Context Navigation

source: trunk/GSASIIconstrGUI.py @ 3234

Last change on this file since 3234 was 3136, checked in by vondreele, 8 years ago
make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: do from future import division, print_function for all GSAS-II py sources all menu items revised to be py 2.7/3.6 compliant all wx.OPEN --> wx.FD_OPEN in file dialogs all integer divides (typically for image pixel math) made explicit with ; ambiguous ones made floats as appropriate all print "stuff" --> print (stuff) all print >> pFile,'stuff' --> pFile.writeCIFtemplate('stuff') all read file opens made explicit 'r' or 'rb' all cPickle imports made for py2.7 or 3.6 as cPickle or _pickle; test for '2' platform.version_tuple[0] for py 2.7 define cPickleload to select load(fp) or load(fp,encoding='latin-1') for loading gpx files; provides cross compatibility between py 2.7/3.6 gpx files make dict.keys() as explicit list(dict.keys()) as needed (NB: possible source of remaining py3.6 bugs) make zip(a,b) as explicit list(zip(a,b)) as needed (NB: possible source of remaining py3.6 bugs) select unichr/chr according test for '2' platform.version_tuple[0] for py 2.7 (G2pwdGUI * G2plot) for special characters select wg.EVT_GRID_CELL_CHANGE (classic) or wg.EVT_GRID_CELL_CHANGED (phoenix) in grid Bind maxint --> maxsize; used in random number stuff raise Exception,"stuff" --> raise Exception("stuff") wx 'classic' sizer.DeleteWindows?() or 'phoenix' sizer.Clear(True) wx 'classic' SetToolTipString?(text) or 'phoenix' SetToolTip?(wx.ToolTip?(text)); define SetToolTipString?(self,text) to handle the choice in plots status.SetFields? --> status.SetStatusText? 'classic' AddSimpleTool? or 'phoenix' self.AddTool? for plot toolbar; Bind different as well define GetItemPydata? as it doesn't exist in wx 'phoenix' allow python versions 2.7 & 3.6 to run GSAS-II Bind override commented out - no logging capability (NB: remove all logging code?) all import ContentsValidator? open filename & test if valid then close; filepointer removed from Reader binary importers (mostly images) test for 'byte' type & convert as needed to satisfy py 3.6 str/byte rules
Property svn:eol-style set to `native` Property svn:keywords set to `Date Author Revision URL Id`
File size: 94.3 KB

Line
1	# -- coding: utf-8 --
2	#GSASIIconstrGUI - constraint GUI routines
3	########### SVN repository information ###################
4	# $Date: 2017-10-23 16:39:16 +0000 (Mon, 23 Oct 2017) $
5	# $Author: vondreele $
6	# $Revision: 3136 $
7	# $URL: trunk/GSASIIconstrGUI.py $
8	# $Id: GSASIIconstrGUI.py 3136 2017-10-23 16:39:16Z vondreele $
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: 3136 $")
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	G2obj.IndexAllIds(Histograms,Phases)
149	##################################################################################
150	# patch: convert old-style (str) variables in constraints to G2VarObj objects
151	for key,value in data.items():
152	if key.startswith('_'): continue
153	j = 0
154	for cons in value:
155	#print cons # DEBUG
156	for i in range(len(cons[:-3])):
157	if type(cons[i][1]) is str:
158	cons[i][1] = G2obj.G2VarObj(cons[i][1])
159	j += 1
160	if j:
161	print (str(key) + ': '+str(j)+' variable(s) as strings converted to objects')
162	##################################################################################
163	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
164	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
165	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
166	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
167	badPhaseParms = ['Ax','Ay','Az','Amul','AI/A','Atype','SHorder','mV0','mV1','mV2','waveType','Vol','isMag',]
168	globalList = list(rbDict.keys())
169	globalList.sort()
170	try:
171	AtomDict = dict([Phases[phase]['pId'],Phases[phase]['Atoms']] for phase in Phases)
172	except KeyError:
173	G2frame.ErrorDialog('Constraint Error','Constraints cannot be set until a cycle of least squares'+
174	'has been run.\nWe suggest you refine a scale factor.')
175	return
176
177	# create a list of the phase variables
178	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,rbIds=rbIds,Print=False)
179	phaseList = []
180	for item in phaseDict:
181	if item.split(':')[2] not in badPhaseParms:
182	phaseList.append(item)
183	phaseList.sort()
184	phaseAtNames = {}
185	phaseAtTypes = {}
186	TypeList = []
187	for item in phaseList:
188	Split = item.split(':')
189	if Split[2][:2] in ['AU','Af','dA','AM']:
190	Id = int(Split[0])
191	phaseAtNames[item] = AtomDict[Id][int(Split[3])][0]
192	phaseAtTypes[item] = AtomDict[Id][int(Split[3])][1]
193	if phaseAtTypes[item] not in TypeList:
194	TypeList.append(phaseAtTypes[item])
195	else:
196	phaseAtNames[item] = ''
197	phaseAtTypes[item] = ''
198
199	# create a list of the hist*phase variables; include wildcards here
200	hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,Histograms,Print=False)
201	hapList = [i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)]
202	hapList.sort()
203	wildList = [] # list of variables with "*" for histogram number
204	for i in hapList:
205	s = i.split(':')
206	if s[1] == "": continue
207	s[1] = '*'
208	sj = ':'.join(s)
209	if sj not in wildList: wildList.append(sj)
210	#wildList.sort() # unneeded
211	hapList += wildList
212	histVary,histDict,controlDict = G2stIO.GetHistogramData(Histograms,Print=False)
213	histList = []
214	for item in histDict:
215	if item.split(':')[2] not in ['Omega','Type','Chi','Phi',
216	'Azimuth','Gonio. radius',
217	'Lam1','Lam2','Back','Temperature','Pressure',
218	'FreePrm1','FreePrm2','FreePrm3',
219	]:
220	histList.append(item)
221	histList.sort()
222	wildList = []
223	# for i in histList: # any reason to have this for hist constraints?
224	# s = i.split(':')
225	# if s[1] == "": continue
226	# s[1] = '*'
227	# sj = ':'.join(s)
228	# if sj not in wildList: wildList.append(sj)
229	# histList += wildList
230	Indx = {}
231	G2frame.Page = [0,'phs']
232
233	def FindEquivVarb(name,nameList):
234	'Creates a list of variables appropriate to constrain with name'
235	outList = []
236	#phlist = []
237	items = name.split(':')
238	namelist = [items[2],]
239	if 'dA' in name:
240	namelist = ['dAx','dAy','dAz']
241	elif 'AU' in name:
242	namelist = ['AUiso','AU11','AU22','AU33','AU12','AU13','AU23']
243	elif 'AM' in name:
244	namelist = ['AMx','AMy','AMz']
245	elif items[-1] in ['A0','A1','A2','A3','A4','A5']:
246	namelist = ['A0','A1','A2','A3','A4','A5']
247	elif items[-1] in ['D11','D22','D33','D12','D13','D23']:
248	namelist = ['D11','D22','D33','D12','D13','D23']
249	elif 'Tm' in name:
250	namelist = ['Tmin','Tmax']
251	elif 'RB' in name:
252	rbfx = 'RB'+items[2][2]
253	if 'T' in name and 'Tr' not in name:
254	namelist = [rbfx+'T11',rbfx+'T22',rbfx+'T33',rbfx+'T12',rbfx+'T13',rbfx+'T23']
255	if 'L' in name:
256	namelist = [rbfx+'L11',rbfx+'L22',rbfx+'L33',rbfx+'L12',rbfx+'L13',rbfx+'L23']
257	if 'S' in name:
258	namelist = [rbfx+'S12',rbfx+'S13',rbfx+'S21',rbfx+'S23',rbfx+'S31',rbfx+'S32',rbfx+'SAA',rbfx+'SBB']
259	if 'U' in name:
260	namelist = [rbfx+'U',]
261
262	for item in nameList:
263	keys = item.split(':')
264	#if keys[0] not in phlist:
265	# phlist.append(keys[0])
266	if items[1] == '*' and keys[2] in namelist: # wildcard -- select only sequential options
267	keys[1] = '*'
268	mitem = ':'.join(keys)
269	if mitem == name: continue
270	if mitem not in outList: outList.append(mitem)
271	elif keys[2] in namelist and item != name:
272	outList.append(item)
273	return outList
274
275	def SelectVarbs(page,FrstVarb,varList,legend,constType):
276	'''Select variables used in constraints after one variable has
277	been selected. This routine determines the appropriate variables to be
278	used based on the one that has been selected and asks for more to be added.
279
280	It then creates the constraint and adds it to the constraints list.
281
282	Called from OnAddEquivalence, OnAddFunction & OnAddConstraint (all but
283	OnAddHold)
284
285	:param list page: defines calling page -- type of variables to be used
286	:parm GSASIIobj.G2VarObj FrstVarb: reference to first selected variable
287	:param list varList: list of other appropriate variables to select from
288	:param str legend: header for selection dialog
289	:param str constType: type of constraint to be generated
290	:returns: a constraint, as defined in
291	:ref:`GSASIIobj <Constraint_definitions_table>`
292	'''
293	choices = [[i]+list(G2obj.VarDescr(i)) for i in varList]
294	meaning = G2obj.getDescr(FrstVarb.name)
295	if not meaning:
296	meaning = "(no definition found!)"
297	l = str(FrstVarb).split(':')
298	# make lists of phases & histograms to iterate over
299	phaselist = [l[0]]
300	if l[0]:
301	phaselbl = ['phase #'+l[0]]
302	if len(Phases) > 1:
303	phaselist += ['all']
304	phaselbl += ['all phases']
305	else:
306	phaselbl = ['']
307	histlist = [l[1]]
308	if l[1] == '*':
309	pass
310	elif l[1]:
311	histlbl = ['histogram #'+l[1]]
312	if len(Histograms) > 1:
313	histlist += ['all']
314	histlbl += ['all histograms']
315	typ = Histograms[G2obj.LookupHistName(l[1])[0]]['Instrument Parameters'][0]['Type'][1]
316	i = 0
317	for hist in Histograms:
318	if Histograms[hist]['Instrument Parameters'][0]['Type'][1] == typ: i += 1
319	if i > 1:
320	histlist += ['all='+typ]
321	histlbl += ['all '+typ+' histograms']
322	else:
323	histlbl = ['']
324	# make a list of equivalent parameter names
325	nameList = [FrstVarb.name]
326	for var in varList:
327	nam = var.split(":")[2]
328	if nam not in nameList: nameList += [nam]
329	# add "wild-card" names to the list of variables
330	if l[1] == '*':
331	pass
332	elif page[1] == 'phs':
333	if 'RB' in FrstVarb.name:
334	pass
335	elif FrstVarb.atom is None:
336	for nam in nameList:
337	for ph,plbl in zip(phaselist,phaselbl):
338	if plbl: plbl = 'For ' + plbl
339	var = ph+"::"+nam
340	if var == str(FrstVarb) or var in varList: continue
341	varList += [var]
342	choices.append([var,plbl,meaning])
343	else:
344	for nam in nameList:
345	for ph,plbl in zip(phaselist,phaselbl):
346	if plbl: plbl = ' in ' + plbl
347	for atype in ['']+TypeList:
348	if atype:
349	albl = "For "+atype+" atoms"
350	akey = "all="+atype
351	else:
352	albl = "For all atoms"
353	akey = "all"
354	var = ph+"::"+nam+":"+akey
355	if var == str(FrstVarb) or var in varList: continue
356	varList += [var]
357	choices.append([var,albl+plbl,meaning])
358	elif page[1] == 'hap':
359	if FrstVarb.name == "Scale":
360	meaning = "Phase fraction"
361	for nam in nameList:
362	for ph,plbl in zip(phaselist,phaselbl):
363	if plbl: plbl = 'For ' + plbl
364	for hst,hlbl in zip(histlist,histlbl):
365	if hlbl:
366	if plbl:
367	hlbl = ' in ' + hlbl
368	else:
369	hlbl = 'For ' + hlbl
370	var = ph+":"+hst+":"+nam
371	if var == str(FrstVarb) or var in varList: continue
372	varList += [var]
373	choices.append([var,plbl+hlbl,meaning])
374	elif page[1] == 'hst':
375	if FrstVarb.name == "Scale":
376	meaning = "Scale factor"
377	for nam in nameList:
378	for hst,hlbl in zip(histlist,histlbl):
379	if hlbl:
380	hlbl = 'For ' + hlbl
381	var = ":"+hst+":"+nam
382	if var == str(FrstVarb) or var in varList: continue
383	varList += [var]
384	choices.append([var,hlbl,meaning])
385	elif page[1] == 'glb' or page[1] == 'sym':
386	pass
387	else:
388	raise Exception('Unknown constraint page '+ page[1])
389	if len(choices):
390	l1 = l2 = 1
391	for i1,i2,i3 in choices:
392	l1 = max(l1,len(i1))
393	l2 = max(l2,len(i2))
394	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
395	atchoices = [fmt.format(*i1) for i1 in choices] # reformat list as str with columns
396	dlg = G2G.G2MultiChoiceDialog(
397	G2frame,legend,
398	'Constrain '+str(FrstVarb)+' with...',atchoices,
399	toggle=False,size=(625,400),monoFont=True)
400	dlg.CenterOnParent()
401	res = dlg.ShowModal()
402	Selections = dlg.GetSelections()[:]
403	dlg.Destroy()
404	if res != wx.ID_OK: return []
405	if len(Selections) == 0:
406	dlg = wx.MessageDialog(
407	G2frame,
408	'No variables were selected to include with '+str(FrstVarb),
409	'No variables')
410	dlg.CenterOnParent()
411	dlg.ShowModal()
412	dlg.Destroy()
413	return []
414	else:
415	dlg = wx.MessageDialog(
416	G2frame,
417	'There are no appropriate variables to include with '+str(FrstVarb),
418	'No variables')
419	dlg.CenterOnParent()
420	dlg.ShowModal()
421	dlg.Destroy()
422	return []
423	# now process the variables provided by the user
424	varbs = [str(FrstVarb),] # list of selected variables
425	for sel in Selections:
426	var = varList[sel]
427	# phase(s) included
428	l = var.split(':')
429	if l[0] == "all":
430	phlist = [str(Phases[phase]['pId']) for phase in Phases]
431	else:
432	phlist = [l[0]]
433	# histogram(s) included
434	if l[1] == "all":
435	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms]
436	elif '=' in l[1]:
437	htyp = l[1].split('=')[1]
438	hstlist = [str(Histograms[hist]['hId']) for hist in Histograms if
439	Histograms[hist]['Instrument Parameters'][0]['Type'][1] == htyp]
440	else:
441	hstlist = [l[1]]
442	if len(l) == 3:
443	for ph in phlist:
444	for hst in hstlist:
445	var = ph + ":" + hst + ":" + l[2]
446	if var in varbs: continue
447	varbs.append(var)
448	else: # constraints with atoms or rigid bodies
449	if len(l) == 5: # rigid body parameter
450	var = ':'.join(l)
451	if var in varbs: continue
452	varbs.append(var)
453	elif l[3] == "all":
454	for ph in phlist:
455	key = G2obj.LookupPhaseName(l[0])[0]
456	for hst in hstlist: # should be blank
457	for iatm,at in enumerate(Phases[key]['Atoms']):
458	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
459	if var in varbs: continue
460	varbs.append(var)
461	elif '=' in l[3]:
462	for ph in phlist:
463	key = G2obj.LookupPhaseName(l[0])[0]
464	cx,ct,cs,cia = Phases[key]['General']['AtomPtrs']
465	for hst in hstlist: # should be blank
466	atyp = l[3].split('=')[1]
467	for iatm,at in enumerate(Phases[key]['Atoms']):
468	if at[ct] != atyp: continue
469	var = ph + ":" + hst + ":" + l[2] + ":" + str(iatm)
470	if var in varbs: continue
471	varbs.append(var)
472	else:
473	for ph in phlist:
474	key = G2obj.LookupPhaseName(l[0])[0]
475	for hst in hstlist: # should be blank
476	var = ph + ":" + hst + ":" + l[2] + ":" + l[3]
477	if var in varbs: continue
478	varbs.append(var)
479	if len(varbs) >= 1 or 'constraint' in constType:
480	constr = [[1.0,FrstVarb]]
481	for item in varbs[1:]:
482	constr += [[1.0,G2obj.G2VarObj(item)]]
483	if 'equivalence' in constType:
484	return [constr+[None,None,'e']]
485	elif 'function' in constType:
486	return [constr+[None,False,'f']]
487	elif 'constraint' in constType:
488	return [constr+[1.0,None,'c']]
489	else:
490	raise Exception('Unknown constraint type: '+str(constType))
491	else:
492	dlg = wx.MessageDialog(
493	G2frame,
494	'There are no selected variables to include with '+str(FrstVarb),
495	'No variables')
496	dlg.CenterOnParent()
497	dlg.ShowModal()
498	dlg.Destroy()
499	return []
500
501	def CheckConstraints(constraintSet):
502	'''Check for errors in a set of constraints. Constraints based on symmetry (etc.)
503	are generated by running :func:`GSASIIstrIO.GetPhaseData`.
504	'''
505	G2mv.InitVars()
506	constDictList,fixedList,ignored = G2stIO.ProcessConstraints(constraintSet)
507	# generate symmetry constraints to check for conflicts
508	rigidbodyDict = G2frame.GPXtree.GetItemPyData(
509	G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Rigid bodies'))
510	rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
511	rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,Print=False)
512	Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = G2stIO.GetPhaseData(
513	Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
514	return G2mv.CheckConstraints('',constDictList,fixedList)
515
516	def CheckAddedConstraint(newcons):
517	'''Check a new constraint that has just been input.
518	If there is an error display a message and discard the last entry
519
520	Since the varylist is not available, no warning messages
521	should be generated here
522
523	:returns: True if constraint should be added
524	'''
525	allcons1 = []
526	for key in data:
527	if key.startswith('_'): continue
528	allcons1 += data[key]
529	allcons = allcons1[:]
530	allcons += newcons
531	if not len(allcons): return True
532	errmsg,warnmsg = CheckConstraints(allcons)
533	if errmsg:
534	res = G2frame.ErrorDialog('Constraint Error',
535	'Error with newly added constraint:\n'+errmsg+
536	'\nIgnoring newly added constraint',parent=G2frame)
537	# reset error status
538	errmsg,warnmsg = CheckConstraints(allcons1)
539	if errmsg:
540	print (errmsg)
541	print (G2mv.VarRemapShow([],True))
542	return False
543	elif warnmsg:
544	print ('Unexpected contraint warning:\n'+warnmsg)
545	return True
546
547	def CheckChangedConstraint():
548	'''Check all constraints after an edit has been made.
549	If there is an error display a message and reject the change.
550
551	Since the varylist is not available, no warning messages
552	should be generated.
553
554	:returns: True if the edit should be retained
555	'''
556	allcons = []
557	for key in data:
558	if key.startswith('_'): continue
559	allcons += data[key]
560	if not len(allcons): return True
561	errmsg,warnmsg = CheckConstraints(allcons)
562	if errmsg:
563	res = G2frame.ErrorDialog('Constraint Error',
564	'Error after editing constraint:\n'+errmsg+
565	'\nDiscarding last constraint edit',parent=G2frame)
566	# reset error status
567	errmsg,warnmsg = CheckConstraints(allcons1)
568	if errmsg:
569	print (errmsg)
570	print (G2mv.VarRemapShow([],True))
571	return False
572	elif warnmsg:
573	print ('Unexpected contraint warning:\n'+warnmsg)
574	return True
575
576	def PageSelection(page):
577	'Decode page reference'
578	if page[1] == "phs":
579	vartype = "phase"
580	varList = phaseList
581	constrDictEnt = 'Phase'
582	elif page[1] == "hap":
583	vartype = "Histogram*Phase"
584	varList = hapList
585	constrDictEnt = 'HAP'
586	elif page[1] == "hst":
587	vartype = "Histogram"
588	varList = histList
589	constrDictEnt = 'Hist'
590	elif page[1] == "glb":
591	vartype = "Global"
592	varList = globalList
593	constrDictEnt = 'Global'
594	elif page[1] == "sym":
595	return None,None,None
596	else:
597	raise Exception('Should not happen!')
598	return vartype,varList,constrDictEnt
599
600	def OnAddHold(event):
601	'''Create a new Hold constraint
602
603	Hold constraints allows the user to select one variable (the list of available
604	variables depends on which tab is currently active).
605	'''
606	page = G2frame.Page
607	vartype,varList,constrDictEnt = PageSelection(page)
608	varList = G2obj.SortVariables(varList)
609	if vartype is None: return
610	title1 = "Hold "+vartype+" variable"
611	if not varList:
612	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
613	parent=G2frame)
614	return
615	l2 = l1 = 1
616	for i in varList:
617	l1 = max(l1,len(i))
618	loc,desc = G2obj.VarDescr(i)
619	l2 = max(l2,len(loc))
620	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
621	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
622	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
623	legend = "Select variables to hold (Will not be varied, even if vary flag is set)"
624	dlg = G2G.G2MultiChoiceDialog(G2frame,
625	legend,title1,varListlbl,toggle=False,size=(625,400),monoFont=True)
626	dlg.CenterOnParent()
627	if dlg.ShowModal() == wx.ID_OK:
628	for sel in dlg.GetSelections():
629	Varb = varList[sel]
630	VarObj = G2obj.G2VarObj(Varb)
631	newcons = [[[0.0,VarObj],None,None,'h']]
632	if CheckAddedConstraint(newcons):
633	data[constrDictEnt] += newcons
634	dlg.Destroy()
635	wx.CallAfter(OnPageChanged,None)
636
637	def OnAddEquivalence(event):
638	'''add an Equivalence constraint'''
639	page = G2frame.Page
640	vartype,varList,constrDictEnt = PageSelection(page)
641	if vartype is None: return
642	title1 = "Setup equivalent "+vartype+" variables"
643	title2 = "Select additional "+vartype+" variable(s) to be equivalent with "
644	if not varList:
645	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
646	parent=G2frame)
647	return
648	# legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
649	GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
650
651	def OnAddAtomEquiv(event):
652	''' Add equivalences between all parameters on atoms '''
653	page = G2frame.Page
654	vartype,varList,constrDictEnt = PageSelection(page)
655	if vartype is None: return
656	title1 = "Setup equivalent atom variables"
657	title2 = "Select additional atoms(s) to be equivalent with "
658	if not varList:
659	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
660	parent=G2frame)
661	return
662	# legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
663	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
664
665	def OnAddRiding(event):
666	''' Add riding equivalences between all parameters on atoms '''
667	page = G2frame.Page
668	vartype,varList,constrDictEnt = PageSelection(page)
669	if vartype is None: return
670	title1 = "Setup riding atoms "
671	title2 = "Select additional atoms(s) to ride on "
672	if not varList:
673	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
674	parent=G2frame)
675	return
676	# legend = "Select atoms to ride (only one of the atom variables will be varied when all are set to be varied)"
677	GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'riding')
678
679	def OnAddFunction(event):
680	'''add a Function (new variable) constraint'''
681	page = G2frame.Page
682	vartype,varList,constrDictEnt = PageSelection(page)
683	if vartype is None: return
684	title1 = "Setup new variable based on "+vartype+" variables"
685	title2 = "Include additional "+vartype+" variable(s) to be included with "
686	if not varList:
687	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
688	parent=G2frame)
689	return
690	# legend = "Select variables to include in a new variable (the new variable will be varied when all included variables are varied)"
691	GetAddVars(page,title1,title2,varList,constrDictEnt,'function')
692
693	def OnAddConstraint(event):
694	'''add a constraint equation to the constraints list'''
695	page = G2frame.Page
696	vartype,varList,constrDictEnt = PageSelection(page)
697	if vartype is None: return
698	title1 = "Setup constraint on "+vartype+" variables"
699	title2 = "Select additional "+vartype+" variable(s) to include in constraint with "
700	if not varList:
701	G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
702	parent=G2frame)
703	return
704	# legend = "Select variables to include in a constraint equation (the values will be constrainted to equal a specified constant)"
705	GetAddVars(page,title1,title2,varList,constrDictEnt,'constraint')
706
707	def GetAddVars(page,title1,title2,varList,constrDictEnt,constType):
708	'''Get the variables to be added for OnAddEquivalence, OnAddFunction,
709	and OnAddConstraint. Then create and check the constraint.
710	'''
711	#varListlbl = ["("+i+") "+G2obj.fmtVarDescr(i) for i in varList]
712	if constType == 'equivalence':
713	omitVars = G2mv.GetDependentVars()
714	else:
715	omitVars = []
716	varList = G2obj.SortVariables([i for i in varList if i not in omitVars])
717	l2 = l1 = 1
718	for i in varList:
719	l1 = max(l1,len(i))
720	loc,desc = G2obj.VarDescr(i)
721	l2 = max(l2,len(loc))
722	fmt = "{:"+str(l1)+"s} {:"+str(l2)+"s} {:s}"
723	varListlbl = [fmt.format(i,*G2obj.VarDescr(i)) for i in varList]
724	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st variable:',
725	title1,varListlbl,monoFont=True,size=(625,400))
726	dlg.CenterOnParent()
727	if dlg.ShowModal() == wx.ID_OK:
728	if constType == 'equivalence':
729	omitVars = G2mv.GetDependentVars() + G2mv.GetIndependentVars()
730	sel = dlg.GetSelection()
731	FrstVarb = varList[sel]
732	VarObj = G2obj.G2VarObj(FrstVarb)
733	moreVarb = G2obj.SortVariables(
734	FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
735	newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
736	if len(newcons) > 0:
737	if CheckAddedConstraint(newcons):
738	data[constrDictEnt] += newcons
739	dlg.Destroy()
740	wx.CallAfter(OnPageChanged,None)
741
742	def FindNeighbors(phase,FrstName,AtNames):
743	General = phase['General']
744	cx,ct,cs,cia = General['AtomPtrs']
745	Atoms = phase['Atoms']
746	atNames = [atom[ct-1] for atom in Atoms]
747	Cell = General['Cell'][1:7]
748	Amat,Bmat = G2lat.cell2AB(Cell)
749	atTypes = General['AtomTypes']
750	Radii = np.array(General['BondRadii'])
751	AtInfo = dict(zip(atTypes,Radii)) #or General['BondRadii']
752	Orig = atNames.index(FrstName.split()[1])
753	OType = Atoms[Orig][ct]
754	XYZ = G2mth.getAtomXYZ(Atoms,cx)
755	Neigh = []
756	Dx = np.inner(Amat,XYZ-XYZ[Orig]).T
757	dist = np.sqrt(np.sum(Dx**2,axis=1))
758	sumR = AtInfo[OType]+0.5 #H-atoms only!
759	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
760	for j in IndB[0]:
761	if j != Orig:
762	Neigh.append(AtNames[j])
763	return Neigh
764
765	def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
766	'''Get the atom variables to be added for OnAddAtomEquiv. Then create and
767	check the constraints. Riding for H atoms only.
768	'''
769	Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
770	for item in varList:
771	atName = G2obj.VarDescr(item)[0]
772	if atName in Atoms:
773	Atoms[atName].append(item)
774	AtNames = list(Atoms.keys())
775	AtNames.sort()
776	dlg = G2G.G2SingleChoiceDialog(G2frame,'Select 1st atom:',
777	title1,AtNames,monoFont=True,size=(625,400))
778	dlg.CenterOnParent()
779	FrstAtom = ''
780	if dlg.ShowModal() == wx.ID_OK:
781	sel = dlg.GetSelection()
782	FrstAtom = AtNames[sel]
783	if 'riding' in constType:
784	phaseName = (FrstAtom.split(' in ')[1]).strip()
785	phase = Phases[phaseName]
786	AtNames = FindNeighbors(phase,FrstAtom,AtNames)
787	else:
788	AtNames.remove(FrstAtom)
789	dlg.Destroy()
790	if FrstAtom == '':
791	print ('no atom selected')
792	return
793	dlg = G2G.G2MultiChoiceDialog(
794	G2frame,title2+FrstAtom,
795	'Constrain '+str(FrstAtom)+' with...',AtNames,
796	toggle=False,size=(625,400),monoFont=True)
797	if dlg.ShowModal() == wx.ID_OK:
798	Selections = dlg.GetSelections()[:]
799	else:
800	print ('no target atom selected')
801	dlg.Destroy()
802	return
803	dlg.Destroy()
804	for name in Atoms[FrstAtom]:
805	newcons = []
806	constr = []
807	if 'riding' in constType:
808	if 'AUiso' in name:
809	constr = [[1.0,G2obj.G2VarObj(name)]]
810	elif 'AU11' in name:
811	pass
812	elif 'AU' not in name:
813	constr = [[1.0,G2obj.G2VarObj(name)]]
814	else:
815	constr = [[1.0,G2obj.G2VarObj(name)]]
816	pref = ':'+name.rsplit(':',1)[0].split(':',1)[1] #get stuff between phase id & atom id
817	for sel in Selections:
818	name2 = Atoms[AtNames[sel]][0]
819	pid = name2.split(':',1)[0] #get phase id for 2nd atom
820	id = name2.rsplit(':',1)[-1] #get atom no. for 2nd atom
821	if 'riding' in constType:
822	pref = pid+pref
823	if 'AUiso' in pref:
824	parts = pref.split('AUiso')
825	constr += [[1.2,G2obj.G2VarObj('%s:%s'%(parts[0]+'AUiso',id))]]
826	elif 'AU' not in pref:
827	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
828	else:
829	constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pid+pref,id))]]
830	if not constr:
831	continue
832	if 'frac' in pref and 'riding' not in constType:
833	newcons = [constr+[1.0,None,'c']]
834	else:
835	newcons = [constr+[None,None,'e']]
836	if len(newcons) > 0:
837	if CheckAddedConstraint(newcons):
838	data[constrDictEnt] += newcons
839	wx.CallAfter(OnPageChanged,None)
840
841	def MakeConstraintsSizer(name,pageDisplay):
842	'''Creates a sizer displaying all of the constraints entered of
843	the specified type.
844
845	:param str name: the type of constraints to be displayed ('HAP',
846	'Hist', 'Phase', 'Global', 'Sym-Generated')
847	:param wx.Panel pageDisplay: parent panel for sizer
848	:returns: wx.Sizer created by method
849	'''
850	if name == 'Sym-Generated': #show symmetry generated constraints
851	Sizer1 = wx.BoxSizer(wx.VERTICAL)
852	Sizer1.Add(wx.StaticText(pageDisplay,wx.ID_ANY,
853	'Equivalences generated based on cell/space group input'))
854	Sizer1.Add((-1,5))
855	Sizer = wx.FlexGridSizer(0,2,0,0)
856	Sizer1.Add(Sizer)
857	for sym in G2mv.GetSymEquiv():
858	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,'EQUIV'),
859	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
860	Sizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,sym))
861	Sizer.Add((-1,-1))
862	Sizer.Add((-1,2))
863	return Sizer1
864	constSizer = wx.FlexGridSizer(0,6,0,0)
865	maxlen = 50 # characters before wrapping a constraint
866	for Id,item in enumerate(data[name]):
867	refineflag = False
868	helptext = ""
869	eqString = ['',]
870	problemItem = False
871	for term in item[:-3]:
872	if str(term[1]) in G2mv.problemVars:
873	problemItem = True
874	if item[-1] == 'h': # Hold on variable
875	constSizer.Add((-1,-1),0) # blank space for edit button
876	typeString = 'FIXED'
877	var = str(item[0][1])
878	varMean = G2obj.fmtVarDescr(var)
879	eqString[-1] = var +' '
880	helptext = "Prevents variable:\n"+ var + " ("+ varMean + ")\nfrom being changed"
881	elif isinstance(item[-1],str): # not true on original-style (2011?) constraints
882	constEdit = wx.Button(pageDisplay,wx.ID_ANY,'Edit',style=wx.BU_EXACTFIT)
883	constEdit.Bind(wx.EVT_BUTTON,OnConstEdit)
884	constSizer.Add(constEdit,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # edit button
885	Indx[constEdit.GetId()] = [Id,name]
886	if item[-1] == 'f':
887	helptext = "A new variable"
888	if item[-3]:
889	helptext += " named "+str(item[-3])
890	helptext += " is created from a linear combination of the following variables:\n"
891	for term in item[:-3]:
892	var = str(term[1])
893	if len(eqString[-1]) > maxlen:
894	eqString.append(' ')
895	m = term[0]
896	if eqString[-1] != '':
897	if m >= 0:
898	eqString[-1] += ' + '
899	else:
900	eqString[-1] += ' - '
901	m = abs(m)
902	eqString[-1] += '%.3f*%s '%(m,var)
903	varMean = G2obj.fmtVarDescr(var)
904	helptext += "\n" + var + " ("+ varMean + ")"
905	if '_Explain' in data:
906	if data['_Explain'].get(item[-3]):
907	helptext += '\n\n'
908	helptext += data['_Explain'][item[-3]]
909	# typeString = 'NEWVAR'
910	# if item[-3]:
911	# eqString[-1] += ' = '+item[-3]
912	# else:
913	# eqString[-1] += ' = New Variable'
914	if item[-3]:
915	typeString = item[-3] + ' = '
916	else:
917	typeString = 'New Variable = '
918	#print 'refine',item[-2]
919	refineflag = True
920	elif item[-1] == 'c':
921	helptext = "The following variables constrained to equal a constant:"
922	for term in item[:-3]:
923	var = str(term[1])
924	if len(eqString[-1]) > maxlen:
925	eqString.append(' ')
926	if eqString[-1] != '':
927	if term[0] > 0:
928	eqString[-1] += ' + '
929	else:
930	eqString[-1] += ' - '
931	eqString[-1] += '%.3f*%s '%(abs(term[0]),var)
932	varMean = G2obj.fmtVarDescr(var)
933	helptext += "\n" + var + " ("+ varMean + ")"
934	typeString = 'CONST'
935	eqString[-1] += ' = '+str(item[-3])
936	elif item[-1] == 'e':
937	helptext = "The following variables are set to be equivalent, noting multipliers:"
938	for term in item[:-3]:
939	var = str(term[1])
940	if term[0] == 0: term[0] = 1.0
941	if len(eqString[-1]) > maxlen:
942	eqString.append(' ')
943	if eqString[-1] == '':
944	eqString[-1] += var+' '
945	first = term[0]
946	else:
947	eqString[-1] += ' = %.3f*%s '%(first/term[0],var)
948	varMean = G2obj.fmtVarDescr(var)
949	helptext += "\n" + var + " ("+ varMean + ")"
950	typeString = 'EQUIV'
951	else:
952	print ('Unexpected constraint'+item)
953
954	else:
955	print ('Removing old-style constraints')
956	data[name] = []
957	return constSizer
958	constDel = wx.Button(pageDisplay,wx.ID_ANY,'Delete',style=wx.BU_EXACTFIT)
959	constDel.Bind(wx.EVT_BUTTON,OnConstDel)
960	Indx[constDel.GetId()] = [Id,name]
961	constSizer.Add(constDel,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1) # delete button
962	if helptext:
963	ch = G2G.HelpButton(pageDisplay,helptext)
964	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
965	else:
966	constSizer.Add((-1,-1))
967	if refineflag:
968	ch = G2G.G2CheckBox(pageDisplay,'',item,-2)
969	constSizer.Add(ch,0,wx.LEFT\|wx.RIGHT\|wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER,1)
970	else:
971	constSizer.Add((-1,-1))
972	constSizer.Add(wx.StaticText(pageDisplay,wx.ID_ANY,typeString),
973	0,wx.ALIGN_CENTER_VERTICAL\|wx.ALIGN_CENTER\|wx.RIGHT\|wx.LEFT,3)
974	if problemItem: eqString[-1] += ' -- Conflict: see console'
975	if len(eqString) > 1:
976	Eq = wx.BoxSizer(wx.VERTICAL)
977	for s in eqString:
978	line = wx.StaticText(pageDisplay,wx.ID_ANY,s)
979	if problemItem: line.SetBackgroundColour(wx.YELLOW)
980	Eq.Add(line,0,wx.ALIGN_CENTER_VERTICAL)
981	Eq.Add((-1,4))
982	else:
983	Eq = wx.StaticText(pageDisplay,wx.ID_ANY,eqString[0])
984	if problemItem: Eq.SetBackgroundColour(wx.YELLOW)
985	constSizer.Add(Eq,1,wx.ALIGN_CENTER_VERTICAL)
986	return constSizer
987
988	def OnConstDel(event):
989	'Delete a constraint'
990	Obj = event.GetEventObject()
991	Id,name = Indx[Obj.GetId()]
992	del(data[name][Id])
993	wx.CallAfter(OnPageChanged,None)
994
995	def OnConstEdit(event):
996	'''Called to edit an individual contraint in response to a
997	click on its Edit button
998	'''
999	Obj = event.GetEventObject()
1000	Id,name = Indx[Obj.GetId()]
1001	if data[name][Id][-1] == 'f':
1002	items = data[name][Id][:-3]
1003	constType = 'New Variable'
1004	if data[name][Id][-3]:
1005	varname = data[name][Id][-3]
1006	else:
1007	varname = ""
1008	lbl = 'Enter value for each term in constraint; sum = new variable'
1009	dlg = ConstraintDialog(G2frame,constType,lbl,items,
1010	varname=varname,varyflag=data[name][Id][-2])
1011	elif data[name][Id][-1] == 'c':
1012	items = data[name][Id][:-3]+[
1013	[data[name][Id][-3],'fixed value =']]
1014	constType = 'Constraint'
1015	lbl = 'Edit value for each term in constant constraint sum'
1016	dlg = ConstraintDialog(G2frame,constType,lbl,items)
1017	elif data[name][Id][-1] == 'e':
1018	items = data[name][Id][:-3]
1019	constType = 'Equivalence'
1020	lbl = 'The following terms are set to be equal:'
1021	dlg = ConstraintDialog(G2frame,constType,lbl,items,'/')
1022	else:
1023	return
1024	try:
1025	prev = data[name][Id][:]
1026	if dlg.ShowModal() == wx.ID_OK:
1027	result = dlg.GetData()
1028	for i in range(len(data[name][Id][:-3])):
1029	if type(data[name][Id][i]) is tuple: # fix non-mutable construct
1030	data[name][Id][i] = list(data[name][Id][i])
1031	data[name][Id][i][0] = result[i][0]
1032	if data[name][Id][-1] == 'c':
1033	data[name][Id][-3] = str(result[-1][0])
1034	elif data[name][Id][-1] == 'f':
1035	# process the variable name to put in global form (::var)
1036	varname = str(dlg.newvar[0]).strip().replace(' ','_')
1037	if varname.startswith('::'):
1038	varname = varname[2:]
1039	varname = varname.replace(':',';')
1040	if varname:
1041	data[name][Id][-3] = varname
1042	else:
1043	data[name][Id][-3] = ''
1044	data[name][Id][-2] = dlg.newvar[1]
1045	if not CheckChangedConstraint():
1046	data[name][Id] = prev
1047	except:
1048	import traceback
1049	print (traceback.format_exc())
1050	finally:
1051	dlg.Destroy()
1052	wx.CallAfter(OnPageChanged,None)
1053
1054	def UpdateConstraintPanel(panel,typ):
1055	'''Update the contents of the selected Constraint
1056	notebook tab. Called in :func:`OnPageChanged`
1057	'''
1058	if panel.GetSizer(): panel.GetSizer().Clear(True)
1059	Siz = wx.BoxSizer(wx.VERTICAL)
1060	Siz.Add((5,5),0)
1061	Siz.Add(MakeConstraintsSizer(typ,panel),1,wx.EXPAND)
1062	panel.SetSizer(Siz,True)
1063	Size = Siz.GetMinSize()
1064	Size[0] += 40
1065	Size[1] = max(Size[1],450) + 20
1066	panel.SetSize(Size)
1067	panel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1068	panel.Show()
1069
1070	def OnPageChanged(event):
1071	'''Called when a tab is pressed or when a "select tab" menu button is
1072	used (see RaisePage), or to refresh the current tab contents (event=None)
1073	'''
1074	if event: #page change event!
1075	page = event.GetSelection()
1076	else: # called directly, get current page
1077	page = G2frame.constr.GetSelection()
1078	#G2frame.constr.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1079	G2frame.constr.ChangeSelection(page)
1080	text = G2frame.constr.GetPageText(page)
1081	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,False)
1082	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,False)
1083	if text == 'Histogram/Phase':
1084	G2frame.Page = [page,'hap']
1085	UpdateConstraintPanel(HAPConstr,'HAP')
1086	elif text == 'Histogram':
1087	G2frame.Page = [page,'hst']
1088	UpdateConstraintPanel(HistConstr,'Hist')
1089	elif text == 'Phase':
1090	G2frame.Page = [page,'phs']
1091	G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_EQUIVALANCEATOMS,True)
1092	# G2frame.dataWindow.ConstraintEdit.Enable(G2G.wxID_ADDRIDING,True)
1093	if 'DELETED' in str(PhaseConstr): #seems to be no other way to do this (wx bug)
1094	if GSASIIpath.GetConfigValue('debug'):
1095	print ('wx error: PhaseConstr not cleanly deleted after Refine')
1096	return
1097	UpdateConstraintPanel(PhaseConstr,'Phase')
1098	elif text == 'Global':
1099	G2frame.Page = [page,'glb']
1100	UpdateConstraintPanel(GlobalConstr,'Global')
1101	else:
1102	G2frame.Page = [page,'sym']
1103	UpdateConstraintPanel(SymConstr,'Sym-Generated')
1104	G2frame.dataWindow.SetDataSize()
1105
1106	def RaisePage(event):
1107	'Respond to a "select tab" menu button'
1108	try:
1109	i = (G2G.wxID_CONSPHASE,
1110	G2G.wxID_CONSHAP,
1111	G2G.wxID_CONSHIST,
1112	G2G.wxID_CONSGLOBAL,
1113	G2G.wxID_CONSSYM,
1114	).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,1)
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=G2G.wxID_CONSTRAINTADD)
1129	G2frame.Bind(wx.EVT_MENU, OnAddFunction, id=G2G.wxID_FUNCTADD)
1130	G2frame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2G.wxID_EQUIVADD)
1131	G2frame.Bind(wx.EVT_MENU, OnAddHold, id=G2G.wxID_HOLDADD)
1132	G2frame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2G.wxID_EQUIVALANCEATOMS)
1133	# G2frame.Bind(wx.EVT_MENU, OnAddRiding, id=G2G.wxID_ADDRIDING)
1134	# tab commands
1135	for id in (G2G.wxID_CONSPHASE,
1136	G2G.wxID_CONSHAP,
1137	G2G.wxID_CONSHIST,
1138	G2G.wxID_CONSGLOBAL,
1139	G2G.wxID_CONSSYM,
1140	):
1141	G2frame.Bind(wx.EVT_MENU, RaisePage,id=id)
1142
1143	#G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize())
1144	G2frame.constr = G2G.GSNoteBook(parent=G2frame.dataWindow)
1145	G2frame.dataWindow.GetSizer().Add(G2frame.constr,1,wx.ALL\|wx.EXPAND)
1146	# note that order of pages is hard-coded in RaisePage
1147	PhaseConstr = wx.ScrolledWindow(G2frame.constr)
1148	G2frame.constr.AddPage(PhaseConstr,'Phase')
1149	HAPConstr = wx.ScrolledWindow(G2frame.constr)
1150	G2frame.constr.AddPage(HAPConstr,'Histogram/Phase')
1151	HistConstr = wx.ScrolledWindow(G2frame.constr)
1152	G2frame.constr.AddPage(HistConstr,'Histogram')
1153	GlobalConstr = wx.ScrolledWindow(G2frame.constr)
1154	G2frame.constr.AddPage(GlobalConstr,'Global')
1155	SymConstr = wx.ScrolledWindow(G2frame.constr)
1156	G2frame.constr.AddPage(SymConstr,'Sym-Generated')
1157	wx.CallAfter(OnPageChanged,None)
1158	G2frame.constr.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
1159	# validate all the constrants -- should not see any errors here normally
1160	allcons = []
1161	for key in data:
1162	if key.startswith('_'): continue
1163	allcons += data[key]
1164	if not len(allcons): return
1165	errmsg,warnmsg = CheckConstraints(allcons)
1166	if errmsg:
1167	G2frame.ErrorDialog('Constraint Error',
1168	'Error in constraints:\n'+errmsg+'\nCheck console output for more information',
1169	parent=G2frame)
1170	print (errmsg)
1171	print (G2mv.VarRemapShow([],True))
1172	elif warnmsg:
1173	print ('Unexpected contraint warning:\n'+warnmsg)
1174
1175	################################################################################
1176	#### Make nuclear-magnetic phase constraints - called by OnTransform in G2phsGUI
1177	################################################################################
1178
1179	def MagConstraints(G2frame,oldPhase,newPhase,Trans,Vec,atCodes):
1180	'''Add constraints for new magnetic phase created via transformation of old
1181	nuclear one
1182	NB: A = [G11,G22,G33,2G12,2G13,2*G23]
1183	'''
1184
1185	def SetUniqAj(pId,iA,Aname,SGLaue):
1186	if SGLaue in ['4/m','4/mmm'] and iA in [0,1]:
1187	parm = '%d::%s'%(pId,'A0')
1188	elif SGLaue in ['m3','m3m'] and iA in [0,1,2]:
1189	parm = '%d::%s'%(pId,'A0')
1190	elif SGLaue in ['6/m','6/mmm','3m1', '31m', '3'] and iA in [0,1,3]:
1191	parm = '%d::%s'%(pId,'A0')
1192	elif SGLaue in ['3R', '3mR']:
1193	if ia in [0,1,2]:
1194	parm = '%d::%s'%(pId,'A0')
1195	else:
1196	parm = '%d::%s'%(pId,'A3')
1197	else:
1198	parm = '%d::%s'%(pId,Aname)
1199	return parm
1200
1201	Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
1202	UseList = newPhase['Histograms']
1203	detTrans = np.abs(nl.det(Trans))
1204	invTrans = nl.inv(Trans)
1205	# print 'invTrans',invTrans
1206	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1207
1208	opId = oldPhase['pId']
1209	npId = newPhase['pId']
1210	cx,ct,cs,cia = newPhase['General']['AtomPtrs']
1211	nAtoms = newPhase['Atoms']
1212	oSGData = oldPhase['General']['SGData']
1213	nSGData = newPhase['General']['SGData']
1214	oAcof = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
1215	nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
1216	item = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Constraints')
1217	constraints = G2frame.GPXtree.GetItemPyData(item)
1218	# GSASIIpath.IPyBreak()
1219	parmDict = {}
1220	varyList = []
1221	for ia,code in enumerate(atCodes):
1222	atom = nAtoms[ia]
1223	siteSym = G2spc.SytSym(atom[cx:cx+3],nSGData)[0]
1224	CSX = G2spc.GetCSxinel(siteSym)
1225	item = code.split('+')[0]
1226	iat,opr = item.split(':')
1227	Nop = abs(int(opr))%100-1
1228	if '-' in opr:
1229	Nop *= -1
1230	Opr = oldPhase['General']['SGData']['SGOps'][abs(Nop)][0]
1231	if Nop < 0: #inversion
1232	Opr *= -1
1233	XOpr = np.inner(Opr,Trans.T)
1234	names = ['dAx','dAy','dAz']
1235	for ix,name in enumerate(names):
1236	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1237	DepCons = []
1238	for iop,opval in enumerate(XOpr[ix]):
1239	if opval and CSX[0][ix]: #-opval from defn of dAx, etc.
1240	DepCons.append([-opval,G2obj.G2VarObj('%d::%s:%d'%(npId,names[iop],ia))])
1241	if len(DepCons) == 1:
1242	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1243	elif len(DepCons) > 1:
1244	for Dep in DepCons:
1245	Dep[0] *= -1
1246	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1247	for name in ['Afrac','AUiso']:
1248	IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%s'%(opId,name,iat))]
1249	DepCons = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
1250	constraints['Phase'].append([IndpCon,DepCons,None,None,'e'])
1251	#how do I do Uij's for most Trans?
1252	Anames = [['A0','A3','A4'],['A3','A1','A5'],['A4','A5','A2']]
1253	As = ['A0','A1','A2','A3','A4','A5']
1254	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]]
1255	Axes = ['a','b','c']
1256	Holds = []
1257	for iA,Aid in enumerate(Aids):
1258	parm = SetUniqAj(opId,iA,Aid[2],oSGData['SGLaue'])
1259	parmDict[parm] = oAcof[iA]
1260	varyList.append(parm)
1261	IndpCon = [1.0,G2obj.G2VarObj(parm)]
1262	DepCons = []
1263	for iat in range(3):
1264	if nSGData['SGLaue'] in ['-1','2/m']: #set holds
1265	if (abs(nAcof[iA]) < 1.e-8) and (abs(Trans[Aid[0],Aid[1]]) < 1.e-8):
1266	if Axes[iat] != oSGData['SGUniq'] and oSGData['SGLaue'] != nSGData['SGLaue']:
1267	HoldObj = G2obj.G2VarObj('%d::%s'%(npId,Aid[2]))
1268	if not HoldObj in Holds:
1269	constraints['Phase'].append([[0.0,HoldObj],None,None,'h'])
1270	Holds.append(HoldObj)
1271	continue
1272	# print iA,Aid,iat,invTrans[iat][Aid[0]],invTrans[Aid[1]][iat],Anames[Aid[0]][Aid[1]],parm
1273	if abs(invTrans[iat,Aid[1]]) > 1.e-8 and abs(nAcof[iA]) > 1.e-8:
1274	parm = SetUniqAj(npId,iA,Anames[Aid[0]][Aid[1]],nSGData['SGLaue'])
1275	parmDict[parm] = nAcof[As.index(Aid[2])]
1276	if not parm in varyList:
1277	varyList.append(parm)
1278	DepCons.append([Trans[Aid[0],Aid[0]]*Trans[Aid[1],Aid[1]],G2obj.G2VarObj(parm)])
1279	if len(DepCons) == 1:
1280	constraints['Phase'].append([IndpCon,DepCons[0],None,None,'e'])
1281	elif len(DepCons) > 1:
1282	for Dep in DepCons:
1283	Dep[0] *= -1
1284	constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
1285	# constDict,fixedList,ignored = G2stIO.ProcessConstraints(constraints['Phase'])
1286	# groups,parmlist = G2mv.GroupConstraints(constDict)
1287	# G2mv.GenerateConstraints(groups,parmlist,varyList,constDict,fixedList,parmDict)
1288	# print 'old',parmDict
1289	# G2mv.Dict2Map(parmDict,varyList)
1290	# print 'new',parmDict
1291	for hId,hist in enumerate(UseList): #HAP - seems OK
1292	ohapkey = '%d:%d:'%(opId,hId)
1293	nhapkey = '%d:%d:'%(npId,hId)
1294	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+'Scale')]
1295	DepCons = [detTrans,G2obj.G2VarObj(nhapkey+'Scale')]
1296	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1297	for name in ['Size;i','Mustrain;i']:
1298	IndpCon = [1.0,G2obj.G2VarObj(ohapkey+name)]
1299	DepCons = [1.0,G2obj.G2VarObj(nhapkey+name)]
1300	constraints['HAP'].append([IndpCon,DepCons,None,None,'e'])
1301
1302	################################################################################
1303	#### Rigid bodies
1304	################################################################################
1305
1306	def UpdateRigidBodies(G2frame,data):
1307	'''Called when Rigid bodies tree item is selected.
1308	Displays the rigid bodies in the data window
1309	'''
1310	if not data.get('RBIds') or not data:
1311	data.update({'Vector':{'AtInfo':{}},'Residue':{'AtInfo':{}},
1312	'RBIds':{'Vector':[],'Residue':[]}}) #empty/bad dict - fill it
1313
1314	global resList
1315	Indx = {}
1316	resList = []
1317	plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],}
1318
1319	G2frame.rbBook = G2G.GSNoteBook(parent=G2frame.dataWindow)
1320	G2frame.dataWindow.GetSizer().Add(G2frame.rbBook,1,wx.ALL\|wx.EXPAND)
1321	VectorRB = wx.ScrolledWindow(G2frame.rbBook)
1322	VectorRBDisplay = wx.Panel(VectorRB)
1323	G2frame.rbBook.AddPage(VectorRB,'Vector rigid bodies')
1324	ResidueRB = wx.ScrolledWindow(G2frame.rbBook)
1325	ResidueRBDisplay = wx.Panel(ResidueRB)
1326	G2frame.rbBook.AddPage(ResidueRB,'Residue rigid bodies')
1327
1328	def OnPageChanged(event):
1329	global resList
1330	resList = []
1331	if event: #page change event!
1332	page = event.GetSelection()
1333	else:
1334	page = G2frame.rbBook.GetSelection()
1335	#G2frame.rbBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right
1336	G2frame.rbBook.ChangeSelection(page)
1337	text = G2frame.rbBook.GetPageText(page)
1338	if text == 'Vector rigid bodies':
1339	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.VectorBodyMenu)
1340	G2frame.Bind(wx.EVT_MENU, AddVectorRB, id=G2G.wxID_VECTORBODYADD)
1341	G2frame.Page = [page,'vrb']
1342	UpdateVectorRB()
1343	elif text == 'Residue rigid bodies':
1344	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
1345	G2frame.Bind(wx.EVT_MENU, AddResidueRB, id=G2G.wxID_RIGIDBODYADD)
1346	G2frame.Bind(wx.EVT_MENU, OnImportRigidBody, id=G2G.wxID_RIGIDBODYIMPORT)
1347	G2frame.Bind(wx.EVT_MENU, OnDefineTorsSeq, id=G2G.wxID_RESIDUETORSSEQ) #enable only if residue RBs exist?
1348	G2frame.Page = [page,'rrb']
1349	UpdateResidueRB()
1350
1351	def getMacroFile(macName):
1352	defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros')
1353	dlg = wx.FileDialog(G2frame,message='Choose '+macName+' rigid body macro file',
1354	defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (.mac)\|.mac",
1355	style=wx.FD_OPEN \| wx.CHANGE_DIR)
1356	try:
1357	if dlg.ShowModal() == wx.ID_OK:
1358	macfile = dlg.GetPath()
1359	macro = open(macfile,'Ur')
1360	head = macro.readline()
1361	if macName not in head:
1362	print (head)
1363	print ('** ERROR - wrong restraint macro file selected, try again **')
1364	macro = []
1365	else: # cancel was pressed
1366	macro = []
1367	finally:
1368	dlg.Destroy()
1369	return macro #advanced past 1st line
1370
1371	def getTextFile():
1372	dlg = wx.FileDialog(G2frame,'Choose rigid body text file', '.', '',
1373	"GSAS-II text file (.txt)\|.txt\|XYZ file (.xyz)\|.xyz\|"
1374	"Sybyl mol2 file (.mol2)\|.mol2\|PDB file (.pdb;.ent)\|.pdb;.ent",
1375	wx.FD_OPEN \| wx.CHANGE_DIR)
1376	try:
1377	if dlg.ShowModal() == wx.ID_OK:
1378	txtfile = dlg.GetPath()
1379	ext = os.path.splitext(txtfile)[1]
1380	text = open(txtfile,'Ur')
1381	else: # cancel was pressed
1382	ext = ''
1383	text = []
1384	finally:
1385	dlg.Destroy()
1386	if 'ent' in ext:
1387	ext = '.pdb'
1388	return text,ext.lower()
1389
1390	def OnImportRigidBody(event):
1391	page = G2frame.rbBook.GetSelection()
1392	if 'Vector' in G2frame.rbBook.GetPageText(page):
1393	pass
1394	elif 'Residue' in G2frame.rbBook.GetPageText(page):
1395	ImportResidueRB()
1396
1397	def AddVectorRB(event):
1398	AtInfo = data['Vector']['AtInfo']
1399	dlg = G2G.MultiIntegerDialog(G2frame,'New Rigid Body',['No. atoms','No. translations'],[1,1])
1400	if dlg.ShowModal() == wx.ID_OK:
1401	nAtoms,nTrans = dlg.GetValues()
1402	rbId = ran.randint(0,sys.maxsize)
1403	vecMag = [1.0 for i in range(nTrans)]
1404	vecRef = [False for i in range(nTrans)]
1405	vecVal = [np.zeros((nAtoms,3)) for j in range(nTrans)]
1406	rbTypes = ['C' for i in range(nAtoms)]
1407	Info = G2elem.GetAtomInfo('C')
1408	AtInfo['C'] = [Info['Drad'],Info['Color']]
1409	data['Vector'][rbId] = {'RBname':'UNKRB','VectMag':vecMag,'rbXYZ':np.zeros((nAtoms,3)),
1410	'rbRef':[0,1,2,False],'VectRef':vecRef,'rbTypes':rbTypes,'rbVect':vecVal,'useCount':0}
1411	data['RBIds']['Vector'].append(rbId)
1412	dlg.Destroy()
1413	UpdateVectorRB()
1414
1415	def AddResidueRB(event):
1416	AtInfo = data['Residue']['AtInfo']
1417	macro = getMacroFile('rigid body')
1418	if not macro:
1419	return
1420	macStr = macro.readline()
1421	while macStr:
1422	items = macStr.split()
1423	if 'I' == items[0]:
1424	rbId = ran.randint(0,sys.maxsize)
1425	rbName = items[1]
1426	rbTypes = []
1427	rbXYZ = []
1428	rbSeq = []
1429	atNames = []
1430	nAtms,nSeq,nOrig,mRef,nRef = [int(items[i]) for i in [2,3,4,5,6]]
1431	for iAtm in range(nAtms):
1432	macStr = macro.readline().split()
1433	atName = macStr[0]
1434	atType = macStr[1]
1435	atNames.append(atName)
1436	rbXYZ.append([float(macStr[i]) for i in [2,3,4]])
1437	rbTypes.append(atType)
1438	if atType not in AtInfo:
1439	Info = G2elem.GetAtomInfo(atType)
1440	AtInfo[atType] = [Info['Drad'],Info['Color']]
1441	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[nOrig-1])
1442	for iSeq in range(nSeq):
1443	macStr = macro.readline().split()
1444	mSeq = int(macStr[0])
1445	for jSeq in range(mSeq):
1446	macStr = macro.readline().split()
1447	iBeg = int(macStr[0])-1
1448	iFin = int(macStr[1])-1
1449	angle = 0.0
1450	nMove = int(macStr[2])
1451	iMove = [int(macStr[i])-1 for i in range(3,nMove+3)]
1452	rbSeq.append([iBeg,iFin,angle,iMove])
1453	data['Residue'][rbId] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
1454	'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
1455	'SelSeq':[0,0],'useCount':0}
1456	data['RBIds']['Residue'].append(rbId)
1457	print ('Rigid body '+rbName+' added')
1458	macStr = macro.readline()
1459	macro.close()
1460	UpdateResidueRB()
1461
1462	def ImportResidueRB():
1463	AtInfo = data['Residue']['AtInfo']
1464	text,ext = getTextFile()
1465	if not text:
1466	return
1467	rbId = ran.randint(0,sys.maxsize)
1468	rbTypes = []
1469	rbXYZ = []
1470	atNames = []
1471	txtStr = text.readline()
1472	if 'xyz' in ext:
1473	txtStr = text.readline()
1474	txtStr = text.readline()
1475	elif 'mol2' in ext:
1476	while 'ATOM' not in txtStr:
1477	txtStr = text.readline()
1478	txtStr = text.readline()
1479	elif 'pdb' in ext:
1480	while 'ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]:
1481	txtStr = text.readline()
1482	#print txtStr
1483	items = txtStr.split()
1484	while len(items):
1485	if 'txt' in ext:
1486	atName = items[0]
1487	atType = items[1]
1488	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1489	elif 'xyz' in ext:
1490	atType = items[0]
1491	rbXYZ.append([float(items[i]) for i in [1,2,3]])
1492	atName = atType+str(len(rbXYZ))
1493	elif 'mol2' in ext:
1494	atType = items[1]
1495	atName = items[1]+items[0]
1496	rbXYZ.append([float(items[i]) for i in [2,3,4]])
1497	elif 'pdb' in ext:
1498	atType = items[-1]
1499	atName = items[2]
1500	xyz = txtStr[30:55].split()
1501	rbXYZ.append([float(x) for x in xyz])
1502	atNames.append(atName)
1503	rbTypes.append(atType)
1504	if atType not in AtInfo:
1505	Info = G2elem.GetAtomInfo(atType)
1506	AtInfo[atType] = [Info['Drad'],Info['Color']]
1507	txtStr = text.readline()
1508	if 'mol2' in ext and 'BOND' in txtStr:
1509	break
1510	if 'pdb' in ext and ('ATOM' not in txtStr[:6] and 'HETATM' not in txtStr[:6]):
1511	break
1512	items = txtStr.split()
1513	if len(atNames) < 3:
1514	G2G.G2MessageBox(G2frame,'Not enough atoms in rigid body; must be 3 or more')
1515	else:
1516	rbXYZ = np.array(rbXYZ)-np.array(rbXYZ[0])
1517	Xxyz = rbXYZ[1]
1518	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1519	Yxyz = rbXYZ[2]
1520	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1521	Mat = G2mth.getRBTransMat(X,Y)
1522	rbXYZ = np.inner(Mat,rbXYZ).T
1523	data['Residue'][rbId] = {'RBname':'UNKRB','rbXYZ':rbXYZ,'rbTypes':rbTypes,
1524	'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
1525	data['RBIds']['Residue'].append(rbId)
1526	print ('Rigid body UNKRB added')
1527	text.close()
1528	UpdateResidueRB()
1529
1530	def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
1531	Radii = []
1532	for Atype in atTypes:
1533	Radii.append(AtInfo[Atype][0])
1534	Radii = np.array(Radii)
1535	Neigh = []
1536	Dx = XYZ-XYZ[Orig]
1537	dist = np.sqrt(np.sum(Dx**2,axis=1))
1538	sumR = Radii[Orig]+Radii
1539	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
1540	for j in IndB[0]:
1541	if j != Orig and atTypes[j] != 'H':
1542	Neigh.append(atNames[j])
1543	return Neigh
1544
1545	def FindAllNeighbors(XYZ,atTypes,atNames,AtInfo):
1546	NeighDict = {}
1547	for iat,xyz in enumerate(atNames):
1548	NeighDict[atNames[iat]] = FindNeighbors(iat,XYZ,atTypes,atNames,AtInfo)
1549	return NeighDict
1550
1551	def FindRiding(Orig,Pivot,NeighDict):
1552	riding = [Orig,Pivot]
1553	iAdd = 1
1554	new = True
1555	while new:
1556	newAtms = NeighDict[riding[iAdd]]
1557	for At in newAtms:
1558	new = False
1559	if At not in riding:
1560	riding.append(At)
1561	new = True
1562	iAdd += 1
1563	if iAdd < len(riding):
1564	new = True
1565	return riding[2:]
1566
1567	def OnDefineTorsSeq(event):
1568	rbKeys = list(data['Residue'].keys())
1569	rbKeys.remove('AtInfo')
1570	rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
1571	rbIds = dict(zip(rbNames,rbKeys))
1572	rbNames.sort()
1573	rbId = 0
1574	if len(rbNames) == 0:
1575	print ('There are no rigid bodies defined')
1576	G2frame.ErrorDialog('No rigid bodies','There are no rigid bodies defined',
1577	parent=G2frame)
1578	return
1579	elif len(rbNames) > 1:
1580	dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames)
1581	if dlg.ShowModal() == wx.ID_OK:
1582	sel = dlg.GetSelection()
1583	rbId = rbIds[rbNames[sel]]
1584	rbData = data['Residue'][rbId]
1585	dlg.Destroy()
1586	else:
1587	rbId = rbIds[rbNames[0]]
1588	rbData = data['Residue'][rbId]
1589	if not len(rbData):
1590	return
1591	atNames = rbData['atNames']
1592	AtInfo = data['Residue']['AtInfo']
1593	atTypes = rbData['rbTypes']
1594	XYZ = rbData['rbXYZ']
1595	neighDict = FindAllNeighbors(XYZ,atTypes,atNames,AtInfo)
1596	TargList = []
1597	dlg = wx.SingleChoiceDialog(G2frame,'Select origin atom for torsion sequence','Origin atom',rbData['atNames'])
1598	if dlg.ShowModal() == wx.ID_OK:
1599	Orig = dlg.GetSelection()
1600	TargList = neighDict[atNames[Orig]]
1601	dlg.Destroy()
1602	if not len(TargList):
1603	return
1604	dlg = wx.SingleChoiceDialog(G2frame,'Select pivot atom for torsion sequence','Pivot atom',TargList)
1605	if dlg.ShowModal() == wx.ID_OK:
1606	Piv = atNames.index(TargList[dlg.GetSelection()])
1607	riding = FindRiding(atNames[Orig],atNames[Piv],neighDict)
1608	Riding = []
1609	for atm in riding:
1610	Riding.append(atNames.index(atm))
1611	rbData['rbSeq'].append([Orig,Piv,0.0,Riding])
1612	dlg.Destroy()
1613	UpdateResidueRB()
1614
1615	def UpdateVectorRB(Scroll=0):
1616	AtInfo = data['Vector']['AtInfo']
1617	refChoice = {}
1618	if 'DELETED' in str(G2frame.GetStatusBar()): #seems to be no other way to do this (wx bug)
1619	if GSASIIpath.GetConfigValue('debug'):
1620	print ('wx error: Rigid Body/Status not cleanly deleted after Refine')
1621	return
1622	SetStatusLine(' You may use e.g. "c60" or "s60" for a vector entry')
1623	def rbNameSizer(rbId,rbData):
1624
1625	def OnRBName(event):
1626	event.Skip()
1627	Obj = event.GetEventObject()
1628	rbData['RBname'] = Obj.GetValue()
1629
1630	def OnDelRB(event):
1631	Obj = event.GetEventObject()
1632	rbId = Indx[Obj.GetId()]
1633	if rbId in data['Vector']:
1634	del data['Vector'][rbId]
1635	data['RBIds']['Vector'].remove(rbId)
1636	rbData['useCount'] -= 1
1637	wx.CallAfter(UpdateVectorRB)
1638
1639	def OnPlotRB(event):
1640	Obj = event.GetEventObject()
1641	Obj.SetValue(False)
1642	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,rbData,plotDefaults)
1643
1644	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1645	nameSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Rigid body name: '),
1646	0,wx.ALIGN_CENTER_VERTICAL)
1647	RBname = wx.TextCtrl(VectorRBDisplay,-1,rbData['RBname'])
1648	Indx[RBname.GetId()] = rbId
1649	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1650	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1651	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1652	nameSizer.Add((5,0),)
1653	plotRB = wx.CheckBox(VectorRBDisplay,-1,'Plot?')
1654	Indx[plotRB.GetId()] = rbId
1655	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1656	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1657	nameSizer.Add((5,0),)
1658	if not rbData['useCount']:
1659	delRB = wx.CheckBox(VectorRBDisplay,-1,'Delete?')
1660	Indx[delRB.GetId()] = rbId
1661	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1662	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1663	return nameSizer
1664
1665	def rbRefAtmSizer(rbId,rbData):
1666
1667	def OnRefSel(event):
1668	Obj = event.GetEventObject()
1669	iref = Indx[Obj.GetId()]
1670	sel = Obj.GetValue()
1671	rbData['rbRef'][iref] = atNames.index(sel)
1672	FillRefChoice(rbId,rbData)
1673
1674	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1675	atNames = [name+str(i) for i,name in enumerate(rbData['rbTypes'])]
1676	rbRef = rbData.get('rbRef',[0,1,2,False])
1677	rbData['rbRef'] = rbRef
1678	if rbData['useCount']:
1679	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1680	'Orientation reference atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1681	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1682	else:
1683	refAtmSizer.Add(wx.StaticText(VectorRBDisplay,-1,
1684	'Orientation reference atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
1685	for i in range(3):
1686	choices = [atNames[j] for j in refChoice[rbId][i]]
1687	refSel = wx.ComboBox(VectorRBDisplay,-1,value='',
1688	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
1689	refSel.SetValue(atNames[rbRef[i]])
1690	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
1691	Indx[refSel.GetId()] = i
1692	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
1693	return refAtmSizer
1694
1695	def rbVectMag(rbId,imag,rbData):
1696
1697	def OnRBVectorMag(event):
1698	event.Skip()
1699	Obj = event.GetEventObject()
1700	rbId,imag = Indx[Obj.GetId()]
1701	try:
1702	val = float(Obj.GetValue())
1703	if val <= 0.:
1704	raise ValueError
1705	rbData['VectMag'][imag] = val
1706	except ValueError:
1707	pass
1708	Obj.SetValue('%8.4f'%(val))
1709	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1710	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1711
1712	def OnRBVectorRef(event):
1713	Obj = event.GetEventObject()
1714	rbId,imag = Indx[Obj.GetId()]
1715	rbData['VectRef'][imag] = Obj.GetValue()
1716
1717	magSizer = wx.wx.BoxSizer(wx.HORIZONTAL)
1718	magSizer.Add(wx.StaticText(VectorRBDisplay,-1,'Translation magnitude: '),
1719	0,wx.ALIGN_CENTER_VERTICAL)
1720	magValue = wx.TextCtrl(VectorRBDisplay,-1,'%8.4f'%(rbData['VectMag'][imag]))
1721	Indx[magValue.GetId()] = [rbId,imag]
1722	magValue.Bind(wx.EVT_TEXT_ENTER,OnRBVectorMag)
1723	magValue.Bind(wx.EVT_KILL_FOCUS,OnRBVectorMag)
1724	magSizer.Add(magValue,0,wx.ALIGN_CENTER_VERTICAL)
1725	magSizer.Add((5,0),)
1726	magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?')
1727	magref.SetValue(rbData['VectRef'][imag])
1728	magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
1729	Indx[magref.GetId()] = [rbId,imag]
1730	magSizer.Add(magref,0,wx.ALIGN_CENTER_VERTICAL)
1731	return magSizer
1732
1733	def rbVectors(rbId,imag,mag,XYZ,rbData):
1734
1735	def TypeSelect(event):
1736	AtInfo = data['Vector']['AtInfo']
1737	r,c = event.GetRow(),event.GetCol()
1738	if vecGrid.GetColLabelValue(c) == 'Type':
1739	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1740	if PE.ShowModal() == wx.ID_OK:
1741	if PE.Elem != 'None':
1742	El = PE.Elem.strip().lower().capitalize()
1743	if El not in AtInfo:
1744	Info = G2elem.GetAtomInfo(El)
1745	AtInfo[El] = [Info['Drad'],Info['Color']]
1746	rbData['rbTypes'][r] = El
1747	vecGrid.SetCellValue(r,c,El)
1748	PE.Destroy()
1749	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1750
1751	def ChangeCell(event):
1752	r,c = event.GetRow(),event.GetCol()
1753	if r >= 0 and (0 <= c < 3):
1754	try:
1755	val = float(vecGrid.GetCellValue(r,c))
1756	rbData['rbVect'][imag][r][c] = val
1757	except ValueError:
1758	pass
1759	G2plt.PlotRigidBody(G2frame,'Vector',AtInfo,data['Vector'][rbId],plotDefaults)
1760	wx.CallAfter(UpdateVectorRB,VectorRB.GetScrollPos(wx.VERTICAL))
1761
1762	vecSizer = wx.BoxSizer()
1763	Types = 3[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1764	colLabels = ['Vector x','Vector y','Vector z','Type','Cart x','Cart y','Cart z']
1765	table = []
1766	rowLabels = []
1767	for ivec,xyz in enumerate(rbData['rbVect'][imag]):
1768	table.append(list(xyz)+[rbData['rbTypes'][ivec],]+list(XYZ[ivec]))
1769	rowLabels.append(str(ivec))
1770	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1771	vecGrid = G2G.GSGrid(VectorRBDisplay)
1772	vecGrid.SetTable(vecTable, True)
1773	if 'phoenix' in wx.version():
1774	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
1775	else:
1776	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1777	if not imag:
1778	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1779	attr = wx.grid.GridCellAttr()
1780	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1781	for c in range(3):
1782	vecGrid.SetColAttr(c, attr)
1783	for row in range(vecTable.GetNumberRows()):
1784	if imag:
1785	vecGrid.SetCellStyle(row,3,VERY_LIGHT_GREY,True)
1786	for col in [4,5,6]:
1787	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1788	# vecGrid.SetScrollRate(0,0)
1789	vecGrid.AutoSizeColumns(False)
1790	vecSizer.Add(vecGrid)
1791	return vecSizer
1792
1793	def FillRefChoice(rbId,rbData):
1794	choiceIds = [i for i in range(len(rbData['rbTypes']))]
1795
1796	rbRef = rbData.get('rbRef',[-1,-1,-1,False])
1797	for i in range(3):
1798	choiceIds.remove(rbRef[i])
1799	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
1800	for i in range(3):
1801	refChoice[rbId][i].append(rbRef[i])
1802	refChoice[rbId][i].sort()
1803
1804	if VectorRB.GetSizer(): VectorRB.GetSizer().Clear(True)
1805	VectorRBSizer = wx.BoxSizer(wx.VERTICAL)
1806	for rbId in data['RBIds']['Vector']:
1807	if rbId != 'AtInfo':
1808	rbData = data['Vector'][rbId]
1809	FillRefChoice(rbId,rbData)
1810	VectorRBSizer.Add(rbNameSizer(rbId,rbData),0)
1811	VectorRBSizer.Add(rbRefAtmSizer(rbId,rbData),0)
1812	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
1813	for imag,mag in enumerate(rbData['VectMag']):
1814	XYZ += mag*rbData['rbVect'][imag]
1815	VectorRBSizer.Add(rbVectMag(rbId,imag,rbData),0)
1816	VectorRBSizer.Add(rbVectors(rbId,imag,mag,XYZ,rbData),0)
1817	VectorRBSizer.Add((5,5),0)
1818	data['Vector'][rbId]['rbXYZ'] = XYZ
1819	VectorRBSizer.Layout()
1820	VectorRBDisplay.SetSizer(VectorRBSizer,True)
1821	Size = VectorRBSizer.GetMinSize()
1822	Size[0] += 40
1823	Size[1] = max(Size[1],450) + 20
1824	VectorRBDisplay.SetSize(Size)
1825	VectorRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
1826	VectorRB.Scroll(0,Scroll)
1827
1828	def UpdateResidueRB():
1829	AtInfo = data['Residue']['AtInfo']
1830	refChoice = {}
1831	RefObjs = []
1832
1833	def rbNameSizer(rbId,rbData):
1834
1835	def OnRBName(event):
1836	Obj = event.GetEventObject()
1837	rbData['RBname'] = Obj.GetValue()
1838
1839	def OnDelRB(event):
1840	Obj = event.GetEventObject()
1841	rbId = Indx[Obj.GetId()]
1842	if rbId in data['Residue']:
1843	del data['Residue'][rbId]
1844	data['RBIds']['Residue'].remove(rbId)
1845	wx.CallAfter(UpdateResidueRB)
1846
1847	def OnStripH(event):
1848	Obj = event.GetEventObject()
1849	rbId = Indx[Obj.GetId()]
1850	if rbId in data['Residue']:
1851	newNames = []
1852	newTypes = []
1853	newXYZ = []
1854	for i,atype in enumerate(rbData['rbTypes']):
1855	if atype != 'H':
1856	newNames.append(rbData['atNames'][i])
1857	newTypes.append(rbData['rbTypes'][i])
1858	newXYZ.append(rbData['rbXYZ'][i])
1859	rbData['atNames'] = newNames
1860	rbData['rbTypes'] = newTypes
1861	rbData['rbXYZ'] = newXYZ
1862	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1863	wx.CallAfter(UpdateResidueRB)
1864
1865	def OnPlotRB(event):
1866	Obj = event.GetEventObject()
1867	Obj.SetValue(False)
1868	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1869
1870	nameSizer = wx.BoxSizer(wx.HORIZONTAL)
1871	nameSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Residue name: '),
1872	0,wx.ALIGN_CENTER_VERTICAL)
1873	RBname = wx.TextCtrl(ResidueRBDisplay,-1,rbData['RBname'])
1874	Indx[RBname.GetId()] = rbId
1875	RBname.Bind(wx.EVT_TEXT_ENTER,OnRBName)
1876	RBname.Bind(wx.EVT_KILL_FOCUS,OnRBName)
1877	nameSizer.Add(RBname,0,wx.ALIGN_CENTER_VERTICAL)
1878	nameSizer.Add((5,0),)
1879	plotRB = wx.CheckBox(ResidueRBDisplay,-1,'Plot?')
1880	Indx[plotRB.GetId()] = rbId
1881	plotRB.Bind(wx.EVT_CHECKBOX,OnPlotRB)
1882	nameSizer.Add(plotRB,0,wx.ALIGN_CENTER_VERTICAL)
1883	nameSizer.Add((5,0),)
1884	if not rbData['useCount']:
1885	delRB = wx.CheckBox(ResidueRBDisplay,-1,'Delete?')
1886	Indx[delRB.GetId()] = rbId
1887	delRB.Bind(wx.EVT_CHECKBOX,OnDelRB)
1888	nameSizer.Add(delRB,0,wx.ALIGN_CENTER_VERTICAL)
1889	if 'H' in rbData['rbTypes']:
1890	stripH = wx.CheckBox(ResidueRBDisplay,-1,'Strip H-atoms?')
1891	Indx[stripH.GetId()] = rbId
1892	stripH.Bind(wx.EVT_CHECKBOX,OnStripH)
1893	nameSizer.Add(stripH,0,wx.ALIGN_CENTER_VERTICAL)
1894	return nameSizer
1895
1896	def rbResidues(rbId,rbData):
1897
1898	def TypeSelect(event):
1899	AtInfo = data['Residue']['AtInfo']
1900	r,c = event.GetRow(),event.GetCol()
1901	if vecGrid.GetColLabelValue(c) == 'Type':
1902	PE = G2elemGUI.PickElement(G2frame,oneOnly=True)
1903	if PE.ShowModal() == wx.ID_OK:
1904	if PE.Elem != 'None':
1905	El = PE.Elem.strip().lower().capitalize()
1906	if El not in AtInfo:
1907	Info = G2elem.GetAtomInfo(El)
1908	AtInfo[El] = [Info['Drad']['Color']]
1909	rbData['rbTypes'][r] = El
1910	vecGrid.SetCellValue(r,c,El)
1911	PE.Destroy()
1912
1913	def ChangeCell(event):
1914	r,c = event.GetRow(),event.GetCol()
1915	if r >= 0 and (0 <= c < 3):
1916	try:
1917	val = float(vecGrid.GetCellValue(r,c))
1918	rbData['rbXYZ'][r][c] = val
1919	except ValueError:
1920	pass
1921
1922	def RowSelect(event):
1923	r,c = event.GetRow(),event.GetCol()
1924	if c < 0: #only row clicks
1925	for vecgrid in resList:
1926	vecgrid.ClearSelection()
1927	vecGrid.SelectRow(r,True)
1928
1929	def OnRefSel(event):
1930
1931	Obj = event.GetEventObject()
1932	iref,res,jref = Indx[Obj.GetId()]
1933	sel = Obj.GetValue()
1934	ind = atNames.index(sel)
1935	if rbData['rbTypes'][ind] == 'H':
1936	G2G.G2MessageBox(G2frame,'You should not select an H-atom for rigid body orientation')
1937	rbData['rbRef'][iref] = ind
1938	FillRefChoice(rbId,rbData)
1939	for i,ref in enumerate(RefObjs[jref]):
1940	ref.SetItems([atNames[j] for j in refChoice[rbId][i]])
1941	ref.SetValue(atNames[rbData['rbRef'][i]])
1942	rbXYZ = rbData['rbXYZ']
1943	if not iref: #origin change
1944	rbXYZ -= rbXYZ[ind]
1945	#TODO - transform all atom XYZ by axis choices
1946	Xxyz = rbXYZ[rbData['rbRef'][1]]
1947	X = Xxyz/np.sqrt(np.sum(Xxyz**2))
1948	Yxyz = rbXYZ[rbData['rbRef'][2]]
1949	Y = Yxyz/np.sqrt(np.sum(Yxyz**2))
1950	Mat = G2mth.getRBTransMat(X,Y)
1951	rbXYZ = np.inner(Mat,rbXYZ).T
1952	rbData['rbXYZ'] = rbXYZ
1953	res.ClearSelection()
1954	resTable = res.GetTable()
1955	for r in range(res.GetNumberRows()):
1956	row = resTable.GetRowValues(r)
1957	row[2:4] = rbXYZ[r]
1958	resTable.SetRowValues(r,row)
1959	res.ForceRefresh()
1960	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
1961
1962	Types = 2[wg.GRID_VALUE_STRING,]+3[wg.GRID_VALUE_FLOAT+':10,5',]
1963	colLabels = ['Name','Type','Cart x','Cart y','Cart z']
1964	table = []
1965	rowLabels = []
1966	for ivec,xyz in enumerate(rbData['rbXYZ']):
1967	table.append([rbData['atNames'][ivec],]+[rbData['rbTypes'][ivec],]+list(xyz))
1968	rowLabels.append(str(ivec))
1969	vecTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
1970	vecGrid = G2G.GSGrid(ResidueRBDisplay)
1971	Indx[vecGrid.GetId()] = rbId
1972	resList.append(vecGrid)
1973	vecGrid.SetTable(vecTable, True)
1974	if 'phoenix' in wx.version():
1975	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGED, ChangeCell)
1976	else:
1977	vecGrid.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeCell)
1978	vecGrid.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, TypeSelect)
1979	vecGrid.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
1980	attr = wx.grid.GridCellAttr()
1981	attr.SetEditor(G2G.GridFractionEditor(vecGrid))
1982	for c in range(3):
1983	vecGrid.SetColAttr(c, attr)
1984	for row in range(vecTable.GetNumberRows()):
1985	for col in range(5):
1986	vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
1987	# vecGrid.SetScrollRate(0,0)
1988	vecGrid.AutoSizeColumns(False)
1989	vecSizer = wx.BoxSizer()
1990	vecSizer.Add(vecGrid)
1991
1992	refAtmSizer = wx.BoxSizer(wx.HORIZONTAL)
1993	atNames = rbData['atNames']
1994	rbRef = rbData['rbRef']
1995	if rbData['rbRef'][3] or rbData['useCount']:
1996	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
1997	'Orientation reference non-H atoms A-B-C: %s, %s, %s'%(atNames[rbRef[0]], \
1998	atNames[rbRef[1]],atNames[rbRef[2]])),0)
1999	else:
2000	refAtmSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2001	'Orientation reference non-H atoms A-B-C: '),0,wx.ALIGN_CENTER_VERTICAL)
2002	refObj = [0,0,0]
2003	for i in range(3):
2004	choices = [atNames[j] for j in refChoice[rbId][i]]
2005	refSel = wx.ComboBox(ResidueRBDisplay,-1,value='',
2006	choices=choices,style=wx.CB_READONLY\|wx.CB_DROPDOWN)
2007	refSel.SetValue(atNames[rbRef[i]])
2008	refSel.Bind(wx.EVT_COMBOBOX, OnRefSel)
2009	Indx[refSel.GetId()] = [i,vecGrid,len(RefObjs)]
2010	refObj[i] = refSel
2011	refAtmSizer.Add(refSel,0,wx.ALIGN_CENTER_VERTICAL)
2012	RefObjs.append(refObj)
2013
2014	mainSizer = wx.BoxSizer(wx.VERTICAL)
2015	mainSizer.Add(refAtmSizer)
2016	mainSizer.Add(vecSizer)
2017	return mainSizer
2018
2019	def SeqSizer(angSlide,rbId,iSeq,Seq,atNames):
2020
2021	def ChangeAngle(event):
2022	event.Skip()
2023	Obj = event.GetEventObject()
2024	rbId,Seq = Indx[Obj.GetId()][:2]
2025	val = Seq[2]
2026	try:
2027	val = float(Obj.GetValue())
2028	Seq[2] = val
2029	except ValueError:
2030	pass
2031	Obj.SetValue('%8.2f'%(val))
2032	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,data['Residue'][rbId],plotDefaults)
2033
2034	def OnRadBtn(event):
2035	Obj = event.GetEventObject()
2036	Seq,iSeq,angId = Indx[Obj.GetId()]
2037	data['Residue'][rbId]['SelSeq'] = [iSeq,angId]
2038	angSlide.SetValue(int(100*Seq[2]))
2039
2040	def OnDelBtn(event):
2041	Obj = event.GetEventObject()
2042	rbId,Seq = Indx[Obj.GetId()]
2043	data['Residue'][rbId]['rbSeq'].remove(Seq)
2044	wx.CallAfter(UpdateResidueRB)
2045
2046	seqSizer = wx.FlexGridSizer(0,5,2,2)
2047	seqSizer.AddGrowableCol(3,0)
2048	iBeg,iFin,angle,iMove = Seq
2049	ang = wx.TextCtrl(ResidueRBDisplay,-1,'%8.2f'%(angle),size=(50,20))
2050	if not iSeq:
2051	radBt = wx.RadioButton(ResidueRBDisplay,-1,'',style=wx.RB_GROUP)
2052	data['Residue'][rbId]['SelSeq'] = [iSeq,ang.GetId()]
2053	else:
2054	radBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2055	radBt.Bind(wx.EVT_RADIOBUTTON,OnRadBtn)
2056	seqSizer.Add(radBt)
2057	delBt = wx.RadioButton(ResidueRBDisplay,-1,'')
2058	delBt.Bind(wx.EVT_RADIOBUTTON,OnDelBtn)
2059	seqSizer.Add(delBt)
2060	bond = wx.TextCtrl(ResidueRBDisplay,-1,'%s %s'%(atNames[iBeg],atNames[iFin]),size=(50,20))
2061	seqSizer.Add(bond,0,wx.ALIGN_CENTER_VERTICAL)
2062	Indx[radBt.GetId()] = [Seq,iSeq,ang.GetId()]
2063	Indx[delBt.GetId()] = [rbId,Seq]
2064	Indx[ang.GetId()] = [rbId,Seq,ang]
2065	ang.Bind(wx.EVT_TEXT_ENTER,ChangeAngle)
2066	ang.Bind(wx.EVT_KILL_FOCUS,ChangeAngle)
2067	seqSizer.Add(ang,0,wx.ALIGN_CENTER_VERTICAL)
2068	atms = ''
2069	for i in iMove:
2070	atms += ' %s,'%(atNames[i])
2071	moves = wx.TextCtrl(ResidueRBDisplay,-1,atms[:-1],size=(200,20))
2072	seqSizer.Add(moves,1,wx.ALIGN_CENTER_VERTICAL\|wx.EXPAND\|wx.RIGHT)
2073	return seqSizer
2074
2075	def SlideSizer():
2076
2077	def OnSlider(event):
2078	Obj = event.GetEventObject()
2079	rbData = Indx[Obj.GetId()]
2080	iSeq,angId = rbData['SelSeq']
2081	val = float(Obj.GetValue())/100.
2082	rbData['rbSeq'][iSeq][2] = val
2083	Indx[angId][2].SetValue('%8.2f'%(val))
2084	G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
2085
2086	slideSizer = wx.BoxSizer(wx.HORIZONTAL)
2087	slideSizer.Add(wx.StaticText(ResidueRBDisplay,-1,'Selected torsion angle:'),0)
2088	iSeq,angId = rbData['SelSeq']
2089	angSlide = wx.Slider(ResidueRBDisplay,-1,
2090	int(100*rbData['rbSeq'][iSeq][2]),0,36000,size=(200,20),
2091	style=wx.SL_HORIZONTAL)
2092	angSlide.Bind(wx.EVT_SLIDER, OnSlider)
2093	Indx[angSlide.GetId()] = rbData
2094	slideSizer.Add(angSlide,0)
2095	return slideSizer,angSlide
2096
2097	def FillRefChoice(rbId,rbData):
2098	choiceIds = [i for i in range(len(rbData['atNames']))]
2099	for seq in rbData['rbSeq']:
2100	for i in seq[3]:
2101	try:
2102	choiceIds.remove(i)
2103	except ValueError:
2104	pass
2105	rbRef = rbData['rbRef']
2106	for i in range(3):
2107	try:
2108	choiceIds.remove(rbRef[i])
2109	except ValueError:
2110	pass
2111	refChoice[rbId] = [choiceIds[:],choiceIds[:],choiceIds[:]]
2112	for i in range(3):
2113	refChoice[rbId][i].append(rbRef[i])
2114	refChoice[rbId][i].sort()
2115
2116	ResidueRBDisplay.DestroyChildren()
2117	ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
2118	for rbId in data['RBIds']['Residue']:
2119	rbData = data['Residue'][rbId]
2120	if len(rbData['rbXYZ']) < 3: #patch - skip around bad RBs with too few atoms
2121	continue
2122	FillRefChoice(rbId,rbData)
2123	ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
2124	ResidueRBSizer.Add(rbResidues(rbId,rbData),0)
2125	ResidueRBSizer.Add((5,5),0)
2126	if rbData['rbSeq']:
2127	slideSizer,angSlide = SlideSizer()
2128	if len(rbData['rbSeq']):
2129	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,
2130	'Sel Del Bond Angle Riding atoms'),
2131	0,wx.ALIGN_CENTER_VERTICAL)
2132	for iSeq,Seq in enumerate(rbData['rbSeq']):
2133	ResidueRBSizer.Add(SeqSizer(angSlide,rbId,iSeq,Seq,rbData['atNames']))
2134	if rbData['rbSeq']:
2135	ResidueRBSizer.Add(slideSizer,)
2136	ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,70*'-'))
2137
2138	ResidueRBSizer.Add((5,25),)
2139	ResidueRBSizer.Layout()
2140	ResidueRBDisplay.SetSizer(ResidueRBSizer,True)
2141	Size = ResidueRBSizer.GetMinSize()
2142	Size[0] += 40
2143	Size[1] = max(Size[1],450) + 20
2144	ResidueRBDisplay.SetSize(Size)
2145	ResidueRB.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
2146
2147	def SetStatusLine(text):
2148	G2frame.GetStatusBar().SetStatusText(text,1)
2149
2150	G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RigidBodyMenu)
2151	G2frame.SetTitle('Rigid bodies')
2152	SetStatusLine('')
2153	UpdateVectorRB()
2154	G2frame.rbBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)
2155	wx.CallAfter(OnPageChanged,None)

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

Download in other formats: