Context Navigation

source: trunk/GSASIIconstrGUI.py @ 3510

Last change on this file since 3510 was 3510, checked in by svnjenkins, 5 years ago
CheckScalePhaseFractions?: use only on PWDR hists
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 98.9 KB

Line
1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2018-07-26 18:52:18 +0000 (Thu, 26 Jul 2018) $
5	# $Author: svnjenkins $
6	# $Revision: 3510 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 3510 2018-07-26 18:52:18Z svnjenkins $
9	########### SVN repository information ###################
10	'''
11	GSASIIconstrGUI: Constraint GUI routines
12	------------------------------------------
13
14	Used to define constraints and rigid bodies.
15
16	'''
17	from __future__ import division, print_function
18	import sys
19	import wx
20	import wx.grid as wg
21	import random as ran
22	import numpy as np
23	import numpy.ma as ma
24	import numpy.linalg as nl
25	import os.path
26	import GSASIIpath
27	GSASIIpath.SetVersionNumber("$Revision: 3510 $")
28	import GSASIIElem as G2elem
29	import GSASIIElemGUI as G2elemGUI
30	import GSASIIstrIO as G2stIO
31	import GSASIImapvars as G2mv
32	import GSASIImath as G2mth
33	import GSASIIlattice as G2lat
34	import GSASIIdataGUI as G2gd
35	import GSASIIctrlGUI as G2G
36	import GSASIIplot as G2plt
37	import GSASIIobj as G2obj
38	import GSASIIspc as G2spc
39	VERY_LIGHT_GREY = wx.Colour(235,235,235)
40
41	class ConstraintDialog(wx.Dialog):
42	'''Window to edit Constraint values
43	'''
44	def __init__(self,parent,title,text,data,separator='*',varname="",varyflag=False):
45	wx.Dialog.__init__(self,parent,-1,'Edit '+title,
46	pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
47	self.data = data[:]
48	self.newvar = [varname,varyflag]
49	panel = wx.Panel(self)
50	mainSizer = wx.BoxSizer(wx.VERTICAL)
51	topLabl = wx.StaticText(panel,-1,text)
52	mainSizer.Add((10,10),1)
53	mainSizer.Add(topLabl,0,wx.ALIGN_CENTER_VERTICAL\|wx.LEFT,10)
54	mainSizer.Add((10,10),1)
55	dataGridSizer = wx.FlexGridSizer(cols=3,hgap=2,vgap=2)
56	self.OkBtn = wx.Button(panel,wx.ID_OK)
57	for id in range(len(self.data)):
58	lbl1 = lbl = str(self.data[id][1])
59	if lbl[-1] != '=': lbl1 = lbl + ' ' + separator + ' '
60	name = wx.StaticText(panel,wx.ID_ANY,lbl1,
61	style=wx.ALIGN_RIGHT)
62	scale = G2G.ValidatedTxtCtrl(panel,self.data[id],0,
63	typeHint=float,
64	OKcontrol=self.DisableOK)
65	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
66	dataGridSizer.Add(scale,0,wx.RIGHT,3)
67	if ':' in lbl:
68	dataGridSizer.Add(
69	wx.StaticText(panel,-1,G2obj.fmtVarDescr(lbl)),
70	0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
71	else:
72	dataGridSizer.Add((-1,-1))
73	if title == 'New Variable':
74	name = wx.StaticText(panel,wx.ID_ANY,"New variable's\nname (optional)",
75	style=wx.ALIGN_CENTER)
76	scale = G2G.ValidatedTxtCtrl(panel,self.newvar,0,
77	typeHint=str,notBlank=False)
78	dataGridSizer.Add(name,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,5)
79	dataGridSizer.Add(scale,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
80	self.refine = wx.CheckBox(panel,label='Refine?')
81	self.refine.SetValue(self.newvar[1]==True)
82	self.refine.Bind(wx.EVT_CHECKBOX, self.OnCheckBox)
83	dataGridSizer.Add(self.refine,0,wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL,3)
84
85	mainSizer.Add(dataGridSizer,0,wx.EXPAND)
86	self.OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
87	self.OkBtn.SetDefault()
88	cancelBtn = wx.Button(panel,wx.ID_CANCEL)
89	cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
90	btnSizer = wx.BoxSizer(wx.HORIZONTAL)
91	btnSizer.Add((20,20),1)
92	btnSizer.Add(self.OkBtn)
93	btnSizer.Add((20,20),1)
94	btnSizer.Add(cancelBtn)
95	btnSizer.Add((20,20),1)
96
97	mainSizer.Add(btnSizer,0,wx.EXPAND\|wx.BOTTOM\|wx.TOP, 10)
98	panel.SetSizer(mainSizer)
99	panel.Fit()
100	self.Fit()
101	self.CenterOnParent()
102
103	def DisableOK(self,setting):
104	if setting:
105	self.OkBtn.Enable()
106	else:
107	self.OkBtn.Disable()
108
109	def OnCheckBox(self,event):
110	self.newvar[1] = self.refine.GetValue()
111
112	def OnOk(self,event):
113	parent = self.GetParent()
114	parent.Raise()
115	self.EndModal(wx.ID_OK)
116
117	def OnCancel(self,event):
118	parent = self.GetParent()
119	parent.Raise()
120	self.EndModal(wx.ID_CANCEL)
121
122	def GetData(self):
123	return self.data
124
125	################################################################################
126	##### Constraints
127	################################################################################
128
129	def UpdateConstraints(G2frame,data):
130	'''Called when Constraints tree item is selected.
131	Displays the constraints in the data window
132	'''
133	if not data:
134	data.update({'Hist':[],'HAP':[],'Phase':[],'Global':[]}) #empty dict - fill it
135	if 'Global' not in data: #patch
136	data['Global'] = []
137	# DEBUG code ########################################
138	#import GSASIIconstrGUI
139	#reload(GSASIIconstrGUI)
140	#reload(G2obj)
141	#reload(G2stIO)
142	#import GSASIIstrMain
143	#reload(GSASIIstrMain)
144	#reload(G2mv)
145	#reload(G2gd)
146	###################################################
147	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
148	if not len(Phases) or not len(Histograms):
149	dlg = wx.MessageDialog(G2frame,'You need both phases and histograms to see Constraints',
150	'No phases or histograms')
151	dlg.CenterOnParent()
152	dlg.ShowModal()
153	dlg.Destroy()
154	return
155	G2obj.IndexAllIds(Histograms,Phases)
156	##################################################################################
157	# patch: convert old-style (str) variables in constraints to G2VarObj objects
158	for key,value in data.items():
159	if key.startswith('_'): continue
160	j = 0
161	for cons in value:
162	#print cons # DEBUG
163	for i in range(len(cons[:-3])):
164	if type(cons[i][1]) is str:
165	cons[i][1] = G2obj.G2VarObj(cons[i][1])
166	j += 1
167	if j:
168	print (str(key) + ': '+str(j)+' variable(s) as strings converted to objects')
169	##################################################################################
170	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
171	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
172	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
173	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
174	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','waveType','Vol','isMag',]
175	globalList = list(rbDict.keys())
176	globalList.sort()
177	try:
178	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
179	except KeyError:
180	G2frame.ErrorDialog('Constraint Error','Constraints cannot be set until a cycle of least squares'+
181	'has been run.\nWe suggest you refine a scale factor.')
182	return
183
184	# create a list of the phase variables
185	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
186	phaseList = []
187	for item in phaseDict:
188	if item.split(':')[2] not in badPhaseParms:
189	phaseList.append(item)
190	phaseList.sort()
191	phaseAtNames = {}
192	phaseAtTypes = {}
193	TypeList = []
194	for item in phaseList:
195	Split = item.split(':')
196	if Split[2][:2] in ['AU','Af','dA','AM']:
197	Id = int(Split[0])
198	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
199	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
200	if phaseAtTypes[item] not in TypeList:
201	TypeList.append(phaseAtTypes[item])
202	else:
203	phaseAtNames[item] = ''
204	phaseAtTypes[item] = ''
205
206	# create a list of the hist*phase variables
207	seqList = G2frame.testSeqRefineMode()
208	if seqList: # for sequential refinement, only process 1st histgram in list
209	histDict = {seqList[0]:Histograms[seqList[0]]}
210	else:
211	histDict = Histograms
212	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False,resetRefList=False)
213	hapList = sorted([i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)])
214	if seqList: # convert histogram # to wildcard
215	wildList = [] # list of variables with "*" for histogram number
216	for i in hapList:
217	s = i.split(':')
218	if s[1] == "": continue
219	s[1] = '*'
220	sj = ':'.join(s)
221	if sj not in wildList: wildList.append(sj)
222	hapList = wildList
223	histVary,histDict,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
224	histList = []
225	for item in histDict:
226	if item.split(':')[2] not in ['Omega','Type','Chi','Phi',
227	'Azimuth','Gonio. radius',
228	'Lam1','Lam2','Back','Temperature','Pressure',
229	'FreePrm1','FreePrm2','FreePrm3',
230	]:
231	histList.append(item)
232	histList.sort()
233	if seqList: # convert histogram # to wildcard
234	wildList = [] # list of variables with "*" for histogram number
235	for i in histList:
236	s = i.split(':')
237	if s[1] == "": continue
238	s[1] = '*'
239	sj = ':'.join(s)
240	if sj not in wildList: wildList.append(sj)
241	histList = wildList
242	Indx = {}
243	G2frame.Page = [0,'phs']
244
245	def FindEquivVarb(name,nameList):
246	'Creates a list of variables appropriate to constrain with name'
247	outList = []
248	#phlist = []
249	items = name.split(':')
250	namelist = [items[2],]
251	if 'dA' in name:
252	namelist = ['dAx','dAy','dAz']
253	elif 'AU' in name:
254	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
255	elif 'AM' in name:
256	namelist = ['AMx','AMy','AMz']
257	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
258	namelist = ['A0','A1','A2','A3','A4','A5']
259	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
260	namelist = ['D11','D22','D33','D12','D13','D23']
261	elif 'Tm' in name:
262	namelist = ['Tmin','Tmax']
263	elif 'RB' in name:
264	rbfx = 'RB'+items[2][2]
265	if 'T' in name and 'Tr' not in name:
266	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
267	if 'L' in name:
268	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
269	if 'S' in name:
270	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
271	if 'U' in name:
272	namelist = [rbfx+'U',]
273
274	for item in nameList:
275	keys = item.split(':')
276	#if keys[0] not in phlist:
277	# phlist.append(keys[0])
278	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
279	keys[1] = '*'
280	mitem = ':'.join(keys)
281	if mitem == name: continue
282	if mitem not in outList: outList.append(mitem)
283	elif keys[2] in namelist and item != name:
284	outList.append(item)
285	return outList
286
287	def SelectVarbs(page,FrstVarb,varList,legend,constType):
288	'''Select variables used in constraints after one variable has
289	been selected. This routine determines the appropriate variables to be
290	used based on the one that has been selected and asks for more to be added.
291
292	It then creates the constraint and adds it to the constraints list.
293
294	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
295	OnAddHold)
296
297	:param list page: defines calling page -- type of variables to be used
298	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
299	:param list varList: list of other appropriate variables to select from
300	:param str legend: header for selection dialog
301	:param str constType: type of constraint to be generated
302	:returns: a constraint, as defined in
303	:ref:`GSASIIobj <Constraint_definitions_table>`
304	'''
305	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
306	meaning = G2obj.getDescr(FrstVarb.name)
307	if not meaning:
308	meaning = "(no definition found!)"
309	l = str(FrstVarb).split(':')
310	# make lists of phases & histograms to iterate over
311	phaselist = [l[0]]
312	if l[0]:
313	phaselbl = ['phase #'+l[0]]
314	if len(Phases) > 1:
315	phaselist += ['all']
316	phaselbl += ['all phases']
317	else:
318	phaselbl = ['']
319	histlist = [l[1]]
320	if l[1] == '*':
321	pass
322	elif l[1]:
323	histlbl = ['histogram #'+l[1]]
324	if len(Histograms) > 1:
325	histlist += ['all']
326	histlbl += ['all histograms']
327	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
328	i = 0
329	for hist in Histograms:
330	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
331	if i > 1:
332	histlist += ['all='+typ]
333	histlbl += ['all '+typ+' histograms']
334	else:
335	histlbl = ['']
336	# make a list of equivalent parameter names
337	nameList = [FrstVarb.name]
338	for var in varList:
339	nam = var.split(":")[2]
340	if nam not in nameList: nameList += [nam]
341	# add "wild-card" names to the list of variables
342	if l[1] == '*':
343	pass
344	elif page[1] == 'phs':
345	if 'RB' in FrstVarb.name:
346	pass
347	elif FrstVarb.atom is None:
348	for nam in nameList:
349	for ph,plbl in zip(phaselist,phaselbl):
350	if plbl: plbl = 'For ' + plbl
351	var = ph+"::"+nam
352	if var == str(FrstVarb) or var in varList: continue
353	varList += [var]
354	choices.append([var,plbl,meaning])
355	else:
356	for nam in nameList:
357	for ph,plbl in zip(phaselist,phaselbl):
358	if plbl: plbl = ' in ' + plbl
359	for atype in ['']+TypeList:
360	if atype:
361	albl = "For "+atype+" atoms"
362	akey = "all="+atype
363	else:
364	albl = "For all atoms"
365	akey = "all"
366	var = ph+"::"+nam+":"+akey
367	if var == str(FrstVarb) or var in varList: continue
368	varList += [var]
369	choices.append([var,albl+plbl,meaning])
370	elif page[1] == 'hap':
371	if FrstVarb.name == "Scale":
372	meaning = "Phase fraction"
373	for nam in nameList:
374	for ph,plbl in zip(phaselist,phaselbl):
375	if plbl: plbl = 'For ' + plbl
376	for hst,hlbl in zip(histlist,histlbl):
377	if hlbl:
378	if plbl:
379	hlbl = ' in ' + hlbl
380	else:
381	hlbl = 'For ' + hlbl
382	var = ph+":"+hst+":"+nam
383	if var == str(FrstVarb) or var in varList: continue
384	varList += [var]
385	choices.append([var,plbl+hlbl,meaning])
386	elif page[1] == 'hst':
387	if FrstVarb.name == "Scale":
388	meaning = "Scale factor"
389	for nam in nameList:
390	for hst,hlbl in zip(histlist,histlbl):
391	if hlbl:
392	hlbl = 'For ' + hlbl
393	var = ":"+hst+":"+nam
394	if var == str(FrstVarb) or var in varList: continue
395	varList += [var]
396	choices.append([var,hlbl,meaning])
397	elif page[1] == 'glb' or page[1] == 'sym':
398	pass
399	else:
400	raise Exception('Unknown constraint page '+ page[1])
401	if len(choices):
402	l1 = l2 = 1
403	for i1,i2,i3 in choices:
404	l1 = max(l1,len(i1))
405	l2 = max(l2,len(i2))
406	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
407	atchoices = [fmt.format(*i1) for i1 in choices] # reformat list as str with columns
408	dlg = G2G.G2MultiChoiceDialog(
409	G2frame,legend,
410	'Constrain '+str(FrstVarb)+' with...',atchoices,
411	toggle=False,size=(625,400),monoFont=True)
412	dlg.CenterOnParent()
413	res = dlg.ShowModal()
414	Selections = dlg.GetSelections()[:]
415	dlg.Destroy()
416	if res != wx.ID_OK: return []
417	if len(Selections) == 0:
418	dlg = wx.MessageDialog(
419	G2frame,
420	'No variables were selected to include with '+str(FrstVarb),
421	'No variables')
422	dlg.CenterOnParent()
423	dlg.ShowModal()
424	dlg.Destroy()
425	return []
426	else:
427	dlg = wx.MessageDialog(
428	G2frame,
429	'There are no appropriate variables to include with '+str(FrstVarb),
430	'No variables')
431	dlg.CenterOnParent()
432	dlg.ShowModal()
433	dlg.Destroy()
434	return []
435	# now process the variables provided by the user
436	varbs = [str(FrstVarb),] # list of selected variables
437	for sel in Selections:
438	var = varList[sel]
439	# phase(s) included
440	l = var.split(':')
441	if l[0] == "all":
442	phlist = [str(Phases[phase]['pId']) for phase in Phases]
443	else:
444	phlist = [l[0]]
445	# histogram(s) included
446	if l[1] == "all":
447	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
448	elif '=' in l[1]:
449	htyp = l[1].split('=')[1]
450	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
451	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
452	else:
453	hstlist = [l[1]]
454	if len(l) == 3:
455	for ph in phlist:
456	for hst in hstlist:
457	var = ph + ":" + hst + ":" + l[2]
458	if var in varbs: continue
459	varbs.append(var)
460	else: # constraints with atoms or rigid bodies
461	if len(l) == 5: # rigid body parameter
462	var = ':'.join(l)
463	if var in varbs: continue
464	varbs.append(var)
465	elif l[3] == "all":
466	for ph in phlist:
467	key = G2obj.LookupPhaseName(ph)[0]
468	for hst in hstlist: # should be blank
469	for iatm,at in enumerate(Phases[key]['Atoms']):
470	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
471	if var in varbs: continue
472	varbs.append(var)
473	elif '=' in l[3]:
474	for ph in phlist:
475	key = G2obj.LookupPhaseName(ph)[0]
476	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
477	for hst in hstlist: # should be blank
478	atyp = l[3].split('=')[1]
479	for iatm,at in enumerate(Phases[key]['Atoms']):
480	if at[ct] != atyp: continue
481	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
482	if var in varbs: continue
483	varbs.append(var)
484	else:
485	for ph in phlist:
486	key = G2obj.LookupPhaseName(ph)[0]
487	for hst in hstlist: # should be blank
488	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
489	if var in varbs: continue
490	varbs.append(var)
491	if len(varbs) >= 1 or 'constraint' in constType:
492	constr = [[1.0,FrstVarb]]
493	for item in varbs[1:]:
494	constr += [[1.0,G2obj.G2VarObj(item)]]
495	if 'equivalence' in constType:
496	return [constr+[None,None,'e']]
497	elif 'function' in constType:
498	return [constr+[None,False,'f']]
499	elif 'constraint' in constType:
500	return [constr+[1.0,None,'c']]
501	else:
502	raise Exception('Unknown constraint type: '+str(constType))
503	else:
504	dlg = wx.MessageDialog(
505	G2frame,
506	'There are no selected variables to include with '+str(FrstVarb),
507	'No variables')
508	dlg.CenterOnParent()
509	dlg.ShowModal()
510	dlg.Destroy()
511	return []
512
513	def FindAllCons(data):
514	''' Find all constraints
515	'''
516	allcons = []
517	for key in data:
518	if key.startswith('_'): continue
519	allcons += data[key]
520	return allcons
521
522	def CheckConstraints(constraintSet):
523	'''Check for errors in a set of constraints. Constraints based on symmetry (etc.)
524	are generated by running :func:`GSASIIstrIO.GetPhaseData`.
525	'''
526	G2mv.InitVars()
527	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(constraintSet)
528	# generate symmetry constraints to check for conflicts
529	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
530	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
531	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
532	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
533	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
534	Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
535	return G2mv.CheckConstraints('',constDictList,fixedList)
536
537	def CheckAddedConstraint(newcons):
538	'''Check a new constraint that has just been input.
539	If there is an error display a message and discard the last entry
540
541	Since the varylist is not available, no warning messages
542	should be generated here
543
544	:returns: True if constraint should be added
545	'''
546
547	allcons1 = FindAllCons(data)
548	allcons = allcons1[:]
549	allcons += newcons
550	if not len(allcons): return True
551	errmsg,warnmsg = CheckConstraints(allcons)
552	if errmsg:
553	G2frame.ErrorDialog('Constraint Error',
554	'Error with newly added constraint:\n'+errmsg+
555	'\nIgnoring newly added constraint',parent=G2frame)
556	# reset error status
557	errmsg,warnmsg = CheckConstraints(allcons1)
558	if errmsg:
559	print (errmsg)
560	print (G2mv.VarRemapShow([],True))
561	return False
562	elif warnmsg:
563	print ('Unexpected contraint warning:\n'+warnmsg)
564	return True
565
566	def CheckChangedConstraint():
567	'''Check all constraints after an edit has been made.
568	If there is an error display a message and reject the change.
569
570	Since the varylist is not available, no warning messages
571	should be generated.
572
573	:returns: True if the edit should be retained
574	'''
575	allcons = FindAllCons(data)
576	if not len(allcons): return True
577	errmsg,warnmsg = CheckConstraints(allcons)
578	if errmsg:
579	G2frame.ErrorDialog('Constraint Error',
580	'Error after editing constraint:\n'+errmsg+
581	'\nDiscarding last constraint edit',parent=G2frame)
582	# reset error status
583	errmsg,warnmsg = CheckConstraints(allcons)
584	if errmsg:
585	print (errmsg)
586	print (G2mv.VarRemapShow([],True))
587	return False
588	elif warnmsg:
589	print ('Unexpected contraint warning:\n'+warnmsg)
590	return True
591
592	def PageSelection(page):
593	'Decode page reference'
594	if page[1] == "phs":
595	vartype = "phase"
596	varList = phaseList
597	constrDictEnt = 'Phase'
598	elif page[1] == "hap":
599	vartype = "Histogram*Phase"
600	varList = hapList
601	constrDictEnt = 'HAP'
602	elif page[1] == "hst":
603	vartype = "Histogram"
604	varList = histList
605	constrDictEnt = 'Hist'
606	elif page[1] == "glb":
607	vartype = "Global"
608	varList = globalList
609	constrDictEnt = 'Global'
610	elif page[1] == "sym":
611	return None,None,None
612	else:
613	raise Exception('Should not happen!')
614	return vartype,varList,constrDictEnt
615
616	def OnAddHold(event):
617	'''Create a new Hold constraint
618
619	Hold constraints allows the user to select one variable (the list of available
620	variables depends on which tab is currently active).
621	'''
622	page = G2frame.Page
623	vartype,varList,constrDictEnt = PageSelection(page)
624	if vartype is None: return
625	varList = G2obj.SortVariables(varList)
626	title1 = "Hold "+vartype+" variable"
627	if not varList:
628	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
629	parent=G2frame)
630	return
631	l2 = l1 = 1
632	for i in varList:
633	l1 = max(l1,len(i))
634	loc,desc = G2obj.VarDescr(i)
635	l2 = max(l2,len(loc))
636	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
637	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
638	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
639	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
640	dlg = G2G.G2MultiChoiceDialog(G2frame,
641	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
642	dlg.CenterOnParent()
643	if dlg.ShowModal() == wx.ID_OK:
644	for sel in dlg.GetSelections():
645	Varb = varList[sel]
646	VarObj = G2obj.G2VarObj(Varb)
647	newcons = [[[0.0,VarObj],None,None,'h']]
648	if CheckAddedConstraint(newcons):
649	data[constrDictEnt] += newcons
650	dlg.Destroy()
651	wx.CallAfter(OnPageChanged,None)
652
653	def OnAddEquivalence(event):
654	'''add an Equivalence constraint'''
655	page = G2frame.Page
656	vartype,varList,constrDictEnt = PageSelection(page)
657	if vartype is None: return
658	title1 = "Setup equivalent "+vartype+" variables"
659	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
660	if not varList:
661	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
662	parent=G2frame)
663	return
664	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
665	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
666
667	def OnAddAtomEquiv(event):
668	''' Add equivalences between all parameters on atoms '''
669	page = G2frame.Page
670	vartype,varList,constrDictEnt = PageSelection(page)
671	if vartype is None: return
672	title1 = "Setup equivalent atom variables"
673	title2 = "Select additional atoms(s) to be equivalent with "
674	if not varList:
675	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
676	parent=G2frame)
677	return
678	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
679	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
680
681	def OnAddRiding(event):
682	''' Add riding equivalences between all parameters on atoms '''
683	page = G2frame.Page
684	vartype,varList,constrDictEnt = PageSelection(page)
685	if vartype is None: return
686	title1 = "Setup riding atoms "
687	title2 = "Select additional atoms(s) to ride on "
688	if not varList:
689	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
690	parent=G2frame)
691	return
692	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
693	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
694
695	def OnAddFunction(event):
696	'''add a Function (new variable) constraint'''
697	page = G2frame.Page
698	vartype,varList,constrDictEnt = PageSelection(page)
699	if vartype is None: return
700	title1 = "Setup new variable based on "+vartype+" variables"
701	title2 = "Include additional "+vartype+" variable(s) to be included with "
702	if not varList:
703	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
704	parent=G2frame)
705	return
706	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
707	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
708
709	def OnAddConstraint(event):
710	'''add a constraint equation to the constraints list'''
711	page = G2frame.Page
712	vartype,varList,constrDictEnt = PageSelection(page)
713	if vartype is None: return
714	title1 = "Setup constraint on "+vartype+" variables"
715	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
716	if not varList:
717	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
718	parent=G2frame)
719	return
720	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
721	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
722
723	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
724	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
725	and OnAddConstraint. Then create and check the constraint.
726	'''
727	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
728	if constType == 'equivalence':
729	omitVars = G2mv.GetDependentVars()
730	else:
731	omitVars = []
732	varList = G2obj.SortVariables([i for i in varList if i not in omitVars])
733	l2 = l1 = 1
734	for i in varList:
735	l1 = max(l1,len(i))
736	loc,desc = G2obj.VarDescr(i)
737	l2 = max(l2,len(loc))
738	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
739	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
740	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
741	title1,varListlbl,monoFont=True,size=(625,400))
742	dlg.CenterOnParent()
743	if dlg.ShowModal() == wx.ID_OK:
744	if constType == 'equivalence':
745	omitVars = G2mv.GetDependentVars() + G2mv.GetIndependentVars()
746	sel = dlg.GetSelection()
747	FrstVarb = varList[sel]
748	VarObj = G2obj.G2VarObj(FrstVarb)
749	moreVarb = G2obj.SortVariables(FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
750	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
751	if len(newcons) > 0:
752	if CheckAddedConstraint(newcons):
753	data[constrDictEnt] += newcons
754	dlg.Destroy()
755	wx.CallAfter(OnPageChanged,None)
756
757	def FindNeighbors(phase,FrstName,AtNames):
758	General = phase['General']
759	cx,ct,cs,cia = General['AtomPtrs']
760	Atoms = phase['Atoms']
761	atNames = [atom[ct-1] for atom in Atoms]
762	Cell = General['Cell'][1:7]
763	Amat,Bmat = G2lat.cell2AB(Cell)
764	atTypes = General['AtomTypes']
765	Radii = np.array(General['BondRadii'])
766	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
767	Orig = atNames.index(FrstName.split()[1])
768	OType = Atoms[Orig][ct]
769	XYZ = G2mth.getAtomXYZ(Atoms,cx)
770	Neigh = []
771	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
772	dist = np.sqrt(np.sum(Dx**2,axis=1))
773	sumR = AtInfo[OType]+0.5 #H-atoms only!
774	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
775	for j in IndB[0]:
776	if j != Orig:
777	Neigh.append(AtNames[j])
778	return Neigh
779
780	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
781	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
782	check the constraints. Riding for H atoms only.
783	'''
784	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
785	for item in varList:
786	atName = G2obj.VarDescr(item)[0]
787	if atName in Atoms:
788	Atoms[atName].append(item)
789	AtNames = list(Atoms.keys())
790	AtNames.sort()
791	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
792	title1,AtNames,monoFont=True,size=(625,400))
793	dlg.CenterOnParent()
794	FrstAtom = ''
795	if dlg.ShowModal() == wx.ID_OK:
796	sel = dlg.GetSelection()
797	FrstAtom = AtNames[sel]
798	if 'riding' in constType:
799	phaseName = (FrstAtom.split(' in ')[1]).strip()
800	phase = Phases[phaseName]
801	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
802	else:
803	AtNames.remove(FrstAtom)
804	dlg.Destroy()
805	if FrstAtom == '':
806	print ('no atom selected')
807	return
808	dlg = G2G.G2MultiChoiceDialog(
809	G2frame,title2+FrstAtom,
810	'Constrain '+str(FrstAtom)+' with...',AtNames,
811	toggle=False,size=(625,400),monoFont=True)
812	if dlg.ShowModal() == wx.ID_OK:
813	Selections = dlg.GetSelections()[:]
814	else:
815	print ('no target atom selected')
816	dlg.Destroy()
817	return
818	dlg.Destroy()
819	for name in Atoms[FrstAtom]:
820	newcons = []
821	constr = []
822	if 'riding' in constType:
823	if 'AUiso' in name:
824	constr = [[1.0,G2obj.G2VarObj(name)]]
825	elif 'AU11' in name:
826	pass
827	elif 'AU' not in name:
828	constr = [[1.0,G2obj.G2VarObj(name)]]
829	else:
830	constr = [[1.0,G2obj.G2VarObj(name)]]
831	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
832	for sel in Selections:
833	name2 = Atoms[AtNames[sel]][0]
834	pid = name2.split(':',1)[0] #get phase id for 2nd atom
835	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
836	if 'riding' in constType:
837	pref = pid+pref
838	if 'AUiso' in pref:
839	parts = pref.split('AUiso')
840	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
841	elif 'AU' not in pref:
842	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
843	else:
844	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
845	if not constr:
846	continue
847	if 'frac' in pref and 'riding' not in constType:
848	newcons = [constr+[1.0,None,'c']]
849	else:
850	newcons = [constr+[None,None,'e']]
851	if len(newcons) > 0:
852	if CheckAddedConstraint(newcons):
853	data[constrDictEnt] += newcons
854	wx.CallAfter(OnPageChanged,None)
855
856	def MakeConstraintsSizer(name,pageDisplay):
857	'''Creates a sizer displaying all of the constraints entered of
858	the specified type.
859
860	:param str name: the type of constraints to be displayed ('HAP',
861	'Hist', 'Phase', 'Global', 'Sym-Generated')
862	:param wx.Panel pageDisplay: parent panel for sizer
863	:returns: wx.Sizer created by method
864	'''
865	if name == 'Sym-Generated': #show symmetry generated constraints
866	Sizer1 = wx.BoxSizer(wx.VERTICAL)
867	Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
868	'Equivalences generated based on cell/space group input'))
869	Sizer1.Add((-1,5))
870	Sizer = wx.FlexGridSizer(0,2,0,0)
871	Sizer1.Add(Sizer)
872	for sym in G2mv.GetSymEquiv():
873	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
874	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
875	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
876	Sizer.Add((-1,-1))
877	Sizer.Add((-1,2))
878	return Sizer1
879	constSizer = wx.FlexGridSizer(0,6,0,0)
880	maxlen = 50 # characters before wrapping a constraint
881	for Id,item in enumerate(data[name]):
882	refineflag = False
883	helptext = ""
884	eqString = ['',]
885	problemItem = False
886	for term in item[:-3]:
887	if str(term[1]) in G2mv.problemVars:
888	problemItem = True
889	if item[-1] == 'h': # Hold on variable
890	constSizer.Add((-1,-1),0) # blank space for edit button
891	typeString = 'FIXED'
892	var = str(item[0][1])
893	varMean = G2obj.fmtVarDescr(var)
894	eqString[-1] = var +' '
895	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
896	elif isinstance(item[-1],str): # not true on original-style (2011?) constraints
897	constEdit = wx.Button(pageDisplay,wx.ID_ANY,'Edit',style=wx.BU_EXACTFIT)
898	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
899	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
900	Indx[constEdit.GetId()] = [Id,name]
901	if item[-1] == 'f':
902	helptext = "A new variable"
903	if item[-3]:
904	helptext += " named "+str(item[-3])
905	helptext += " is created from a linear combination of the following variables:\n"
906	for term in item[:-3]:
907	var = str(term[1])
908	if len(eqString[-1]) > maxlen:
909	eqString.append(' ')
910	m = term[0]
911	if eqString[-1] != '':
912	if m >= 0:
913	eqString[-1] += ' + '
914	else:
915	eqString[-1] += ' - '
916	m = abs(m)
917	eqString[-1] += '%.3f*%s '%(m,var)
918	varMean = G2obj.fmtVarDescr(var)
919	helptext += "\n" + var + " ("+ varMean + ")"
920	if '_Explain' in data:
921	if data['_Explain'].get(item[-3]):
922	helptext += '\n\n'
923	helptext += data['_Explain'][item[-3]]
924	# typeString = 'NEWVAR'
925	# if item[-3]:
926	# eqString[-1] += ' = '+item[-3]
927	# else:
928	# eqString[-1] += ' = New Variable'
929	if item[-3]:
930	typeString = item[-3] + ' = '
931	else:
932	typeString = 'New Variable = '
933	#print 'refine',item[-2]
934	refineflag = True
935	elif item[-1] == 'c':
936	helptext = "The following variables constrained to equal a constant:"
937	for term in item[:-3]:
938	var = str(term[1])
939	if len(eqString[-1]) > maxlen:
940	eqString.append(' ')
941	if eqString[-1] != '':
942	if term[0] > 0:
943	eqString[-1] += ' + '
944	else:
945	eqString[-1] += ' - '
946	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
947	varMean = G2obj.fmtVarDescr(var)
948	helptext += "\n" + var + " ("+ varMean + ")"
949	typeString = 'CONST'
950	eqString[-1] += ' = '+str(item[-3])
951	elif item[-1] == 'e':
952	helptext = "The following variables are set to be equivalent, noting multipliers:"
953	for term in item[:-3]:
954	var = str(term[1])
955	if term[0] == 0: term[0] = 1.0
956	if len(eqString[-1]) > maxlen:
957	eqString.append(' ')
958	if eqString[-1] == '':
959	eqString[-1] += var+' '
960	first = term[0]
961	else:
962	eqString[-1] += ' = %.3f*%s '%(first/term[0],var)
963	varMean = G2obj.fmtVarDescr(var)
964	helptext += "\n" + var + " ("+ varMean + ")"
965	typeString = 'EQUIV'
966	else:
967	print ('Unexpected constraint'+item)
968
969	else:
970	print ('Removing old-style constraints')
971	data[name] = []
972	return constSizer
973	constDel = wx.Button(pageDisplay,wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
974	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
975	Indx[constDel.GetId()] = [Id,name]
976	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
977	if helptext:
978	ch = G2G.HelpButton(pageDisplay,helptext)
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	if refineflag:
983	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
984	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
985	else:
986	constSizer.Add((-1,-1))
987	constSizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,typeString),
988	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
989	if problemItem: eqString[-1] += ' -- Conflict: see console'
990	if len(eqString) > 1:
991	Eq = wx.BoxSizer(wx.VERTICAL)
992	for s in eqString:
993	line = wx.StaticText(pageDisplay,wx.ID_ANY,s)
994	if problemItem: line.SetBackgroundColour(wx.YELLOW)
995	Eq.Add(line,0,wx.ALIGN_CENTER_VERTICAL)
996	Eq.Add((-1,4))
997	else:
998	Eq = wx.StaticText(pageDisplay,wx.ID_ANY,eqString[0])
999	if problemItem: Eq.SetBackgroundColour(wx.YELLOW)
1000	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
1001	return constSizer
1002
1003	def OnConstDel(event):
1004	'Delete a constraint'
1005	Obj = event.GetEventObject()
1006	Id,name = Indx[Obj.GetId()]
1007	del data[name][Id]
1008	allcons = FindAllCons(data) #should I call CheckChangedConstraint() instead?
1009	if not len(allcons): return
1010	CheckConstraints(allcons)
1011	wx.CallAfter(OnPageChanged,None)
1012
1013	def OnConstEdit(event):
1014	'''Called to edit an individual contraint in response to a
1015	click on its Edit button
1016	'''
1017	Obj = event.GetEventObject()
1018	Id,name = Indx[Obj.GetId()]
1019	if data[name][Id][-1] == 'f':
1020	items = data[name][Id][:-3]
1021	constType = 'New Variable'
1022	if data[name][Id][-3]:
1023	varname = data[name][Id][-3]
1024	else:
1025	varname = ""
1026	lbl = 'Enter value for each term in constraint; sum = new variable'
1027	dlg = ConstraintDialog(G2frame,constType,lbl,items,
1028	varname=varname,varyflag=data[name][Id][-2])
1029	elif data[name][Id][-1] == 'c':
1030	items = data[name][Id][:-3]+[
1031	[data[name][Id][-3],'fixed value =']]
1032	constType = 'Constraint'
1033	lbl = 'Edit value for each term in constant constraint sum'
1034	dlg = ConstraintDialog(G2frame,constType,lbl,items)
1035	elif data[name][Id][-1] == 'e':
1036	items = data[name][Id][:-3]
1037	constType = 'Equivalence'
1038	lbl = 'The following terms are set to be equal:'
1039	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
1040	else:
1041	return
1042	try:
1043	prev = data[name][Id][:]
1044	if dlg.ShowModal() == wx.ID_OK:
1045	result = dlg.GetData()
1046	for i in range(len(data[name][Id][:-3])):
1047	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
1048	data[name][Id][i] = list(data[name][Id][i])
1049	data[name][Id][i][0] = result[i][0]
1050	if data[name][Id][-1] == 'c':
1051	data[name][Id][-3] = str(result[-1][0])
1052	elif data[name][Id][-1] == 'f':
1053	# process the variable name to put in global form (::var)
1054	varname = str(dlg.newvar[0]).strip().replace(' ','_')
1055	if varname.startswith('::'):
1056	varname = varname[2:]
1057	varname = varname.replace(':',';')
1058	if varname:
1059	data[name][Id][-3] = varname
1060	else:
1061	data[name][Id][-3] = ''
1062	data[name][Id][-2] = dlg.newvar[1]
1063	if not CheckChangedConstraint():
1064	data[name][Id] = prev
1065	except:
1066	import traceback
1067	print (traceback.format_exc())
1068	finally:
1069	dlg.Destroy()
1070	wx.CallAfter(OnPageChanged,None)
1071
1072	def UpdateConstraintPanel(panel,typ):
1073	'''Update the contents of the selected Constraint
1074	notebook tab. Called in :func:`OnPageChanged`
1075	'''
1076	if panel.GetSizer(): panel.GetSizer().Clear(True)
1077	Siz = wx.BoxSizer(wx.VERTICAL)
1078	Siz.Add((5,5),0)
1079	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
1080	panel.SetSizer(Siz,True)
1081	Size = Siz.GetMinSize()
1082	Size[0] += 40
1083	Size[1] = max(Size[1],450) + 20
1084	panel.SetSize(Size)
1085	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1086	panel.Show()
1087
1088	def OnPageChanged(event):
1089	'''Called when a tab is pressed or when a "select tab" menu button is
1090	used (see RaisePage), or to refresh the current tab contents (event=None)
1091	'''
1092	if event: #page change event!
1093	page = event.GetSelection()
1094	else: # called directly, get current page
1095	page = G2frame.constr.GetSelection()
1096	G2frame.constr.ChangeSelection(page)
1097	text = G2frame.constr.GetPageText(page)
1098	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1099	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1100	if text == 'Histogram/Phase':
1101	enableEditCons = [False]+4*[True]
1102	G2frame.Page = [page,'hap']
1103	UpdateConstraintPanel(HAPConstr,'HAP')
1104	elif text == 'Histogram':
1105	enableEditCons = [False]+4*[True]
1106	G2frame.Page = [page,'hst']
1107	UpdateConstraintPanel(HistConstr,'Hist')
1108	elif text == 'Phase':
1109	enableEditCons = 5*[True]
1110	G2frame.Page = [page,'phs']
1111	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1112	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
1113	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1114	if GSASIIpath.GetConfigValue('debug'):
1115	print ('DBG_wx error: PhaseConstr not cleanly deleted after Refine')
1116	return
1117	UpdateConstraintPanel(PhaseConstr,'Phase')
1118	elif text == 'Global':
1119	enableEditCons = [False]+4*[True]
1120	G2frame.Page = [page,'glb']
1121	UpdateConstraintPanel(GlobalConstr,'Global')
1122	else:
1123	enableEditCons = 5*[False]
1124	G2frame.Page = [page,'sym']
1125	UpdateConstraintPanel(SymConstr,'Sym-Generated')
1126	# remove menu items when not allowed
1127	for obj,flag in zip(G2frame.dataWindow.ConstraintEdit.GetMenuItems(),enableEditCons):
1128	obj.Enable(flag)
1129	G2frame.dataWindow.SetDataSize()
1130
1131	def RaisePage(event):
1132	'Respond to a "select tab" menu button'
1133	try:
1134	i = (G2G.wxID_CONSPHASE,
1135	G2G.wxID_CONSHAP,
1136	G2G.wxID_CONSHIST,
1137	G2G.wxID_CONSGLOBAL,
1138	G2G.wxID_CONSSYM,
1139	).index(event.GetId())
1140	G2frame.constr.SetSelection(i)
1141	wx.CallAfter(OnPageChanged,None)
1142	except ValueError:
1143	print('Unexpected event in RaisePage')
1144
1145	def SetStatusLine(text):
1146	G2frame.GetStatusBar().SetStatusText(text,1)
1147
1148	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.ConstraintMenu)
1149	SetStatusLine('')
1150
1151	G2frame.Bind(wx.EVT_MENU, OnAddConstraint, id=G2G.wxID_CONSTRAINTADD)
1152	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1153	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1154	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1155	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1156	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1157	# tab commands
1158	for id in (G2G.wxID_CONSPHASE,
1159	G2G.wxID_CONSHAP,
1160	G2G.wxID_CONSHIST,
1161	G2G.wxID_CONSGLOBAL,
1162	G2G.wxID_CONSSYM,
1163	):
1164	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1165
1166	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1167	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1168	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1169	# note that order of pages is hard-coded in RaisePage
1170	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1171	G2frame.constr.AddPage(PhaseConstr,'Phase')
1172	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1173	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1174	HistConstr = wx.ScrolledWindow(G2frame.constr)
1175	G2frame.constr.AddPage(HistConstr,'Histogram')
1176	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1177	G2frame.constr.AddPage(GlobalConstr,'Global')
1178	SymConstr = wx.ScrolledWindow(G2frame.constr)
1179	G2frame.constr.AddPage(SymConstr,'Sym-Generated')
1180	wx.CallAfter(OnPageChanged,None)
1181	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1182	# validate all the constrants -- should not see any errors here normally
1183	allcons = FindAllCons(data)
1184	if not len(allcons): return
1185	errmsg,warnmsg = CheckConstraints(allcons)
1186	if errmsg:
1187	G2frame.ErrorDialog('Constraint Error',
1188	'Error in constraints:\n'+errmsg+'\nCheck console output for more information',
1189	parent=G2frame)
1190	print (errmsg)
1191	print (G2mv.VarRemapShow([],True))
1192	elif warnmsg:
1193	print ('Unexpected contraint warning:\n'+warnmsg)
1194
1195	################################################################################
1196	# check scale & phase fractions, create constraint if needed
1197	################################################################################
1198	def CheckAllScalePhaseFractions(G2frame):
1199	'''Check if scale factor and all phase fractions are refined without a constraint
1200	for all used histograms, if so, offer the user a chance to create a constraint
1201	on the sum of phase fractions
1202	'''
1203	histograms, phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1204	for i,hist in enumerate(histograms):
1205	CheckScalePhaseFractions(G2frame,hist,histograms,phases)
1206
1207	def CheckScalePhaseFractions(G2frame,hist,histograms,phases):
1208	'''Check if scale factor and all phase fractions are refined without a constraint
1209	for histogram hist, if so, offer the user a chance to create a constraint
1210	on the sum of phase fractions
1211	'''
1212	if G2frame.testSeqRefineMode():
1213	histStr = '*'
1214	else:
1215	histStr = str(histograms[hist]['hId'])
1216	# Is this powder?
1217	if not hist.startswith('PWDR '): return
1218	# do this only if the scale factor is varied
1219	if not histograms[hist]['Sample Parameters']['Scale'][1]: return
1220	# are all phase fractions varied in all used histograms?
1221	phaseCount = 0
1222	for p in phases:
1223	if hist not in phases[p]['Histograms']: continue
1224	if phases[p]['Histograms'][hist]['Use'] and not phases[p]['Histograms'][hist]['Scale'][1]:
1225	return
1226	else:
1227	phaseCount += 1
1228
1229	# all phase fractions and scale factor varied, now scan through constraints
1230	sub = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1231	Constraints = G2frame.GPXtree.GetItemPyData(sub)
1232	fracConstr = False
1233	for c in Constraints.get('HAP',[]):
1234	if c[-1] != 'c': continue
1235	if not c[-3]: continue
1236	if len(c[:-3]) != phaseCount: continue
1237	# got a constraint equation with right number of terms, is it on phase fractions for
1238	# the correct histogram?
1239	if all([(i[1].name == 'Scale' and i[1].varname().split(':')[1] == histStr) for i in c[:-3]]):
1240	# got a constraint, this is OK
1241	return
1242	dlg = wx.MessageDialog(G2frame,
1243	'You are refining the scale factor and all phase fractions for histogram #'+
1244	histStr+'. This will produce an unstable refinement. '+
1245	'Do you want to constrain the sum of phase fractions?',
1246	'Create constraint?',
1247	wx.OK\|wx.CANCEL)
1248	if dlg.ShowModal() != wx.ID_OK:
1249	dlg.Destroy()
1250	return
1251	dlg.Destroy()
1252
1253	constr = []
1254	for p in phases:
1255	if hist not in phases[p]['Histograms']: continue
1256	if not phases[p]['Histograms'][hist]['Use']: continue
1257	constr += [[1.0,G2obj.G2VarObj(':'.join((str(phases[p]['pId']),histStr,'Scale')))]]
1258	constr += [1.0,None,'c']
1259	Constraints['HAP'] += [constr]
1260
1261	################################################################################
1262	#### Make nuclear/magnetic phase transition constraints - called by OnTransform in G2phsGUI
1263	################################################################################
1264
1265	def TransConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1266	'''Add constraints for new magnetic phase created via transformation of old
1267	nuclear one
1268	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1269	'''
1270
1271	def SetUniqAj(pId,Aname,SGLaue):
1272	if SGLaue in ['4/m','4/mmm'] and iA in [0,1]:
1273	parm = '%d::%s'%(pId,'A0')
1274	elif SGLaue in ['m3','m3m'] and iA in [0,1,2]:
1275	parm = '%d::%s'%(pId,'A0')
1276	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3'] and iA in [0,1,3]:
1277	parm = '%d::%s'%(pId,'A0')
1278	elif SGLaue in ['3R', '3mR']:
1279	if ia in [0,1,2]:
1280	parm = '%d::%s'%(pId,'A0')
1281	else:
1282	parm = '%d::%s'%(pId,'A3')
1283	else:
1284	parm = '%d::%s'%(pId,Aname)
1285	return parm
1286
1287	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1288	UseList = newPhase['Histograms']
1289	detTrans = np.abs(nl.det(Trans))
1290	invTrans = nl.inv(Trans)
1291	# print 'invTrans',invTrans
1292	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1293
1294	opId = oldPhase['pId']
1295	npId = newPhase['pId']
1296	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1297	nAtoms = newPhase['Atoms']
1298	oSGData = oldPhase['General']['SGData']
1299	nSGData = newPhase['General']['SGData']
1300	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1301	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1302	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1303	if not item:
1304	return
1305	constraints = G2frame.GPXtree.GetItemPyData(item)
1306	parmDict = {}
1307	varyList = []
1308	xnames = ['dAx','dAy','dAz']
1309	unames = [['AU11','AU12','AU13'],['AU12','AU22','AU23'],['AU13','AU23','AU33']]
1310	# Us = ['U11','U22','U33','U12','U13','U23']
1311	Uids = [[0,0,'AU11'],[1,1,'AU22'],[2,2,'AU33'],[0,1,'AU12'],[0,2,'AU13'],[1,2,'AU23']]
1312	for ia,code in enumerate(atCodes):
1313	atom = nAtoms[ia]
1314	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1315	CSX = G2spc.GetCSxinel(siteSym)
1316	CSU = G2spc.GetCSuinel(siteSym)
1317	item = code.split('+')[0]
1318	iat,opr = item.split(':')
1319	Nop = abs(int(opr))%100-1
1320	if '-' in opr:
1321	Nop *= -1
1322	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1323	if Nop < 0: #inversion
1324	Opr *= -1
1325	XOpr = np.inner(Opr,invTrans)
1326	# for ix,name in enumerate(xnames):
1327	for ix in list(set(CSX[0])):
1328	if not ix:
1329	continue
1330	name = xnames[ix-1]
1331	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1332	DepCons = []
1333	for iop,opval in enumerate(XOpr[ix-1]):
1334	if opval:
1335	DepCons.append([opval,G2obj.G2VarObj('%d::%s:%s'%(opId,xnames[iop],iat))])
1336	if len(DepCons) == 1:
1337	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1338	elif len(DepCons) > 1:
1339	for Dep in DepCons:
1340	Dep[0] *= -1
1341	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1342	for name in ['Afrac','AUiso']:
1343	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1344	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1345	constraints['Phase'].append([IndpCon,DepCons,None,None,'e'])
1346	# for iu,Uid in enumerate(Uids):
1347	for iu in list(set(CSU[0])):
1348	if not iu:
1349	continue
1350	Uid = Uids[iu-1]
1351	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(npId,Uid[2],ia))]
1352	DepCons = []
1353	for iau in range(3):
1354	for ibu in range(3):
1355	if abs(Trans[Uid[0],iau]) > 1.e-4 and abs(Trans[Uid[1],ibu]) > 1.e-4:
1356	parm = '%d::%s:%s'%(opId,unames[ibu][iau],iat)
1357	if not parm in varyList:
1358	varyList.append(parm)
1359	DepCons.append([Trans[ibu,iau]/detTrans,G2obj.G2VarObj(parm)])
1360	if len(DepCons) == 1:
1361	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1362	elif len(DepCons) > 1:
1363	for Dep in DepCons:
1364	Dep[0] *= -1
1365	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1366
1367	#how do I do Uij's for most Trans?
1368	Anames = [['A0','A3','A4'],['A3','A1','A5'],['A4','A5','A2']]
1369	As = ['A0','A1','A2','A3','A4','A5']
1370	Aids = [[0,0,'A0'],[1,1,'A1'],[2,2,'A2'],[0,1,'A3'],[0,2,'A4'],[1,2,'A5']]
1371	Axes = ['a','b','c']
1372	Holds = []
1373	for iA,Aid in enumerate(Aids):
1374	parm = SetUniqAj(npId,Aid[2],nSGData['SGLaue'])
1375	parmDict[parm] = nAcof[iA]
1376	varyList.append(parm)
1377	IndpCon = [1.0,G2obj.G2VarObj(parm)]
1378	DepCons = []
1379	for iat in range(3):
1380	if nSGData['SGLaue'] in ['-1','2/m']: #set holds
1381	if (abs(nAcof[iA]) < 1.e-8) and (abs(Trans[Aid[0],Aid[1]]) < 1.e-8):
1382	if Axes[iat] != nSGData['SGUniq'] and nSGData['SGLaue'] != oSGData['SGLaue']:
1383	HoldObj = G2obj.G2VarObj('%d::%s'%(npId,Aid[2]))
1384	if not HoldObj in Holds:
1385	constraints['Phase'].append([[0.0,HoldObj],None,None,'h'])
1386	Holds.append(HoldObj)
1387	continue
1388	for ibt in range(3):
1389	if abs(Trans[Aid[0],iat]) > 1.e-4 and abs(Trans[Aid[1],ibt]) > 1.e-4 and abs(oAcof[iA]) > 1.e-8:
1390	parm = SetUniqAj(opId,Anames[ibt][iat],nSGData['SGLaue'])
1391	parmDict[parm] = oAcof[As.index(Anames[ibt][iat])]
1392	if not parm in varyList:
1393	varyList.append(parm)
1394	DepCons.append([Trans[ibt,iat],G2obj.G2VarObj(parm)])
1395	if len(DepCons) == 1:
1396	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1397	elif len(DepCons) > 1:
1398	for Dep in DepCons:
1399	Dep[0] *= -1
1400	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1401	# constDict,fixedList,ignored = G2stIO.ProcessConstraints(constraints['Phase'])
1402	# groups,parmlist = G2mv.GroupConstraints(constDict)
1403	# G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,parmDict)
1404	# print 'old',parmDict
1405	# G2mv.Dict2Map(parmDict,varyList)
1406	# print 'new',parmDict
1407	for hId,hist in enumerate(UseList): #HAP - seems OK
1408	ohapkey = '%d:%d:'%(opId,hId)
1409	nhapkey = '%d:%d:'%(npId,hId)
1410	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1411	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1412	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1413	for name in ['Size;i','Mustrain;i']:
1414	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1415	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1416	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1417
1418	################################################################################
1419	#### Rigid bodies
1420	################################################################################
1421
1422	def UpdateRigidBodies(G2frame,data):
1423	'''Called when Rigid bodies tree item is selected.
1424	Displays the rigid bodies in the data window
1425	'''
1426	if not data.get('RBIds') or not data:
1427	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1428	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1429
1430	global resList,rbId
1431	Indx = {}
1432	resList = []
1433	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1434
1435	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1436	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1437	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1438	VectorRBDisplay = wx.Panel(VectorRB)
1439	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1440	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1441	ResidueRBDisplay = wx.Panel(ResidueRB)
1442	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1443
1444	def OnPageChanged(event):
1445	global resList
1446	resList = []
1447	if event: #page change event!
1448	page = event.GetSelection()
1449	else:
1450	page = G2frame.rbBook.GetSelection()
1451	G2frame.rbBook.ChangeSelection(page)
1452	text = G2frame.rbBook.GetPageText(page)
1453	if text == 'Vector rigid bodies':
1454	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1455	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1456	G2frame.Page = [page,'vrb']
1457	UpdateVectorRB()
1458	elif text == 'Residue rigid bodies':
1459	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1460	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1461	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1462	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1463	G2frame.Page = [page,'rrb']
1464	UpdateResidueRB()
1465
1466	def getMacroFile(macName):
1467	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1468	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1469	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1470	style=wx.FD_OPEN \| wx.CHANGE_DIR)
1471	try:
1472	if dlg.ShowModal() == wx.ID_OK:
1473	macfile = dlg.GetPath()
1474	macro = open(macfile,'Ur')
1475	head = macro.readline()
1476	if macName not in head:
1477	print (head)
1478	print ('** ERROR - wrong restraint macro file selected, try again **')
1479	macro = []
1480	else: # cancel was pressed
1481	macro = []
1482	finally:
1483	dlg.Destroy()
1484	return macro #advanced past 1st line
1485
1486	def getTextFile():
1487	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1488	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1489	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1490	wx.FD_OPEN \| wx.CHANGE_DIR)
1491	try:
1492	if dlg.ShowModal() == wx.ID_OK:
1493	txtfile = dlg.GetPath()
1494	ext = os.path.splitext(txtfile)[1]
1495	text = open(txtfile,'Ur')
1496	else: # cancel was pressed
1497	ext = ''
1498	text = []
1499	finally:
1500	dlg.Destroy()
1501	if 'ent' in ext:
1502	ext = '.pdb'
1503	return text,ext.lower()
1504
1505	def OnImportRigidBody(event):
1506	page = G2frame.rbBook.GetSelection()
1507	if 'Vector' in G2frame.rbBook.GetPageText(page):
1508	pass
1509	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1510	ImportResidueRB()
1511
1512	def AddVectorRB(event):
1513	AtInfo = data['Vector']['AtInfo']
1514	dlg = G2G.MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1515	if dlg.ShowModal() == wx.ID_OK:
1516	nAtoms,nTrans = dlg.GetValues()
1517	rbId = ran.randint(0,sys.maxsize)
1518	vecMag = [1.0 for i in range(nTrans)]
1519	vecRef = [False for i in range(nTrans)]
1520	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1521	rbTypes = ['C' for i in range(nAtoms)]
1522	Info = G2elem.GetAtomInfo('C')
1523	AtInfo['C'] = [Info['Drad'],Info['Color']]
1524	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1525	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1526	data['RBIds']['Vector'].append(rbId)
1527	dlg.Destroy()
1528	UpdateVectorRB()
1529
1530	def AddResidueRB(event):
1531	AtInfo = data['Residue']['AtInfo']
1532	macro = getMacroFile('rigid body')
1533	if not macro:
1534	return
1535	macStr = macro.readline()
1536	while macStr:
1537	items = macStr.split()
1538	if 'I' == items[0]:
1539	rbId = ran.randint(0,sys.maxsize)
1540	rbName = items[1]
1541	rbTypes = []
1542	rbXYZ = []
1543	rbSeq = []
1544	atNames = []
1545	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1546	for iAtm in range(nAtms):
1547	macStr = macro.readline().split()
1548	atName = macStr[0]
1549	atType = macStr[1]
1550	atNames.append(atName)
1551	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1552	rbTypes.append(atType)
1553	if atType not in AtInfo:
1554	Info = G2elem.GetAtomInfo(atType)
1555	AtInfo[atType] = [Info['Drad'],Info['Color']]
1556	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1557	for iSeq in range(nSeq):
1558	macStr = macro.readline().split()
1559	mSeq = int(macStr[0])
1560	for jSeq in range(mSeq):
1561	macStr = macro.readline().split()
1562	iBeg = int(macStr[0])-1
1563	iFin = int(macStr[1])-1
1564	angle = 0.0
1565	nMove = int(macStr[2])
1566	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1567	rbSeq.append([iBeg,iFin,angle,iMove])
1568	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1569	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1570	'SelSeq':[0,0],'useCount':0}
1571	data['RBIds']['Residue'].append(rbId)
1572	print ('Rigid body '+rbName+' added')
1573	macStr = macro.readline()
1574	macro.close()
1575	UpdateResidueRB()
1576
1577	def ImportResidueRB():
1578	AtInfo = data['Residue']['AtInfo']
1579	text,ext = getTextFile()
1580	if not text:
1581	return
1582	rbId = ran.randint(0,sys.maxsize)
1583	rbTypes = []
1584	rbXYZ = []
1585	atNames = []
1586	txtStr = text.readline()
1587	if 'xyz' in ext:
1588	txtStr = text.readline()
1589	txtStr = text.readline()
1590	elif 'mol2' in ext:
1591	while 'ATOM' not in txtStr:
1592	txtStr = text.readline()
1593	txtStr = text.readline()
1594	elif 'pdb' in ext:
1595	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1596	txtStr = text.readline()
1597	#print txtStr
1598	items = txtStr.split()
1599	while len(items):
1600	if 'txt' in ext:
1601	atName = items[0]
1602	atType = items[1]
1603	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1604	elif 'xyz' in ext:
1605	atType = items[0]
1606	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1607	atName = atType+str(len(rbXYZ))
1608	elif 'mol2' in ext:
1609	atType = items[1]
1610	atName = items[1]+items[0]
1611	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1612	elif 'pdb' in ext:
1613	atType = items[-1]
1614	atName = items[2]
1615	xyz = txtStr[30:55].split()
1616	rbXYZ.append([float(x) for x in xyz])
1617	atNames.append(atName)
1618	rbTypes.append(atType)
1619	if atType not in AtInfo:
1620	Info = G2elem.GetAtomInfo(atType)
1621	AtInfo[atType] = [Info['Drad'],Info['Color']]
1622	txtStr = text.readline()
1623	if 'mol2' in ext and 'BOND' in txtStr:
1624	break
1625	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1626	break
1627	items = txtStr.split()
1628	if len(atNames) < 3:
1629	G2G.G2MessageBox(G2frame,'Not enough atoms in rigid body; must be 3 or more')
1630	else:
1631	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1632	Xxyz = rbXYZ[1]
1633	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1634	Yxyz = rbXYZ[2]
1635	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1636	Mat = G2mth.getRBTransMat(X,Y)
1637	rbXYZ = np.inner(Mat,rbXYZ).T
1638	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1639	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1640	data['RBIds']['Residue'].append(rbId)
1641	print ('Rigid body UNKRB added')
1642	text.close()
1643	UpdateResidueRB(rbId)
1644
1645	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1646	Radii = []
1647	for Atype in atTypes:
1648	Radii.append(AtInfo[Atype][0])
1649	Radii = np.array(Radii)
1650	Neigh = []
1651	Dx = XYZ-XYZ[Orig]
1652	dist = np.sqrt(np.sum(Dx**2,axis=1))
1653	sumR = Radii[Orig]+Radii
1654	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1655	for j in IndB[0]:
1656	if j != Orig and atTypes[j] != 'H':
1657	Neigh.append(atNames[j])
1658	return Neigh
1659
1660	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1661	NeighDict = {}
1662	for iat,xyz in enumerate(atNames):
1663	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1664	return NeighDict
1665
1666	def FindRiding(Orig,Pivot,NeighDict):
1667	riding = [Orig,Pivot]
1668	iAdd = 1
1669	new = True
1670	while new:
1671	newAtms = NeighDict[riding[iAdd]]
1672	for At in newAtms:
1673	new = False
1674	if At not in riding:
1675	riding.append(At)
1676	new = True
1677	iAdd += 1
1678	if iAdd < len(riding):
1679	new = True
1680	return riding[2:]
1681
1682	def OnDefineTorsSeq(event):
1683	global rbId
1684	rbData = data['Residue'][rbId]
1685	if not len(rbData):
1686	return
1687	atNames = rbData['atNames']
1688	AtInfo = data['Residue']['AtInfo']
1689	atTypes = rbData['rbTypes']
1690	XYZ = rbData['rbXYZ']
1691	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1692	TargList = []
1693	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1694	if dlg.ShowModal() == wx.ID_OK:
1695	Orig = dlg.GetSelection()
1696	TargList = neighDict[atNames[Orig]]
1697	dlg.Destroy()
1698	if not len(TargList):
1699	return
1700	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1701	if dlg.ShowModal() == wx.ID_OK:
1702	Piv = atNames.index(TargList[dlg.GetSelection()])
1703	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1704	Riding = []
1705	for atm in riding:
1706	Riding.append(atNames.index(atm))
1707	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1708	dlg.Destroy()
1709	UpdateResidueRB(rbId)
1710
1711	def UpdateVectorRB(Scroll=0):
1712	AtInfo = data['Vector']['AtInfo']
1713	refChoice = {}
1714	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1715	if GSASIIpath.GetConfigValue('debug'):
1716	print ('DBG_wx error: Rigid Body/Status not cleanly deleted after Refine')
1717	return
1718	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1719	def rbNameSizer(rbId,rbData):
1720
1721	def OnRBName(event):
1722	event.Skip()
1723	Obj = event.GetEventObject()
1724	rbData['RBname'] = Obj.GetValue()
1725
1726	def OnDelRB(event):
1727	Obj = event.GetEventObject()
1728	rbId = Indx[Obj.GetId()]
1729	if rbId in data['Vector']:
1730	del data['Vector'][rbId]
1731	data['RBIds']['Vector'].remove(rbId)
1732	rbData['useCount'] -= 1
1733	wx.CallAfter(UpdateVectorRB)
1734
1735	def OnPlotRB(event):
1736	Obj = event.GetEventObject()
1737	Obj.SetValue(False)
1738	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1739
1740	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1741	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1742	0,wx.ALIGN_CENTER_VERTICAL)
1743	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1744	Indx[RBname.GetId()] = rbId
1745	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1746	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1747	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1748	nameSizer.Add((5,0),)
1749	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1750	Indx[plotRB.GetId()] = rbId
1751	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1752	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1753	nameSizer.Add((5,0),)
1754	if not rbData['useCount']:
1755	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1756	Indx[delRB.GetId()] = rbId
1757	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1758	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1759	return nameSizer
1760
1761	def rbRefAtmSizer(rbId,rbData):
1762
1763	def OnRefSel(event):
1764	Obj = event.GetEventObject()
1765	iref = Indx[Obj.GetId()]
1766	sel = Obj.GetValue()
1767	rbData['rbRef'][iref] = atNames.index(sel)
1768	FillRefChoice(rbId,rbData)
1769
1770	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1771	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1772	rbRef = rbData.get('rbRef',[0,1,2,False])
1773	rbData['rbRef'] = rbRef
1774	if rbData['useCount']:
1775	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1776	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1777	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1778	else:
1779	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1780	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1781	for i in range(3):
1782	choices = [atNames[j] for j in refChoice[rbId][i]]
1783	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1784	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1785	refSel.SetValue(atNames[rbRef[i]])
1786	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1787	Indx[refSel.GetId()] = i
1788	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1789	return refAtmSizer
1790
1791	def rbVectMag(rbId,imag,rbData):
1792
1793	def OnRBVectorMag(event):
1794	event.Skip()
1795	Obj = event.GetEventObject()
1796	rbId,imag = Indx[Obj.GetId()]
1797	try:
1798	val = float(Obj.GetValue())
1799	if val <= 0.:
1800	raise ValueError
1801	rbData['VectMag'][imag] = val
1802	except ValueError:
1803	pass
1804	Obj.SetValue('%8.4f'%(val))
1805	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1806	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1807
1808	def OnRBVectorRef(event):
1809	Obj = event.GetEventObject()
1810	rbId,imag = Indx[Obj.GetId()]
1811	rbData['VectRef'][imag] = Obj.GetValue()
1812
1813	magSizer = wx.wx.BoxSizer(wx.HORIZONTAL)
1814	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1815	0,wx.ALIGN_CENTER_VERTICAL)
1816	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1817	Indx[magValue.GetId()] = [rbId,imag]
1818	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1819	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1820	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1821	magSizer.Add((5,0),)
1822	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1823	magref.SetValue(rbData['VectRef'][imag])
1824	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1825	Indx[magref.GetId()] = [rbId,imag]
1826	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1827	return magSizer
1828
1829	def rbVectors(rbId,imag,mag,XYZ,rbData):
1830
1831	def TypeSelect(event):
1832	AtInfo = data['Vector']['AtInfo']
1833	r,c = event.GetRow(),event.GetCol()
1834	if vecGrid.GetColLabelValue(c) == 'Type':
1835	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1836	if PE.ShowModal() == wx.ID_OK:
1837	if PE.Elem != 'None':
1838	El = PE.Elem.strip().lower().capitalize()
1839	if El not in AtInfo:
1840	Info = G2elem.GetAtomInfo(El)
1841	AtInfo[El] = [Info['Drad'],Info['Color']]
1842	rbData['rbTypes'][r] = El
1843	vecGrid.SetCellValue(r,c,El)
1844	PE.Destroy()
1845	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1846
1847	def ChangeCell(event):
1848	r,c = event.GetRow(),event.GetCol()
1849	if r >= 0 and (0 <= c < 3):
1850	try:
1851	val = float(vecGrid.GetCellValue(r,c))
1852	rbData['rbVect'][imag][r][c] = val
1853	except ValueError:
1854	pass
1855	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1856	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1857
1858	vecSizer = wx.BoxSizer()
1859	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1860	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1861	table = []
1862	rowLabels = []
1863	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1864	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1865	rowLabels.append(str(ivec))
1866	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1867	vecGrid = G2G.GSGrid(VectorRBDisplay)
1868	vecGrid.SetTable(vecTable, True)
1869	if 'phoenix' in wx.version():
1870	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
1871	else:
1872	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1873	if not imag:
1874	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1875	attr = wx.grid.GridCellAttr()
1876	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1877	for c in range(3):
1878	vecGrid.SetColAttr(c, attr)
1879	for row in range(vecTable.GetNumberRows()):
1880	if imag:
1881	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1882	for col in [4,5,6]:
1883	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1884	# vecGrid.SetScrollRate(0,0)
1885	vecGrid.AutoSizeColumns(False)
1886	vecSizer.Add(vecGrid)
1887	return vecSizer
1888
1889	def FillRefChoice(rbId,rbData):
1890	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1891
1892	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1893	for i in range(3):
1894	choiceIds.remove(rbRef[i])
1895	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1896	for i in range(3):
1897	refChoice[rbId][i].append(rbRef[i])
1898	refChoice[rbId][i].sort()
1899
1900	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
1901	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1902	for rbId in data['RBIds']['Vector']:
1903	if rbId != 'AtInfo':
1904	rbData = data['Vector'][rbId]
1905	FillRefChoice(rbId,rbData)
1906	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1907	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1908	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1909	for imag,mag in enumerate(rbData['VectMag']):
1910	XYZ += mag*rbData['rbVect'][imag]
1911	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1912	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1913	VectorRBSizer.Add((5,5),0)
1914	data['Vector'][rbId]['rbXYZ'] = XYZ
1915	VectorRBSizer.Layout()
1916	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1917	Size = VectorRBSizer.GetMinSize()
1918	Size[0] += 40
1919	Size[1] = max(Size[1],450) + 20
1920	VectorRBDisplay.SetSize(Size)
1921	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1922	VectorRB.Scroll(0,Scroll)
1923
1924	def UpdateResidueRB(rbId=0):
1925	AtInfo = data['Residue']['AtInfo']
1926	refChoice = {}
1927	RefObjs = []
1928
1929	def rbNameSizer(rbId,rbData):
1930
1931	def OnRBName(event):
1932	Obj = event.GetEventObject()
1933	rbData['RBname'] = Obj.GetValue()
1934	wx.CallAfter(UpdateResidueRB,rbId)
1935
1936	def OnDelRB(event):
1937	Obj = event.GetEventObject()
1938	rbId = Indx[Obj.GetId()]
1939	if rbId in data['Residue']:
1940	del data['Residue'][rbId]
1941	data['RBIds']['Residue'].remove(rbId)
1942	wx.CallAfter(UpdateResidueRB)
1943
1944	def OnStripH(event):
1945	Obj = event.GetEventObject()
1946	rbId = Indx[Obj.GetId()]
1947	if rbId in data['Residue']:
1948	newNames = []
1949	newTypes = []
1950	newXYZ = []
1951	for i,atype in enumerate(rbData['rbTypes']):
1952	if atype != 'H':
1953	newNames.append(rbData['atNames'][i])
1954	newTypes.append(rbData['rbTypes'][i])
1955	newXYZ.append(rbData['rbXYZ'][i])
1956	rbData['atNames'] = newNames
1957	rbData['rbTypes'] = newTypes
1958	rbData['rbXYZ'] = newXYZ
1959	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1960	wx.CallAfter(UpdateResidueRB,rbId)
1961
1962	def OnPlotRB(event):
1963	Obj = event.GetEventObject()
1964	Obj.SetValue(False)
1965	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1966
1967	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1968	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
1969	0,wx.ALIGN_CENTER_VERTICAL)
1970	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
1971	Indx[RBname.GetId()] = rbId
1972	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1973	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1974	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1975	nameSizer.Add((5,0),)
1976	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
1977	Indx[plotRB.GetId()] = rbId
1978	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1979	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1980	nameSizer.Add((5,0),)
1981	if not rbData['useCount']:
1982	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
1983	Indx[delRB.GetId()] = rbId
1984	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1985	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1986	if 'H' in rbData['rbTypes']:
1987	stripH = wx.CheckBox(ResidueRBDisplay,-1,'Strip H-atoms?')
