PE.ShowModal() == wx.ID_OK:
1718	if PE.Elem != 'None':
1719	El = PE.Elem.strip().lower().capitalize()
1720	if El not in AtInfo:
1721	Info = G2elem.GetAtomInfo(El)
1722	AtInfo[El] = [Info['Drad'],Info['Color']]
1723	rbData['rbTypes'][r] = El
1724	vecGrid.SetCellValue(r,c,El)
1725	PE.Destroy()
1726	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1727
1728	def ChangeCell(event):
1729	r,c = event.GetRow(),event.GetCol()
1730	if r >= 0 and (0 <= c < 3):
1731	try:
1732	val = float(vecGrid.GetCellValue(r,c))
1733	rbData['rbVect'][imag][r][c] = val
1734	except ValueError:
1735	pass
1736	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1737	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1738
1739	vecSizer = wx.BoxSizer()
1740	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1741	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1742	table = []
1743	rowLabels = []
1744	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1745	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1746	rowLabels.append(str(ivec))
1747	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1748	vecGrid = G2G.GSGrid(VectorRBDisplay)
1749	vecGrid.SetTable(vecTable, True)
1750	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1751	if not imag:
1752	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1753	attr = wx.grid.GridCellAttr()
1754	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1755	for c in range(3):
1756	vecGrid.SetColAttr(c, attr)
1757	for row in range(vecTable.GetNumberRows()):
1758	if imag:
1759	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1760	for col in [4,5,6]:
1761	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1762	vecGrid.SetMargins(0,0)
1763	vecGrid.AutoSizeColumns(False)
1764	vecSizer.Add(vecGrid)
1765	return vecSizer
1766
1767	def FillRefChoice(rbId,rbData):
1768	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1769
1770	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1771	for i in range(3):
1772	choiceIds.remove(rbRef[i])
1773	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1774	for i in range(3):
1775	refChoice[rbId][i].append(rbRef[i])
1776	refChoice[rbId][i].sort()
1777
1778	#VectorRB.DestroyChildren() # bad, deletes scrollbars on Mac!
1779	if VectorRB.GetSizer():
1780	VectorRB.GetSizer().Clear(True)
1781	VectorRBDisplay = wx.Panel(VectorRB)
1782	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1783	for rbId in data['RBIds']['Vector']:
1784	if rbId != 'AtInfo':
1785	rbData = data['Vector'][rbId]
1786	FillRefChoice(rbId,rbData)
1787	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1788	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1789	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1790	for imag,mag in enumerate(rbData['VectMag']):
1791	XYZ += mag*rbData['rbVect'][imag]
1792	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1793	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1794	VectorRBSizer.Add((5,5),0)
1795	data['Vector'][rbId]['rbXYZ'] = XYZ
1796	VectorRBSizer.Layout()
1797	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1798	Size = VectorRBSizer.GetMinSize()
1799	Size[0] += 40
1800	Size[1] = max(Size[1],450) + 20
1801	VectorRBDisplay.SetSize(Size)
1802	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1803	VectorRB.Scroll(0,Scroll)
1804
1805	def UpdateResidueRB():
1806	AtInfo = data['Residue']['AtInfo']
1807	refChoice = {}
1808	RefObjs = []
1809
1810	def rbNameSizer(rbId,rbData):
1811
1812	def OnRBName(event):
1813	Obj = event.GetEventObject()
1814	rbData['RBname'] = Obj.GetValue()
1815
1816	def OnDelRB(event):
1817	Obj = event.GetEventObject()
1818	rbId = Indx[Obj.GetId()]
1819	if rbId in data['Residue']:
1820	del data['Residue'][rbId]
1821	data['RBIds']['Residue'].remove(rbId)
1822	wx.CallAfter(UpdateResidueRB)
1823
1824	def OnPlotRB(event):
1825	Obj = event.GetEventObject()
1826	Obj.SetValue(False)
1827	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1828
1829	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1830	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
1831	0,wx.ALIGN_CENTER_VERTICAL)
1832	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
1833	Indx[RBname.GetId()] = rbId
1834	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1835	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1836	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1837	nameSizer.Add((5,0),)
1838	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
1839	Indx[plotRB.GetId()] = rbId
1840	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1841	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1842	nameSizer.Add((5,0),)
1843	if not rbData['useCount']:
1844	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
1845	Indx[delRB.GetId()] = rbId
1846	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1847	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1848	return nameSizer
1849
1850	def rbResidues(rbId,rbData):
1851
1852	def TypeSelect(event):
1853	AtInfo = data['Residue']['AtInfo']
1854	r,c = event.GetRow(),event.GetCol()
1855	if vecGrid.GetColLabelValue(c) == 'Type':
1856	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1857	if PE.ShowModal() == wx.ID_OK:
1858	if PE.Elem != 'None':
1859	El = PE.Elem.strip().lower().capitalize()
1860	if El not in AtInfo:
1861	Info = G2elem.GetAtomInfo(El)
1862	AtInfo[El] = [Info['Drad']['Color']]
1863	rbData['rbTypes'][r] = El
1864	vecGrid.SetCellValue(r,c,El)
1865	PE.Destroy()
1866
1867	def ChangeCell(event):
1868	r,c = event.GetRow(),event.GetCol()
1869	if r >= 0 and (0 <= c < 3):
1870	try:
1871	val = float(vecGrid.GetCellValue(r,c))
1872	rbData['rbXYZ'][r][c] = val
1873	except ValueError:
1874	pass
1875
1876	def RowSelect(event):
1877	r,c = event.GetRow(),event.GetCol()
1878	if c < 0: #only row clicks
1879	for vecgrid in resList:
1880	vecgrid.ClearSelection()
1881	vecGrid.SelectRow(r,True)
1882
1883	def OnRefSel(event):
1884	Obj = event.GetEventObject()
1885	iref,res,jref = Indx[Obj.GetId()]
1886	sel = Obj.GetValue()
1887	ind = atNames.index(sel)
1888	rbData['rbRef'][iref] = ind
1889	FillRefChoice(rbId,rbData)
1890	for i,ref in enumerate(RefObjs[jref]):
1891	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
1892	ref.SetValue(atNames[rbData['rbRef'][i]])
1893	if not iref: #origin change
1894	rbXYZ = rbData['rbXYZ']
1895	rbXYZ -= rbXYZ[ind]
1896	res.ClearSelection()
1897	resTable = res.GetTable()
1898	for r in range(res.GetNumberRows()):
1899	row = resTable.GetRowValues(r)
1900	row[2:4] = rbXYZ[r]
1901	resTable.SetRowValues(r,row)
1902	res.ForceRefresh()
1903	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1904
1905	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1906	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
1907	table = []
1908	rowLabels = []
1909	for ivec,xyz in enumerate(rbData['rbXYZ']):
1910	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
1911	rowLabels.append(str(ivec))
1912	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1913	vecGrid = G2G.GSGrid(ResidueRBDisplay)
1914	Indx[vecGrid.GetId()] = rbId
1915	resList.append(vecGrid)
1916	vecGrid.SetTable(vecTable, True)
1917	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1918	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1919	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1920	attr = wx.grid.GridCellAttr()
1921	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1922	for c in range(3):
1923	vecGrid.SetColAttr(c, attr)
1924	for row in range(vecTable.GetNumberRows()):
1925	for col in range(5):
1926	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1927	vecGrid.SetMargins(0,0)
1928	vecGrid.AutoSizeColumns(False)
1929	vecSizer = wx.BoxSizer()
1930	vecSizer.Add(vecGrid)
1931
1932	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1933	atNames = rbData['atNames']
1934	rbRef = rbData['rbRef']
1935	if rbData['rbRef'][3] or rbData['useCount']:
1936	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1937	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1938	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1939	else:
1940	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1941	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1942	refObj = [0,0,0]
1943	for i in range(3):
1944	choices = [atNames[j] for j in refChoice[rbId][i]]
1945	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
1946	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1947	refSel.SetValue(atNames[rbRef[i]])
1948	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1949	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
1950	refObj[i] = refSel
1951	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1952	RefObjs.append(refObj)
1953
1954	mainSizer = wx.BoxSizer(wx.VERTICAL)
1955	mainSizer.Add(refAtmSizer)
1956	mainSizer.Add(vecSizer)
1957	return mainSizer
1958
1959	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
1960
1961	def ChangeAngle(event):
1962	event.Skip()
1963	Obj = event.GetEventObject()
1964	rbId,Seq = Indx[Obj.GetId()][:2]
1965	val = Seq[2]
1966	try:
1967	val = float(Obj.GetValue())
1968	Seq[2] = val
1969	except ValueError:
1970	pass
1971	Obj.SetValue('%8.2f'%(val))
1972	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
1973
1974	def OnRadBtn(event):
1975	Obj = event.GetEventObject()
1976	Seq,iSeq,angId = Indx[Obj.GetId()]
1977	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
1978	angSlide.SetValue(int(100*Seq[2]))
1979
1980	def OnDelBtn(event):
1981	Obj = event.GetEventObject()
1982	rbId,Seq = Indx[Obj.GetId()]
1983	data['Residue'][rbId]['rbSeq'].remove(Seq)
1984	wx.CallAfter(UpdateResidueRB)
1985
1986	seqSizer = wx.FlexGridSizer(0,5,2,2)
1987	seqSizer.AddGrowableCol(3,0)
1988	iBeg,iFin,angle,iMove = Seq
1989	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
1990	if not iSeq:
1991	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
1992	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
1993	else:
1994	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
1995	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
1996	seqSizer.Add(radBt)
1997	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
1998	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
1999	seqSizer.Add(delBt)
2000	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2001	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2002	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2003	Indx[delBt.GetId()] = [rbId,Seq]
2004	Indx[ang.GetId()] = [rbId,Seq,ang]
2005	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2006	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2007	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2008	atms = ''
2009	for i in iMove:
2010	atms += ' %s,'%(atNames[i])
2011	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2012	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2013	return seqSizer
2014
2015	def SlideSizer():
2016
2017	def OnSlider(event):
2018	Obj = event.GetEventObject()
2019	rbData = Indx[Obj.GetId()]
2020	iSeq,angId = rbData['SelSeq']
2021	val = float(Obj.GetValue())/100.
2022	rbData['rbSeq'][iSeq][2] = val
2023	Indx[angId][2].SetValue('%8.2f'%(val))
2024	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2025
2026	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2027	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2028	iSeq,angId = rbData['SelSeq']
2029	angSlide = wx.Slider(ResidueRBDisplay,-1,
2030	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2031	style=wx.SL_HORIZONTAL)
2032	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2033	Indx[angSlide.GetId()] = rbData
2034	slideSizer.Add(angSlide,0)
2035	return slideSizer,angSlide
2036
2037	def FillRefChoice(rbId,rbData):
2038	choiceIds = [i for i in range(len(rbData['atNames']))]
2039	for seq in rbData['rbSeq']:
2040	for i in seq[3]:
2041	try:
2042	choiceIds.remove(i)
2043	except ValueError:
2044	pass
2045	rbRef = rbData['rbRef']
2046	for i in range(3):
2047	try:
2048	choiceIds.remove(rbRef[i])
2049	except ValueError:
2050	pass
2051	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2052	for i in range(3):
2053	refChoice[rbId][i].append(rbRef[i])
2054	refChoice[rbId][i].sort()
2055
2056	ResidueRBDisplay = wx.Panel(ResidueRB)
2057	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2058	for rbId in data['RBIds']['Residue']:
2059	rbData = data['Residue'][rbId]
2060	FillRefChoice(rbId,rbData)
2061	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2062	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2063	ResidueRBSizer.Add((5,5),0)
2064	if rbData['rbSeq']:
2065	slideSizer,angSlide = SlideSizer()
2066	if len(rbData['rbSeq']):
2067	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2068	'Sel Del Bond Angle Riding atoms'),
2069	0,wx.ALIGN_CENTER_VERTICAL)
2070	for iSeq,Seq in enumerate(rbData['rbSeq']):
2071	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2072	if rbData['rbSeq']:
2073	ResidueRBSizer.Add(slideSizer,)
2074	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,100*'-'))
2075
2076	ResidueRBSizer.Add((5,25),)
2077	ResidueRBSizer.Layout()
2078	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2079	Size = ResidueRBSizer.GetMinSize()
2080	Size[0] += 40
2081	Size[1] = max(Size[1],450) + 20
2082	ResidueRBDisplay.SetSize(Size)
2083	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2084
2085	def SetStatusLine(text):
2086	G2frame.GetStatusBar().SetStatusText(text)
2087
2088	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2089	#G2frame.SetLabel(G2frame.GetLabel().split('\|\|')[0]+' \|\| '+'Rigid bodies')
2090	G2frame.SetTitle('Rigid bodies')
2091	SetStatusLine('')
2092	#G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
2093	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
2094	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
2095
2096	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
2097	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
2098	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
2099	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
2100	UpdateVectorRB()
2101	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2102	wx.CallAfter(OnPageChanged,None)

Note: See TracBrowser for help on using the repository browser.

Download in other formats: