AbstractFitEngine.py @ 870f131

ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalccostrafo411magnetic_scattrelease-4.1.1release-4.1.2release-4.2.2release_4.0.1ticket-1009ticket-1094-headlessticket-1242-2d-resolutionticket-1243ticket-1249ticket885unittest-saveload

Last change on this file since 870f131 was a96d246, checked in by Gervaise Alina <gervyh@…>, 15 years ago
change orientation of eval.dist result
Property mode set to `100644`
File size: 21.3 KB

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1	import logging, sys
2	import park,numpy,math, copy
3
4	class SansParameter(park.Parameter):
5	"""
6	SANS model parameters for use in the PARK fitting service.
7	The parameter attribute value is redirected to the underlying
8	parameter value in the SANS model.
9	"""
10	def __init__(self, name, model):
11	"""
12	@param name: the name of the model parameter
13	@param model: the sans model to wrap as a park model
14	"""
15	self._model, self._name = model,name
16	#set the value for the parameter of the given name
17	self.set(model.getParam(name))
18
19	def _getvalue(self):
20	"""
21	override the _getvalue of park parameter
22	@return value the parameter associates with self.name
23	"""
24	return self._model.getParam(self.name)
25
26	def _setvalue(self,value):
27	"""
28	override the _setvalue pf park parameter
29	@param value: the value to set on a given parameter
30	"""
31	self._model.setParam(self.name, value)
32
33	value = property(_getvalue,_setvalue)
34
35	def _getrange(self):
36	"""
37	Override _getrange of park parameter
38	return the range of parameter
39	"""
40	if not self.name in self._model.getDispParamList():
41	lo,hi = self._model.details[self.name][1:]
42	if lo is None: lo = -numpy.inf
43	if hi is None: hi = numpy.inf
44	else:
45	lo= -numpy.inf
46	hi= numpy.inf
47	if lo >= hi:
48	raise ValueError,"wrong fit range for parameters"
49
50	return lo,hi
51
52	def _setrange(self,r):
53	"""
54	override _setrange of park parameter
55	@param r: the value of the range to set
56	"""
57	self._model.details[self.name][1:] = r
58	range = property(_getrange,_setrange)
59
60	class Model(park.Model):
61	"""
62	PARK wrapper for SANS models.
63	"""
64	def __init__(self, sans_model, **kw):
65	"""
66	@param sans_model: the sans model to wrap using park interface
67	"""
68	park.Model.__init__(self, **kw)
69	self.model = sans_model
70	self.name = sans_model.name
71	#list of parameters names
72	self.sansp = sans_model.getParamList()
73	#list of park parameter
74	self.parkp = [SansParameter(p,sans_model) for p in self.sansp]
75	#list of parameterset
76	self.parameterset = park.ParameterSet(sans_model.name,pars=self.parkp)
77	self.pars=[]
78
79
80	def getParams(self,fitparams):
81	"""
82	return a list of value of paramter to fit
83	@param fitparams: list of paramaters name to fit
84	"""
85	list=[]
86	self.pars=[]
87	self.pars=fitparams
88	for item in fitparams:
89	for element in self.parkp:
90	if element.name ==str(item):
91	list.append(element.value)
92	return list
93
94
95	def setParams(self,paramlist, params):
96	"""
97	Set value for parameters to fit
98	@param params: list of value for parameters to fit
99	"""
100	try:
101	for i in range(len(self.parkp)):
102	for j in range(len(paramlist)):
103	if self.parkp[i].name==paramlist[j]:
104	self.parkp[i].value = params[j]
105	self.model.setParam(self.parkp[i].name,params[j])
106	except:
107	raise
108
109	def eval(self,x):
110	"""
111	override eval method of park model.
112	@param x: the x value used to compute a function
113	"""
114	try:
115	return self.model.evalDistribution(x)
116	except:
117	raise
118
119
120	class FitData1D(object):
121	""" Wrapper class for SANS data """
122	def __init__(self,sans_data1d, smearer=None):
123	"""
124	Data can be initital with a data (sans plottable)
125	or with vectors.
126
127	self.smearer is an object of class QSmearer or SlitSmearer
128	that will smear the theory data (slit smearing or resolution
129	smearing) when set.
130
131	The proper way to set the smearing object would be to
132	do the following:
133
134	from DataLoader.qsmearing import smear_selection
135	fitdata1d = FitData1D(some_data)
136	fitdata1d.smearer = smear_selection(some_data)
137
138	Note that some_data _HAS_ to be of class DataLoader.data_info.Data1D
139
140	Setting it back to None will turn smearing off.
141
142	"""
143
144	self.smearer = smearer
145
146	# Initialize from Data1D object
147	self.data=sans_data1d
148	self.x= numpy.array(sans_data1d.x)
149	self.y= numpy.array(sans_data1d.y)
150	self.dx= sans_data1d.dx
151	if sans_data1d.dy ==None or sans_data1d.dy==[]:
152	self.dy= numpy.zeros(len(y))
153	else:
154	self.dy= numpy.asarray(sans_data1d.dy)
155
156	# For fitting purposes, replace zero errors by 1
157	#TODO: check validity for the rare case where only
158	# a few points have zero errors
159	self.dy[self.dy==0]=1
160
161	## Min Q-value
162	#Skip the Q=0 point, especially when y(q=0)=None at x[0].
163	if min (self.data.x) ==0.0 and self.data.x[0]==0 and not numpy.isfinite(self.data.y[0]):
164	self.qmin = min(self.data.x[self.data.x!=0])
165	else:
166	self.qmin= min (self.data.x)
167	## Max Q-value
168	self.qmax= max (self.data.x)
169
170	# Range used for input to smearing
171	self._qmin_unsmeared = self.qmin
172	self._qmax_unsmeared = self.qmax
173	# Identify the bin range for the unsmeared and smeared spaces
174	self.idx = (self.x>=self.qmin) & (self.x <= self.qmax)
175	self.idx_unsmeared = (self.x>=self._qmin_unsmeared) & (self.x <= self._qmax_unsmeared)
176
177
178
179	def setFitRange(self,qmin=None,qmax=None):
180	""" to set the fit range"""
181	# Skip Q=0 point, (especially for y(q=0)=None at x[0]).
182	#ToDo: Fix this.
183	if qmin==0.0 and not numpy.isfinite(self.data.y[qmin]):
184	self.qmin = min(self.data.x[self.data.x!=0])
185	elif qmin!=None:
186	self.qmin = qmin
187
188	if qmax !=None:
189	self.qmax = qmax
190
191	# Range used for input to smearing
192	self._qmin_unsmeared = self.qmin
193	self._qmax_unsmeared = self.qmax
194
195	# Determine the range needed in unsmeared-Q to cover
196	# the smeared Q range
197	#TODO: use the smearing matrix to determine which
198	# bin range to use
199	if self.smearer.__class__.__name__ == 'SlitSmearer':
200	self._qmin_unsmeared = min(self.data.x)
201	self._qmax_unsmeared = max(self.data.x)
202	elif self.smearer.__class__.__name__ == 'QSmearer':
203	# Take 3 sigmas as the offset between smeared and unsmeared space
204	try:
205	offset = 3.0*max(self.smearer.width)
206	self._qmin_unsmeared = max([min(self.data.x), self.qmin-offset])
207	self._qmax_unsmeared = min([max(self.data.x), self.qmax+offset])
208	except:
209	logging.error("FitData1D.setFitRange: %s" % sys.exc_value)
210	# Identify the bin range for the unsmeared and smeared spaces
211	self.idx = (self.x>=self.qmin) & (self.x <= self.qmax)
212	self.idx_unsmeared = (self.x>=self._qmin_unsmeared) & (self.x <= self._qmax_unsmeared)
213
214
215	def getFitRange(self):
216	"""
217	@return the range of data.x to fit
218	"""
219	return self.qmin, self.qmax
220
221	def residuals(self, fn):
222	"""
223	Compute residuals.
224
225	If self.smearer has been set, use if to smear
226	the data before computing chi squared.
227
228	@param fn: function that return model value
229	@return residuals
230	"""
231	# Compute theory data f(x)
232	fx= numpy.zeros(len(self.x))
233	_first_bin = None
234	_last_bin = None
235
236	fx[self.idx_unsmeared] = fn(self.x[self.idx_unsmeared])
237
238
239	for i_x in range(len(self.x)):
240	if self.idx_unsmeared[i_x]==True:
241	# Identify first and last bin
242	#TODO: refactor this to pass q-values to the smearer
243	# and let it figure out which bin range to use
244	if _first_bin is None:
245	_first_bin = i_x
246	else:
247	_last_bin = i_x
248
249	## Smear theory data
250	if self.smearer is not None:
251	fx = self.smearer(fx, _first_bin, _last_bin)
252
253	## Sanity check
254	if numpy.size(self.dy)!= numpy.size(fx):
255	raise RuntimeError, "FitData1D: invalid error array %d <> %d" % (numpy.shape(self.dy),
256	numpy.size(fx))
257
258	return (self.y[self.idx]-fx[self.idx])/self.dy[self.idx]
259
260
261
262	def residuals_deriv(self, model, pars=[]):
263	"""
264	@return residuals derivatives .
265	@note: in this case just return empty array
266	"""
267	return []
268
269
270	class FitData2D(object):
271	""" Wrapper class for SANS data """
272	def __init__(self,sans_data2d):
273	"""
274	Data can be initital with a data (sans plottable)
275	or with vectors.
276	"""
277	self.data=sans_data2d
278	self.image = sans_data2d.data
279	self.err_image = sans_data2d.err_data
280	self.x_bins_array= numpy.reshape(sans_data2d.x_bins,
281	[len(sans_data2d.x_bins),1])
282	self.y_bins_array = numpy.reshape(sans_data2d.y_bins,
283	[1,len(sans_data2d.y_bins)])
284
285	x = max(self.data.xmin, self.data.xmax)
286	y = max(self.data.ymin, self.data.ymax)
287
288	## fitting range
289	self.qmin = 1e-16
290	self.qmax = math.sqrt(xx +yy)
291	## new error image for fitting purpose
292	if self.err_image== None or self.err_image ==[]:
293	self.res_err_image= numpy.zeros(len(self.y_bins),len(self.x_bins))
294	else:
295	self.res_err_image = copy.deepcopy(self.err_image)
296	self.res_err_image[self.err_image==0]=1
297
298	self.radius= numpy.sqrt(self.x_bins_array2 + self.y_bins_array2)
299	self.index_model = (self.qmin <= self.radius)&(self.radius<= self.qmax)
300
301
302	def setFitRange(self,qmin=None,qmax=None):
303	""" to set the fit range"""
304	if qmin==0.0:
305	self.qmin = 1e-16
306	elif qmin!=None:
307	self.qmin = qmin
308	if qmax!=None:
309	self.qmax= qmax
310
311
312	def getFitRange(self):
313	"""
314	@return the range of data.x to fit
315	"""
316	return self.qmin, self.qmax
317
318	def residuals(self, fn):
319
320	res=self.index_model*(self.image - fn([self.x_bins_array,
321	self.y_bins_array]))/self.res_err_image
322	return res.ravel()
323
324
325	def residuals_deriv(self, model, pars=[]):
326	"""
327	@return residuals derivatives .
328	@note: in this case just return empty array
329	"""
330	return []
331
332	class FitAbort(Exception):
333	"""
334	Exception raise to stop the fit
335	"""
336	print"Creating fit abort Exception"
337
338
339	class SansAssembly:
340	"""
341	Sans Assembly class a class wrapper to be call in optimizer.leastsq method
342	"""
343	def __init__(self,paramlist,Model=None , Data=None, curr_thread= None):
344	"""
345	@param Model: the model wrapper fro sans -model
346	@param Data: the data wrapper for sans data
347	"""
348	self.model = Model
349	self.data = Data
350	self.paramlist=paramlist
351	self.curr_thread= curr_thread
352	self.res=[]
353	self.func_name="Functor"
354	def chisq(self, params):
355	"""
356	Calculates chi^2
357	@param params: list of parameter values
358	@return: chi^2
359	"""
360	sum = 0
361	for item in self.res:
362	sum += item*item
363	if len(self.res)==0:
364	return None
365	return sum/ len(self.res)
366
367	def __call__(self,params):
368	"""
369	Compute residuals
370	@param params: value of parameters to fit
371	"""
372	#import thread
373	self.model.setParams(self.paramlist,params)
374	self.res= self.data.residuals(self.model.eval)
375	#if self.curr_thread != None :
376	# try:
377	# self.curr_thread.isquit()
378	# except:
379	# raise FitAbort,"stop leastsqr optimizer"
380	return self.res
381
382	class FitEngine:
383	def __init__(self):
384	"""
385	Base class for scipy and park fit engine
386	"""
387	#List of parameter names to fit
388	self.paramList=[]
389	#Dictionnary of fitArrange element (fit problems)
390	self.fitArrangeDict={}
391
392	def _concatenateData(self, listdata=[]):
393	"""
394	_concatenateData method concatenates each fields of all data contains ins listdata.
395	@param listdata: list of data
396	@return Data: Data is wrapper class for sans plottable. it is created with all parameters
397	of data concatenanted
398	@raise: if listdata is empty will return None
399	@raise: if data in listdata don't contain dy field ,will create an error
400	during fitting
401	"""
402	#TODO: we have to refactor the way we handle data.
403	# We should move away from plottables and move towards the Data1D objects
404	# defined in DataLoader. Data1D allows data manipulations, which should be
405	# used to concatenate.
406	# In the meantime we should switch off the concatenation.
407	#if len(listdata)>1:
408	# raise RuntimeError, "FitEngine._concatenateData: Multiple data files is not currently supported"
409	#return listdata[0]
410
411	if listdata==[]:
412	raise ValueError, " data list missing"
413	else:
414	xtemp=[]
415	ytemp=[]
416	dytemp=[]
417	self.mini=None
418	self.maxi=None
419
420	for item in listdata:
421	data=item.data
422	mini,maxi=data.getFitRange()
423	if self.mini==None and self.maxi==None:
424	self.mini=mini
425	self.maxi=maxi
426	else:
427	if mini < self.mini:
428	self.mini=mini
429	if self.maxi < maxi:
430	self.maxi=maxi
431
432
433	for i in range(len(data.x)):
434	xtemp.append(data.x[i])
435	ytemp.append(data.y[i])
436	if data.dy is not None and len(data.dy)==len(data.y):
437	dytemp.append(data.dy[i])
438	else:
439	raise RuntimeError, "Fit._concatenateData: y-errors missing"
440	data= Data(x=xtemp,y=ytemp,dy=dytemp)
441	data.setFitRange(self.mini, self.maxi)
442	return data
443
444
445	def set_model(self,model,Uid,pars=[]):
446	"""
447	set a model on a given uid in the fit engine.
448	@param model: the model to fit
449	@param Uid :is the key of the fitArrange dictionnary where model is saved as a value
450	@param pars: the list of parameters to fit
451	@note : pars must contains only name of existing model's paramaters
452	"""
453	if len(pars) >0:
454	if model==None:
455	raise ValueError, "AbstractFitEngine: Specify parameters to fit"
456	else:
457	temp=[]
458	for item in pars:
459	if item in model.model.getParamList():
460	temp.append(item)
461	self.paramList.append(item)
462	else:
463	raise ValueError,"wrong paramter %s used to set model %s. Choose\
464	parameter name within %s"%(item, model.model.name,str(model.model.getParamList()))
465	return
466	#A fitArrange is already created but contains dList only at Uid
467	if self.fitArrangeDict.has_key(Uid):
468	self.fitArrangeDict[Uid].set_model(model)
469	self.fitArrangeDict[Uid].pars= pars
470	else:
471	#no fitArrange object has been create with this Uid
472	fitproblem = FitArrange()
473	fitproblem.set_model(model)
474	fitproblem.pars= pars
475	self.fitArrangeDict[Uid] = fitproblem
476
477	else:
478	raise ValueError, "park_integration:missing parameters"
479
480	def set_data(self,data,Uid,smearer=None,qmin=None,qmax=None):
481	""" Receives plottable, creates a list of data to fit,set data
482	in a FitArrange object and adds that object in a dictionary
483	with key Uid.
484	@param data: data added
485	@param Uid: unique key corresponding to a fitArrange object with data
486	"""
487	if data.__class__.__name__=='Data2D':
488	fitdata=FitData2D(data)
489	else:
490	fitdata=FitData1D(data, smearer)
491
492	fitdata.setFitRange(qmin=qmin,qmax=qmax)
493	#A fitArrange is already created but contains model only at Uid
494	if self.fitArrangeDict.has_key(Uid):
495	self.fitArrangeDict[Uid].add_data(fitdata)
496	else:
497	#no fitArrange object has been create with this Uid
498	fitproblem= FitArrange()
499	fitproblem.add_data(fitdata)
500	self.fitArrangeDict[Uid]=fitproblem
501
502	def get_model(self,Uid):
503	"""
504	@param Uid: Uid is key in the dictionary containing the model to return
505	@return a model at this uid or None if no FitArrange element was created
506	with this Uid
507	"""
508	if self.fitArrangeDict.has_key(Uid):
509	return self.fitArrangeDict[Uid].get_model()
510	else:
511	return None
512
513	def remove_Fit_Problem(self,Uid):
514	"""remove fitarrange in Uid"""
515	if self.fitArrangeDict.has_key(Uid):
516	del self.fitArrangeDict[Uid]
517
518	def select_problem_for_fit(self,Uid,value):
519	"""
520	select a couple of model and data at the Uid position in dictionary
521	and set in self.selected value to value
522	@param value: the value to allow fitting. can only have the value one or zero
523	"""
524	if self.fitArrangeDict.has_key(Uid):
525	self.fitArrangeDict[Uid].set_to_fit( value)
526
527
528	def get_problem_to_fit(self,Uid):
529	"""
530	return the self.selected value of the fit problem of Uid
531	@param Uid: the Uid of the problem
532	"""
533	if self.fitArrangeDict.has_key(Uid):
534	self.fitArrangeDict[Uid].get_to_fit()
535
536	class FitArrange:
537	def __init__(self):
538	"""
539	Class FitArrange contains a set of data for a given model
540	to perform the Fit.FitArrange must contain exactly one model
541	and at least one data for the fit to be performed.
542	model: the model selected by the user
543	Ldata: a list of data what the user wants to fit
544
545	"""
546	self.model = None
547	self.dList =[]
548	self.pars=[]
549	#self.selected is zero when this fit problem is not schedule to fit
550	#self.selected is 1 when schedule to fit
551	self.selected = 0
552
553	def set_model(self,model):
554	"""
555	set_model save a copy of the model
556	@param model: the model being set
557	"""
558	self.model = model
559
560	def add_data(self,data):
561	"""
562	add_data fill a self.dList with data to fit
563	@param data: Data to add in the list
564	"""
565	if not data in self.dList:
566	self.dList.append(data)
567
568	def get_model(self):
569	""" @return: saved model """
570	return self.model
571
572	def get_data(self):
573	""" @return: list of data dList"""
574	#return self.dList
575	return self.dList[0]
576
577	def remove_data(self,data):
578	"""
579	Remove one element from the list
580	@param data: Data to remove from dList
581	"""
582	if data in self.dList:
583	self.dList.remove(data)
584	def set_to_fit (self, value=0):
585	"""
586	set self.selected to 0 or 1 for other values raise an exception
587	@param value: integer between 0 or 1
588	"""
589	self.selected= value
590
591	def get_to_fit(self):
592	"""
593	@return self.selected value
594	"""
595	return self.selected

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source: sasview/park_integration/AbstractFitEngine.py @ 870f131

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