1988	Indx[stripH.GetId()] = rbId
1989	stripH.Bind(wx.EVT_CHECKBOX,OnStripH)
1990	nameSizer.Add(stripH,0,wx.ALIGN_CENTER_VERTICAL)
1991	return nameSizer
1992
1993	def rbResidues(rbId,rbData):
1994
1995	def TypeSelect(event):
1996	AtInfo = data['Residue']['AtInfo']
1997	r,c = event.GetRow(),event.GetCol()
1998	if vecGrid.GetColLabelValue(c) == 'Type':
1999	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
2000	if PE.ShowModal() == wx.ID_OK:
2001	if PE.Elem != 'None':
2002	El = PE.Elem.strip().lower().capitalize()
2003	if El not in AtInfo:
2004	Info = G2elem.GetAtomInfo(El)
2005	AtInfo[El] = [Info['Drad']['Color']]
2006	rbData['rbTypes'][r] = El
2007	vecGrid.SetCellValue(r,c,El)
2008	PE.Destroy()
2009
2010	def ChangeCell(event):
2011	r,c = event.GetRow(),event.GetCol()
2012	if r >= 0 and (0 <= c < 3):
2013	try:
2014	val = float(vecGrid.GetCellValue(r,c))
2015	rbData['rbXYZ'][r][c] = val
2016	except ValueError:
2017	pass
2018
2019	def RowSelect(event):
2020	r,c = event.GetRow(),event.GetCol()
2021	if c < 0: #only row clicks
2022	for vecgrid in resList:
2023	vecgrid.ClearSelection()
2024	vecGrid.SelectRow(r,True)
2025
2026	def OnRefSel(event):
2027
2028	Obj = event.GetEventObject()
2029	iref,res,jref = Indx[Obj.GetId()]
2030	sel = Obj.GetValue()
2031	ind = atNames.index(sel)
2032	if rbData['rbTypes'][ind] == 'H':
2033	G2G.G2MessageBox(G2frame,'You should not select an H-atom for rigid body orientation')
2034	rbData['rbRef'][iref] = ind
2035	FillRefChoice(rbId,rbData)
2036	for i,ref in enumerate(RefObjs[jref]):
2037	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
2038	ref.SetValue(atNames[rbData['rbRef'][i]])
2039	rbXYZ = rbData['rbXYZ']
2040	if not iref: #origin change
2041	rbXYZ -= rbXYZ[ind]
2042	#TODO - transform all atom XYZ by axis choices
2043	Xxyz = rbXYZ[rbData['rbRef'][1]]
2044	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
2045	Yxyz = rbXYZ[rbData['rbRef'][2]]
2046	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
2047	Mat = G2mth.getRBTransMat(X,Y)
2048	rbXYZ = np.inner(Mat,rbXYZ).T
2049	rbData['rbXYZ'] = rbXYZ
2050	res.ClearSelection()
2051	resTable = res.GetTable()
2052	for r in range(res.GetNumberRows()):
2053	row = resTable.GetRowValues(r)
2054	row[2:4] = rbXYZ[r]
2055	resTable.SetRowValues(r,row)
2056	res.ForceRefresh()
2057	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2058
2059	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
2060	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
2061	table = []
2062	rowLabels = []
2063	for ivec,xyz in enumerate(rbData['rbXYZ']):
2064	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
2065	rowLabels.append(str(ivec))
2066	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
2067	vecGrid = G2G.GSGrid(ResidueRBDisplay)
2068	Indx[vecGrid.GetId()] = rbId
2069	resList.append(vecGrid)
2070	vecGrid.SetTable(vecTable, True)
2071	if 'phoenix' in wx.version():
2072	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
2073	else:
2074	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
2075	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
2076	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
2077	attr = wx.grid.GridCellAttr()
2078	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
2079	for c in range(3):
2080	vecGrid.SetColAttr(c, attr)
2081	for row in range(vecTable.GetNumberRows()):
2082	for col in range(5):
2083	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
2084	vecGrid.AutoSizeColumns(False)
2085	vecSizer = wx.BoxSizer()
2086	vecSizer.Add(vecGrid)
2087
2088	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
2089	atNames = rbData['atNames']
2090	rbRef = rbData['rbRef']
2091	if rbData['rbRef'][3] or rbData['useCount']:
2092	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2093	'Orientation reference non-H atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
2094	atNames[rbRef[1]],atNames[rbRef[2]])),0)
2095	else:
2096	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2097	'Orientation reference non-H atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
2098	refObj = [0,0,0]
2099	for i in range(3):
2100	choices = [atNames[j] for j in refChoice[rbId][i]]
2101	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
2102	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2103	refSel.SetValue(atNames[rbRef[i]])
2104	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
2105	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
2106	refObj[i] = refSel
2107	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
2108	RefObjs.append(refObj)
2109
2110	mainSizer = wx.BoxSizer(wx.VERTICAL)
2111	mainSizer.Add(refAtmSizer)
2112	mainSizer.Add(vecSizer)
2113	return mainSizer
2114
2115	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
2116
2117	def ChangeAngle(event):
2118	event.Skip()
2119	Obj = event.GetEventObject()
2120	rbId,Seq = Indx[Obj.GetId()][:2]
2121	val = Seq[2]
2122	try:
2123	val = float(Obj.GetValue())
2124	Seq[2] = val
2125	except ValueError:
2126	pass
2127	Obj.SetValue('%8.2f'%(val))
2128	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
2129
2130	def OnRadBtn(event):
2131	Obj = event.GetEventObject()
2132	Seq,iSeq,angId = Indx[Obj.GetId()]
2133	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
2134	angSlide.SetValue(int(100*Seq[2]))
2135
2136	def OnDelBtn(event):
2137	Obj = event.GetEventObject()
2138	rbId,Seq = Indx[Obj.GetId()]
2139	data['Residue'][rbId]['rbSeq'].remove(Seq)
2140	wx.CallAfter(UpdateResidueRB,rbId)
2141
2142	seqSizer = wx.FlexGridSizer(0,5,2,2)
2143	seqSizer.AddGrowableCol(3,0)
2144	iBeg,iFin,angle,iMove = Seq
2145	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2146	if not iSeq:
2147	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2148	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2149	else:
2150	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2151	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2152	seqSizer.Add(radBt)
2153	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2154	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2155	seqSizer.Add(delBt)
2156	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2157	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2158	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2159	Indx[delBt.GetId()] = [rbId,Seq]
2160	Indx[ang.GetId()] = [rbId,Seq,ang]
2161	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2162	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2163	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2164	atms = ''
2165	for i in iMove:
2166	atms += ' %s,'%(atNames[i])
2167	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2168	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2169	return seqSizer
2170
2171	def SlideSizer():
2172
2173	def OnSlider(event):
2174	Obj = event.GetEventObject()
2175	rbData = Indx[Obj.GetId()]
2176	iSeq,angId = rbData['SelSeq']
2177	val = float(Obj.GetValue())/100.
2178	rbData['rbSeq'][iSeq][2] = val
2179	Indx[angId][2].SetValue('%8.2f'%(val))
2180	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2181
2182	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2183	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2184	iSeq,angId = rbData['SelSeq']
2185	angSlide = wx.Slider(ResidueRBDisplay,-1,
2186	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2187	style=wx.SL_HORIZONTAL)
2188	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2189	Indx[angSlide.GetId()] = rbData
2190	slideSizer.Add(angSlide,0)
2191	return slideSizer,angSlide
2192
2193	def FillRefChoice(rbId,rbData):
2194	choiceIds = [i for i in range(len(rbData['atNames']))]
2195	for seq in rbData['rbSeq']:
2196	for i in seq[3]:
2197	try:
2198	choiceIds.remove(i)
2199	except ValueError:
2200	pass
2201	rbRef = rbData['rbRef']
2202	for i in range(3):
2203	try:
2204	choiceIds.remove(rbRef[i])
2205	except ValueError:
2206	pass
2207	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2208	for i in range(3):
2209	refChoice[rbId][i].append(rbRef[i])
2210	refChoice[rbId][i].sort()
2211
2212	def OnSelect(event):
2213	rbname = rbchoice[select.GetSelection()]
2214	rbId = RBnames[rbname]
2215	wx.CallLater(100,UpdateResidueRB,rbId)
2216
2217	if ResidueRBDisplay.GetSizer(): ResidueRBDisplay.GetSizer().Clear(True)
2218	RBnames = {}
2219	for rbid in data['RBIds']['Residue']:
2220	RBnames.update({data['Residue'][rbid]['RBname']:rbid,})
2221	rbchoice = RBnames.keys()
2222	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2223	if len(RBnames) > 1:
2224	selSizer = wx.BoxSizer(wx.HORIZONTAL)
2225	selSizer.Add(wx.StaticText(ResidueRBDisplay,label=' Select residue to view:'),0)
2226	rbchoice.sort()
2227	select = wx.ComboBox(ResidueRBDisplay,choices=rbchoice)
2228	select.Bind(wx.EVT_COMBOBOX,OnSelect)
2229	selSizer.Add(select,0)
2230	ResidueRBSizer.Add(selSizer,0)
2231	if not rbId:
2232	rbId = RBnames[rbchoice[0]]
2233	rbData = data['Residue'][rbId]
2234	FillRefChoice(rbId,rbData)
2235	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2236	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2237	ResidueRBSizer.Add((5,5),0)
2238	if rbData['rbSeq']:
2239	slideSizer,angSlide = SlideSizer()
2240	if len(rbData['rbSeq']):
2241	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2242	'Sel Del Bond Angle Riding atoms'),
2243	0,wx.ALIGN_CENTER_VERTICAL)
2244	for iSeq,Seq in enumerate(rbData['rbSeq']):
2245	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2246	if rbData['rbSeq']:
2247	ResidueRBSizer.Add(slideSizer,)
2248
2249	ResidueRBSizer.Add((5,25),)
2250	ResidueRBSizer.Layout()
2251	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2252	ResidueRBDisplay.SetAutoLayout(True)
2253	Size = ResidueRBSizer.GetMinSize()
2254	ResidueRBDisplay.SetSize(Size)
2255	ResidueRBDisplay.Show()
2256
2257	def SetStatusLine(text):
2258	G2frame.GetStatusBar().SetStatusText(text,1)
2259
2260	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2261	SetStatusLine('')
2262	UpdateVectorRB()
2263	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2264	wx.CallAfter(OnPageChanged,None)

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

Download in other formats: