1 | import copy |
---|
2 | |
---|
3 | from PyQt5 import QtCore |
---|
4 | from PyQt5 import QtGui |
---|
5 | |
---|
6 | import numpy |
---|
7 | |
---|
8 | from sas.qtgui.Plotting.PlotterData import Data1D |
---|
9 | from sas.qtgui.Plotting.PlotterData import Data2D |
---|
10 | |
---|
11 | from sas.qtgui.Perspectives.Fitting.AssociatedComboBox import AssociatedComboBox |
---|
12 | |
---|
13 | model_header_captions = ['Parameter', 'Value', 'Min', 'Max', 'Units'] |
---|
14 | |
---|
15 | model_header_tooltips = ['Select parameter for fitting', |
---|
16 | 'Enter parameter value', |
---|
17 | 'Enter minimum value for parameter', |
---|
18 | 'Enter maximum value for parameter', |
---|
19 | 'Unit of the parameter'] |
---|
20 | |
---|
21 | poly_header_captions = ['Parameter', 'PD[ratio]', 'Min', 'Max', 'Npts', 'Nsigs', |
---|
22 | 'Function', 'Filename'] |
---|
23 | |
---|
24 | poly_header_tooltips = ['Select parameter for fitting', |
---|
25 | 'Enter polydispersity ratio (Std deviation/mean).\n'+ |
---|
26 | 'For angles this can be either std deviation or half width (for uniform distributions) in degrees', |
---|
27 | 'Enter minimum value for parameter', |
---|
28 | 'Enter maximum value for parameter', |
---|
29 | 'Enter number of points for parameter', |
---|
30 | 'Enter number of sigmas parameter', |
---|
31 | 'Select distribution function', |
---|
32 | 'Select filename with user-definable distribution'] |
---|
33 | |
---|
34 | error_tooltip = 'Error value for fitted parameter' |
---|
35 | header_error_caption = 'Error' |
---|
36 | |
---|
37 | def replaceShellName(param_name, value): |
---|
38 | """ |
---|
39 | Updates parameter name from <param_name>[n_shell] to <param_name>value |
---|
40 | """ |
---|
41 | assert '[' in param_name |
---|
42 | return param_name[:param_name.index('[')]+str(value) |
---|
43 | |
---|
44 | def getIterParams(model): |
---|
45 | """ |
---|
46 | Returns a list of all multi-shell parameters in 'model' |
---|
47 | """ |
---|
48 | return list([par for par in model.iq_parameters if "[" in par.name]) |
---|
49 | |
---|
50 | def getMultiplicity(model): |
---|
51 | """ |
---|
52 | Finds out if 'model' has multishell parameters. |
---|
53 | If so, returns the name of the counter parameter and the number of shells |
---|
54 | """ |
---|
55 | iter_params = getIterParams(model) |
---|
56 | param_name = "" |
---|
57 | param_length = 0 |
---|
58 | if iter_params: |
---|
59 | param_length = iter_params[0].length |
---|
60 | param_name = iter_params[0].length_control |
---|
61 | if param_name is None and '[' in iter_params[0].name: |
---|
62 | param_name = iter_params[0].name[:iter_params[0].name.index('[')] |
---|
63 | return (param_name, param_length) |
---|
64 | |
---|
65 | def createFixedChoiceComboBox(param, item_row): |
---|
66 | """ |
---|
67 | Determines whether param is a fixed-choice parameter, modifies items in item_row appropriately and returns a combo |
---|
68 | box containing the fixed choices. Returns None if param is not fixed-choice. |
---|
69 | |
---|
70 | item_row is a list of QStandardItem objects for insertion into the parameter table. |
---|
71 | """ |
---|
72 | |
---|
73 | # Determine whether this is a fixed-choice parameter. There are lots of conditionals, simply because the |
---|
74 | # implementation is not yet concrete; there are several possible indicators that the parameter is fixed-choice. |
---|
75 | # TODO: (when the sasmodels implementation is concrete, clean this up) |
---|
76 | choices = None |
---|
77 | if isinstance(param.choices, (list, tuple)) and len(param.choices) > 0: |
---|
78 | # The choices property is concrete in sasmodels, probably will use this |
---|
79 | choices = param.choices |
---|
80 | elif isinstance(param.units, (list, tuple)): |
---|
81 | choices = [str(x) for x in param.units] |
---|
82 | |
---|
83 | cbox = None |
---|
84 | if choices is not None: |
---|
85 | # Use combo box for input, if it is fixed-choice |
---|
86 | cbox = AssociatedComboBox(item_row[1], idx_as_value=True) |
---|
87 | cbox.addItems(choices) |
---|
88 | item_row[2].setEditable(False) |
---|
89 | item_row[3].setEditable(False) |
---|
90 | |
---|
91 | return cbox |
---|
92 | |
---|
93 | def addParametersToModel(parameters, kernel_module, is2D, model=None, view=None): |
---|
94 | """ |
---|
95 | Update local ModelModel with sasmodel parameters. |
---|
96 | Actually appends to model, if model and view params are not None. |
---|
97 | Always returns list of lists of QStandardItems. |
---|
98 | """ |
---|
99 | multishell_parameters = getIterParams(parameters) |
---|
100 | multishell_param_name, _ = getMultiplicity(parameters) |
---|
101 | |
---|
102 | if is2D: |
---|
103 | params = [p for p in parameters.kernel_parameters if p.type != 'magnetic'] |
---|
104 | else: |
---|
105 | params = parameters.iq_parameters |
---|
106 | |
---|
107 | rows = [] |
---|
108 | for param in params: |
---|
109 | # don't include shell parameters |
---|
110 | if param.name == multishell_param_name: |
---|
111 | continue |
---|
112 | |
---|
113 | # Modify parameter name from <param>[n] to <param>1 |
---|
114 | item_name = param.name |
---|
115 | if param in multishell_parameters: |
---|
116 | continue |
---|
117 | |
---|
118 | item1 = QtGui.QStandardItem(item_name) |
---|
119 | item1.setCheckable(True) |
---|
120 | item1.setEditable(False) |
---|
121 | |
---|
122 | # check for polydisp params |
---|
123 | if param.polydisperse: |
---|
124 | poly_item = QtGui.QStandardItem("Polydispersity") |
---|
125 | poly_item.setEditable(False) |
---|
126 | item1_1 = QtGui.QStandardItem("Distribution") |
---|
127 | item1_1.setEditable(False) |
---|
128 | |
---|
129 | # Find param in volume_params |
---|
130 | poly_pars = copy.deepcopy(parameters.form_volume_parameters) |
---|
131 | if is2D: |
---|
132 | poly_pars += parameters.orientation_parameters |
---|
133 | for p in poly_pars: |
---|
134 | if p.name != param.name: |
---|
135 | continue |
---|
136 | width = kernel_module.getParam(p.name+'.width') |
---|
137 | ptype = kernel_module.getParam(p.name+'.type') |
---|
138 | item1_2 = QtGui.QStandardItem(str(width)) |
---|
139 | item1_2.setEditable(False) |
---|
140 | item1_3 = QtGui.QStandardItem() |
---|
141 | item1_3.setEditable(False) |
---|
142 | item1_4 = QtGui.QStandardItem() |
---|
143 | item1_4.setEditable(False) |
---|
144 | item1_5 = QtGui.QStandardItem(ptype) |
---|
145 | item1_5.setEditable(False) |
---|
146 | poly_item.appendRow([item1_1, item1_2, item1_3, item1_4, item1_5]) |
---|
147 | break |
---|
148 | |
---|
149 | # Add the polydisp item as a child |
---|
150 | item1.appendRow([poly_item]) |
---|
151 | |
---|
152 | # Param values |
---|
153 | item2 = QtGui.QStandardItem(str(param.default)) |
---|
154 | item3 = QtGui.QStandardItem(str(param.limits[0])) |
---|
155 | item4 = QtGui.QStandardItem(str(param.limits[1])) |
---|
156 | item5 = QtGui.QStandardItem(str(param.units)) |
---|
157 | item5.setEditable(False) |
---|
158 | |
---|
159 | # Check if fixed-choice (returns combobox, if so, also makes some items uneditable) |
---|
160 | row = [item1, item2, item3, item4, item5] |
---|
161 | cbox = createFixedChoiceComboBox(param, row) |
---|
162 | |
---|
163 | # Append to the model and use the combobox, if required |
---|
164 | if None not in (model, view): |
---|
165 | model.appendRow(row) |
---|
166 | if cbox: |
---|
167 | view.setIndexWidget(item2.index(), cbox) |
---|
168 | rows.append(row) |
---|
169 | |
---|
170 | return rows |
---|
171 | |
---|
172 | def addSimpleParametersToModel(parameters, is2D, parameters_original=None, model=None, view=None, row_num=None): |
---|
173 | """ |
---|
174 | Update local ModelModel with sasmodel parameters (non-dispersed, non-magnetic) |
---|
175 | Actually appends to model, if model and view params are not None. |
---|
176 | Always returns list of lists of QStandardItems. |
---|
177 | |
---|
178 | parameters_original: list of parameters before any tagging on their IDs, e.g. for product model (so that those are |
---|
179 | the display names; see below) |
---|
180 | """ |
---|
181 | if is2D: |
---|
182 | params = [p for p in parameters.kernel_parameters if p.type != 'magnetic'] |
---|
183 | else: |
---|
184 | params = parameters.iq_parameters |
---|
185 | |
---|
186 | if parameters_original: |
---|
187 | # 'parameters_original' contains the parameters as they are to be DISPLAYED, while 'parameters' |
---|
188 | # contains the parameters as they were renamed; this is for handling name collisions in product model. |
---|
189 | # The 'real name' of the parameter will be stored in the item's user data. |
---|
190 | if is2D: |
---|
191 | params_orig = [p for p in parameters_original.kernel_parameters if p.type != 'magnetic'] |
---|
192 | else: |
---|
193 | params_orig = parameters_original.iq_parameters |
---|
194 | else: |
---|
195 | # no difference in names anyway |
---|
196 | params_orig = params |
---|
197 | |
---|
198 | rows = [] |
---|
199 | for param, param_orig in zip(params, params_orig): |
---|
200 | # Create the top level, checkable item |
---|
201 | item_name = param_orig.name |
---|
202 | item1 = QtGui.QStandardItem(item_name) |
---|
203 | item1.setData(param.name, QtCore.Qt.UserRole) |
---|
204 | item1.setCheckable(True) |
---|
205 | item1.setEditable(False) |
---|
206 | |
---|
207 | # Param values |
---|
208 | # TODO: add delegate for validation of cells |
---|
209 | item2 = QtGui.QStandardItem(str(param.default)) |
---|
210 | item3 = QtGui.QStandardItem(str(param.limits[0])) |
---|
211 | item4 = QtGui.QStandardItem(str(param.limits[1])) |
---|
212 | item5 = QtGui.QStandardItem(str(param.units)) |
---|
213 | item5.setEditable(False) |
---|
214 | |
---|
215 | # Check if fixed-choice (returns combobox, if so, also makes some items uneditable) |
---|
216 | row = [item1, item2, item3, item4, item5] |
---|
217 | cbox = createFixedChoiceComboBox(param, row) |
---|
218 | |
---|
219 | # Append to the model and use the combobox, if required |
---|
220 | if None not in (model, view): |
---|
221 | if row_num is None: |
---|
222 | model.appendRow(row) |
---|
223 | else: |
---|
224 | model.insertRow(row_num, row) |
---|
225 | row_num += 1 |
---|
226 | |
---|
227 | if cbox: |
---|
228 | view.setIndexWidget(item2.index(), cbox) |
---|
229 | |
---|
230 | rows.append(row) |
---|
231 | |
---|
232 | return rows |
---|
233 | |
---|
234 | def markParameterDisabled(model, row): |
---|
235 | """Given the QModel row number, format to show it is not available for fitting""" |
---|
236 | |
---|
237 | # If an error column is present, there are a total of 6 columns. |
---|
238 | items = [model.item(row, c) for c in range(6)] |
---|
239 | |
---|
240 | model.blockSignals(True) |
---|
241 | |
---|
242 | for item in items: |
---|
243 | if item is None: |
---|
244 | continue |
---|
245 | item.setEditable(False) |
---|
246 | item.setCheckable(False) |
---|
247 | |
---|
248 | item = items[0] |
---|
249 | |
---|
250 | font = QtGui.QFont() |
---|
251 | font.setItalic(True) |
---|
252 | item.setFont(font) |
---|
253 | item.setForeground(QtGui.QBrush(QtGui.QColor(100, 100, 100))) |
---|
254 | item.setToolTip("This parameter cannot be fitted.") |
---|
255 | |
---|
256 | model.blockSignals(False) |
---|
257 | |
---|
258 | def addCheckedListToModel(model, param_list): |
---|
259 | """ |
---|
260 | Add a QItem to model. Makes the QItem checkable |
---|
261 | """ |
---|
262 | assert isinstance(model, QtGui.QStandardItemModel) |
---|
263 | item_list = [QtGui.QStandardItem(item) for item in param_list] |
---|
264 | item_list[0].setCheckable(True) |
---|
265 | model.appendRow(item_list) |
---|
266 | |
---|
267 | def addHeadingRowToModel(model, name): |
---|
268 | """adds a non-interactive top-level row to the model""" |
---|
269 | header_row = [QtGui.QStandardItem() for i in range(5)] |
---|
270 | header_row[0].setText(name) |
---|
271 | |
---|
272 | font = header_row[0].font() |
---|
273 | font.setBold(True) |
---|
274 | header_row[0].setFont(font) |
---|
275 | |
---|
276 | for item in header_row: |
---|
277 | item.setEditable(False) |
---|
278 | item.setCheckable(False) |
---|
279 | item.setSelectable(False) |
---|
280 | |
---|
281 | model.appendRow(header_row) |
---|
282 | |
---|
283 | def addHeadersToModel(model): |
---|
284 | """ |
---|
285 | Adds predefined headers to the model |
---|
286 | """ |
---|
287 | for i, item in enumerate(model_header_captions): |
---|
288 | model.setHeaderData(i, QtCore.Qt.Horizontal, item) |
---|
289 | |
---|
290 | model.header_tooltips = copy.copy(model_header_tooltips) |
---|
291 | |
---|
292 | def addErrorHeadersToModel(model): |
---|
293 | """ |
---|
294 | Adds predefined headers to the model |
---|
295 | """ |
---|
296 | model_header_error_captions = copy.copy(model_header_captions) |
---|
297 | model_header_error_captions.insert(2, header_error_caption) |
---|
298 | for i, item in enumerate(model_header_error_captions): |
---|
299 | model.setHeaderData(i, QtCore.Qt.Horizontal, item) |
---|
300 | |
---|
301 | model_header_error_tooltips = copy.copy(model_header_tooltips) |
---|
302 | model_header_error_tooltips.insert(2, error_tooltip) |
---|
303 | model.header_tooltips = copy.copy(model_header_error_tooltips) |
---|
304 | |
---|
305 | def addPolyHeadersToModel(model): |
---|
306 | """ |
---|
307 | Adds predefined headers to the model |
---|
308 | """ |
---|
309 | for i, item in enumerate(poly_header_captions): |
---|
310 | model.setHeaderData(i, QtCore.Qt.Horizontal, item) |
---|
311 | |
---|
312 | model.header_tooltips = copy.copy(poly_header_tooltips) |
---|
313 | |
---|
314 | |
---|
315 | def addErrorPolyHeadersToModel(model): |
---|
316 | """ |
---|
317 | Adds predefined headers to the model |
---|
318 | """ |
---|
319 | poly_header_error_captions = copy.copy(poly_header_captions) |
---|
320 | poly_header_error_captions.insert(2, header_error_caption) |
---|
321 | for i, item in enumerate(poly_header_error_captions): |
---|
322 | model.setHeaderData(i, QtCore.Qt.Horizontal, item) |
---|
323 | |
---|
324 | poly_header_error_tooltips = copy.copy(poly_header_tooltips) |
---|
325 | poly_header_error_tooltips.insert(2, error_tooltip) |
---|
326 | model.header_tooltips = copy.copy(poly_header_error_tooltips) |
---|
327 | |
---|
328 | def addShellsToModel(parameters, model, index, row_num=None, view=None): |
---|
329 | """ |
---|
330 | Find out multishell parameters and update the model with the requested number of them. |
---|
331 | Inserts them after the row at row_num, if not None; otherwise, appends to end. |
---|
332 | If view param is not None, supports fixed-choice params. |
---|
333 | Returns a list of lists of QStandardItem objects. |
---|
334 | """ |
---|
335 | multishell_parameters = getIterParams(parameters) |
---|
336 | |
---|
337 | rows = [] |
---|
338 | for i in range(index): |
---|
339 | for par in multishell_parameters: |
---|
340 | # Create the name: <param>[<i>], e.g. "sld1" for parameter "sld[n]" |
---|
341 | param_name = replaceShellName(par.name, i+1) |
---|
342 | item1 = QtGui.QStandardItem(param_name) |
---|
343 | item1.setCheckable(True) |
---|
344 | # check for polydisp params |
---|
345 | if par.polydisperse: |
---|
346 | poly_item = QtGui.QStandardItem("Polydispersity") |
---|
347 | item1_1 = QtGui.QStandardItem("Distribution") |
---|
348 | # Find param in volume_params |
---|
349 | for p in parameters.form_volume_parameters: |
---|
350 | if p.name != par.name: |
---|
351 | continue |
---|
352 | item1_2 = QtGui.QStandardItem(str(p.default)) |
---|
353 | item1_3 = QtGui.QStandardItem(str(p.limits[0])) |
---|
354 | item1_4 = QtGui.QStandardItem(str(p.limits[1])) |
---|
355 | item1_5 = QtGui.QStandardItem(str(p.units)) |
---|
356 | poly_item.appendRow([item1_1, item1_2, item1_3, item1_4, item1_5]) |
---|
357 | break |
---|
358 | item1.appendRow([poly_item]) |
---|
359 | |
---|
360 | item2 = QtGui.QStandardItem(str(par.default)) |
---|
361 | item3 = QtGui.QStandardItem(str(par.limits[0])) |
---|
362 | item4 = QtGui.QStandardItem(str(par.limits[1])) |
---|
363 | item5 = QtGui.QStandardItem(str(par.units)) |
---|
364 | item5.setEditable(False) |
---|
365 | |
---|
366 | # Check if fixed-choice (returns combobox, if so, also makes some items uneditable) |
---|
367 | row = [item1, item2, item3, item4, item5] |
---|
368 | cbox = createFixedChoiceComboBox(par, row) |
---|
369 | |
---|
370 | # Apply combobox if required |
---|
371 | if None not in (view, cbox): |
---|
372 | # set the min/max cell to be empty |
---|
373 | item3.setText("") |
---|
374 | item4.setText("") |
---|
375 | |
---|
376 | # Always add to the model |
---|
377 | if row_num is None: |
---|
378 | model.appendRow(row) |
---|
379 | else: |
---|
380 | model.insertRow(row_num, row) |
---|
381 | row_num += 1 |
---|
382 | |
---|
383 | if cbox is not None: |
---|
384 | view.setIndexWidget(item2.index(), cbox) |
---|
385 | |
---|
386 | rows.append(row) |
---|
387 | |
---|
388 | return rows |
---|
389 | |
---|
390 | def calculateChi2(reference_data, current_data): |
---|
391 | """ |
---|
392 | Calculate Chi2 value between two sets of data |
---|
393 | """ |
---|
394 | if reference_data is None or current_data is None: |
---|
395 | return None |
---|
396 | # WEIGHING INPUT |
---|
397 | #from sas.sasgui.perspectives.fitting.utils import get_weight |
---|
398 | #flag = self.get_weight_flag() |
---|
399 | #weight = get_weight(data=self.data, is2d=self._is_2D(), flag=flag) |
---|
400 | chisqr = None |
---|
401 | if reference_data is None: |
---|
402 | return chisqr |
---|
403 | |
---|
404 | # temporary default values for index and weight |
---|
405 | index = None |
---|
406 | weight = None |
---|
407 | |
---|
408 | # Get data: data I, theory I, and data dI in order |
---|
409 | if isinstance(reference_data, Data2D): |
---|
410 | if index is None: |
---|
411 | index = numpy.ones(len(current_data.data), dtype=bool) |
---|
412 | if weight is not None: |
---|
413 | current_data.err_data = weight |
---|
414 | # get rid of zero error points |
---|
415 | index = index & (current_data.err_data != 0) |
---|
416 | index = index & (numpy.isfinite(current_data.data)) |
---|
417 | fn = current_data.data[index] |
---|
418 | gn = reference_data.data[index] |
---|
419 | en = current_data.err_data[index] |
---|
420 | else: |
---|
421 | # 1 d theory from model_thread is only in the range of index |
---|
422 | if index is None: |
---|
423 | index = numpy.ones(len(current_data.y), dtype=bool) |
---|
424 | if weight is not None: |
---|
425 | current_data.dy = weight |
---|
426 | if current_data.dy is None or current_data.dy == []: |
---|
427 | dy = numpy.ones(len(current_data.y)) |
---|
428 | else: |
---|
429 | ## Set consistently w/AbstractFitengine: |
---|
430 | # But this should be corrected later. |
---|
431 | dy = copy.deepcopy(current_data.dy) |
---|
432 | dy[dy == 0] = 1 |
---|
433 | fn = current_data.y[index] |
---|
434 | gn = reference_data.y |
---|
435 | en = dy[index] |
---|
436 | # Calculate the residual |
---|
437 | try: |
---|
438 | res = (fn - gn) / en |
---|
439 | except ValueError: |
---|
440 | #print "Chi2 calculations: Unmatched lengths %s, %s, %s" % (len(fn), len(gn), len(en)) |
---|
441 | return None |
---|
442 | |
---|
443 | residuals = res[numpy.isfinite(res)] |
---|
444 | chisqr = numpy.average(residuals * residuals) |
---|
445 | |
---|
446 | return chisqr |
---|
447 | |
---|
448 | def residualsData1D(reference_data, current_data): |
---|
449 | """ |
---|
450 | Calculate the residuals for difference of two Data1D sets |
---|
451 | """ |
---|
452 | # temporary default values for index and weight |
---|
453 | index = None |
---|
454 | weight = None |
---|
455 | |
---|
456 | # 1d theory from model_thread is only in the range of index |
---|
457 | if current_data.dy is None or current_data.dy == []: |
---|
458 | dy = numpy.ones(len(current_data.y)) |
---|
459 | else: |
---|
460 | dy = weight if weight is not None else numpy.ones(len(current_data.y)) |
---|
461 | dy[dy == 0] = 1 |
---|
462 | fn = current_data.y[index][0] |
---|
463 | gn = reference_data.y |
---|
464 | en = dy[index][0] |
---|
465 | |
---|
466 | # x values |
---|
467 | x_current = current_data.x |
---|
468 | x_reference = reference_data.x |
---|
469 | |
---|
470 | # build residuals |
---|
471 | residuals = Data1D() |
---|
472 | if len(fn) == len(gn): |
---|
473 | y = (fn - gn)/en |
---|
474 | residuals.y = -y |
---|
475 | elif len(fn) > len(gn): |
---|
476 | residuals.y = (fn - gn[1:len(fn)])/en |
---|
477 | else: |
---|
478 | try: |
---|
479 | y = numpy.zeros(len(current_data.y)) |
---|
480 | begin = 0 |
---|
481 | for i, x_value in enumerate(x_reference): |
---|
482 | if x_value in x_current: |
---|
483 | begin = i |
---|
484 | break |
---|
485 | end = len(x_reference) |
---|
486 | endl = 0 |
---|
487 | for i, x_value in enumerate(list(x_reference)[::-1]): |
---|
488 | if x_value in x_current: |
---|
489 | endl = i |
---|
490 | break |
---|
491 | |
---|
492 | y = (fn - gn[begin:end-endl])/en |
---|
493 | residuals.y = y |
---|
494 | except ValueError: |
---|
495 | # value errors may show up every once in a while for malformed columns, |
---|
496 | # just reuse what's there already |
---|
497 | pass |
---|
498 | |
---|
499 | residuals.x = current_data.x[index][0] |
---|
500 | residuals.dy = numpy.ones(len(residuals.y)) |
---|
501 | residuals.dx = None |
---|
502 | residuals.dxl = None |
---|
503 | residuals.dxw = None |
---|
504 | residuals.ytransform = 'y' |
---|
505 | # For latter scale changes |
---|
506 | residuals.xaxis('\\rm{Q} ', 'A^{-1}') |
---|
507 | residuals.yaxis('\\rm{Residuals} ', 'normalized') |
---|
508 | |
---|
509 | return residuals |
---|
510 | |
---|
511 | def residualsData2D(reference_data, current_data): |
---|
512 | """ |
---|
513 | Calculate the residuals for difference of two Data2D sets |
---|
514 | """ |
---|
515 | # temporary default values for index and weight |
---|
516 | # index = None |
---|
517 | weight = None |
---|
518 | |
---|
519 | # build residuals |
---|
520 | residuals = Data2D() |
---|
521 | # Not for trunk the line below, instead use the line above |
---|
522 | current_data.clone_without_data(len(current_data.data), residuals) |
---|
523 | residuals.data = None |
---|
524 | fn = current_data.data |
---|
525 | gn = reference_data.data |
---|
526 | en = current_data.err_data if weight is None else weight |
---|
527 | residuals.data = (fn - gn) / en |
---|
528 | residuals.qx_data = current_data.qx_data |
---|
529 | residuals.qy_data = current_data.qy_data |
---|
530 | residuals.q_data = current_data.q_data |
---|
531 | residuals.err_data = numpy.ones(len(residuals.data)) |
---|
532 | residuals.xmin = min(residuals.qx_data) |
---|
533 | residuals.xmax = max(residuals.qx_data) |
---|
534 | residuals.ymin = min(residuals.qy_data) |
---|
535 | residuals.ymax = max(residuals.qy_data) |
---|
536 | residuals.q_data = current_data.q_data |
---|
537 | residuals.mask = current_data.mask |
---|
538 | residuals.scale = 'linear' |
---|
539 | # check the lengths |
---|
540 | if len(residuals.data) != len(residuals.q_data): |
---|
541 | return None |
---|
542 | return residuals |
---|
543 | |
---|
544 | def plotResiduals(reference_data, current_data): |
---|
545 | """ |
---|
546 | Create Data1D/Data2D with residuals, ready for plotting |
---|
547 | """ |
---|
548 | data_copy = copy.deepcopy(current_data) |
---|
549 | # Get data: data I, theory I, and data dI in order |
---|
550 | method_name = current_data.__class__.__name__ |
---|
551 | residuals_dict = {"Data1D": residualsData1D, |
---|
552 | "Data2D": residualsData2D} |
---|
553 | |
---|
554 | try: |
---|
555 | residuals = residuals_dict[method_name](reference_data, data_copy) |
---|
556 | except ValueError: |
---|
557 | return None |
---|
558 | |
---|
559 | theory_name = str(current_data.name.split()[0]) |
---|
560 | res_name = reference_data.filename if reference_data.filename else reference_data.name |
---|
561 | residuals.name = "Residuals for " + str(theory_name) + "[" + res_name + "]" |
---|
562 | residuals.title = residuals.name |
---|
563 | residuals.ytransform = 'y' |
---|
564 | |
---|
565 | # when 2 data have the same id override the 1 st plotted |
---|
566 | # include the last part if keeping charts for separate models is required |
---|
567 | residuals.id = "res" + str(reference_data.id) # + str(theory_name) |
---|
568 | # group_id specify on which panel to plot this data |
---|
569 | group_id = reference_data.group_id |
---|
570 | residuals.group_id = "res" + str(group_id) |
---|
571 | |
---|
572 | # Symbol |
---|
573 | residuals.symbol = 0 |
---|
574 | residuals.hide_error = False |
---|
575 | |
---|
576 | return residuals |
---|
577 | |
---|
578 | def plotPolydispersities(model): |
---|
579 | plots = [] |
---|
580 | if model is None: |
---|
581 | return plots |
---|
582 | # test for model being a sasmodels.sasview_model.SasviewModel? |
---|
583 | for name in model.dispersion.keys(): |
---|
584 | xarr, yarr = model.get_weights(name) |
---|
585 | if len(xarr) <= 1: # param name not found or no polydisp. |
---|
586 | continue |
---|
587 | # create Data1D as in residualsData1D() and fill x/y members |
---|
588 | # similar to FittingLogic._create1DPlot() but different data/axes |
---|
589 | data1d = Data1D(x=xarr, y=yarr) |
---|
590 | xunit = model.details[name][0] |
---|
591 | data1d.xaxis(r'\rm{{{}}}'.format(name.replace('_', '\_')), xunit) |
---|
592 | data1d.yaxis(r'\rm{probability}', 'normalized') |
---|
593 | data1d.scale = 'linear' |
---|
594 | data1d.symbol = 'Line' |
---|
595 | data1d.name = "{} polydispersity".format(name) |
---|
596 | data1d.id = data1d.name # placeholder, has to be completed later |
---|
597 | data1d.plot_role = Data1D.ROLE_RESIDUAL |
---|
598 | plots.append(data1d) |
---|
599 | return plots |
---|
600 | |
---|
601 | def binary_encode(i, digits): |
---|
602 | return [i >> d & 1 for d in range(digits)] |
---|
603 | |
---|
604 | def getWeight(data, is2d, flag=None): |
---|
605 | """ |
---|
606 | Received flag and compute error on data. |
---|
607 | :param flag: flag to transform error of data. |
---|
608 | """ |
---|
609 | weight = None |
---|
610 | if data is None: |
---|
611 | return [] |
---|
612 | if is2d: |
---|
613 | if not hasattr(data, 'err_data'): |
---|
614 | return [] |
---|
615 | dy_data = data.err_data |
---|
616 | data = data.data |
---|
617 | else: |
---|
618 | if not hasattr(data, 'dy'): |
---|
619 | return [] |
---|
620 | dy_data = data.dy |
---|
621 | data = data.y |
---|
622 | |
---|
623 | if flag == 0: |
---|
624 | weight = numpy.ones_like(data) |
---|
625 | elif flag == 1: |
---|
626 | weight = dy_data |
---|
627 | elif flag == 2: |
---|
628 | weight = numpy.sqrt(numpy.abs(data)) |
---|
629 | elif flag == 3: |
---|
630 | weight = numpy.abs(data) |
---|
631 | return weight |
---|
632 | |
---|
633 | def updateKernelWithResults(kernel, results): |
---|
634 | """ |
---|
635 | Takes model kernel and applies results dict to its parameters, |
---|
636 | returning the modified (deep) copy of the kernel. |
---|
637 | """ |
---|
638 | assert isinstance(results, dict) |
---|
639 | local_kernel = copy.deepcopy(kernel) |
---|
640 | |
---|
641 | for parameter in results.keys(): |
---|
642 | # Update the parameter value - note: this supports +/-inf as well |
---|
643 | local_kernel.setParam(parameter, results[parameter][0]) |
---|
644 | |
---|
645 | return local_kernel |
---|
646 | |
---|
647 | |
---|
648 | def getStandardParam(model=None): |
---|
649 | """ |
---|
650 | Returns a list with standard parameters for the current model |
---|
651 | """ |
---|
652 | param = [] |
---|
653 | num_rows = model.rowCount() |
---|
654 | if num_rows < 1: |
---|
655 | return param |
---|
656 | |
---|
657 | for row in range(num_rows): |
---|
658 | param_name = model.item(row, 0).text() |
---|
659 | checkbox_state = model.item(row, 0).checkState() == QtCore.Qt.Checked |
---|
660 | value = model.item(row, 1).text() |
---|
661 | column_shift = 0 |
---|
662 | if model.columnCount() == 5: # no error column |
---|
663 | error_state = False |
---|
664 | error_value = 0.0 |
---|
665 | else: |
---|
666 | error_state = True |
---|
667 | error_value = model.item(row, 2).text() |
---|
668 | column_shift = 1 |
---|
669 | min_state = True |
---|
670 | max_state = True |
---|
671 | min_value = model.item(row, 2+column_shift).text() |
---|
672 | max_value = model.item(row, 3+column_shift).text() |
---|
673 | unit = "" |
---|
674 | if model.item(row, 4+column_shift) is not None: |
---|
675 | u = model.item(row, 4+column_shift).text() |
---|
676 | # This isn't a unit if it is a number (polyd./magn.) |
---|
677 | unit = "" if isNumber(u) else u |
---|
678 | param.append([checkbox_state, param_name, value, "", |
---|
679 | [error_state, error_value], |
---|
680 | [min_state, min_value], |
---|
681 | [max_state, max_value], unit]) |
---|
682 | |
---|
683 | return param |
---|
684 | |
---|
685 | def isNumber(s): |
---|
686 | """ |
---|
687 | Checks if string 's' is an int/float |
---|
688 | """ |
---|
689 | if s.isdigit(): |
---|
690 | # check int |
---|
691 | return True |
---|
692 | else: |
---|
693 | try: |
---|
694 | # check float |
---|
695 | _ = float(s) |
---|
696 | except ValueError: |
---|
697 | return False |
---|
698 | return True |
---|
699 | |
---|
700 | def getOrientationParam(kernel_module=None): |
---|
701 | """ |
---|
702 | Get the dictionary with orientation parameters |
---|
703 | """ |
---|
704 | param = [] |
---|
705 | if kernel_module is None: |
---|
706 | return None |
---|
707 | for param_name in list(kernel_module.params.keys()): |
---|
708 | name = param_name |
---|
709 | value = kernel_module.params[param_name] |
---|
710 | min_state = True |
---|
711 | max_state = True |
---|
712 | error_state = False |
---|
713 | error_value = 0.0 |
---|
714 | checkbox_state = True #?? |
---|
715 | details = kernel_module.details[param_name] #[unit, mix, max] |
---|
716 | param.append([checkbox_state, name, value, "", |
---|
717 | [error_state, error_value], |
---|
718 | [min_state, details[1]], |
---|
719 | [max_state, details[2]], details[0]]) |
---|
720 | |
---|
721 | return param |
---|
722 | |
---|
723 | def formatParameters(parameters): |
---|
724 | """ |
---|
725 | Prepare the parameter string in the standard SasView layout |
---|
726 | """ |
---|
727 | assert parameters is not None |
---|
728 | assert isinstance(parameters, list) |
---|
729 | output_string = "sasview_parameter_values:" |
---|
730 | for parameter in parameters: |
---|
731 | # recast tuples into strings |
---|
732 | parameter = [str(p) for p in parameter] |
---|
733 | output_string += ",".join([p for p in parameter if p is not None]) |
---|
734 | output_string += ":" |
---|
735 | return output_string |
---|
736 | |
---|
737 | def formatParametersExcel(parameters): |
---|
738 | """ |
---|
739 | Prepare the parameter string in the Excel format (tab delimited) |
---|
740 | """ |
---|
741 | assert parameters is not None |
---|
742 | assert isinstance(parameters, list) |
---|
743 | crlf = chr(13) + chr(10) |
---|
744 | tab = chr(9) |
---|
745 | |
---|
746 | output_string = "" |
---|
747 | # names |
---|
748 | names = "" |
---|
749 | values = "" |
---|
750 | for parameter in parameters: |
---|
751 | names += parameter[0]+tab |
---|
752 | # Add the error column if fitted |
---|
753 | if parameter[1] == "True" and parameter[3] is not None: |
---|
754 | names += parameter[0]+"_err"+tab |
---|
755 | |
---|
756 | values += parameter[2]+tab |
---|
757 | if parameter[1] == "True" and parameter[3] is not None: |
---|
758 | values += parameter[3]+tab |
---|
759 | # add .npts and .nsigmas when necessary |
---|
760 | if parameter[0][-6:] == ".width": |
---|
761 | names += parameter[0].replace('.width', '.nsigmas') + tab |
---|
762 | names += parameter[0].replace('.width', '.npts') + tab |
---|
763 | values += parameter[5] + tab + parameter[4] + tab |
---|
764 | |
---|
765 | output_string = names + crlf + values |
---|
766 | return output_string |
---|
767 | |
---|
768 | def formatParametersLatex(parameters): |
---|
769 | """ |
---|
770 | Prepare the parameter string in latex |
---|
771 | """ |
---|
772 | assert parameters is not None |
---|
773 | assert isinstance(parameters, list) |
---|
774 | output_string = r'\begin{table}' |
---|
775 | output_string += r'\begin{tabular}[h]' |
---|
776 | |
---|
777 | crlf = chr(13) + chr(10) |
---|
778 | output_string += '{|' |
---|
779 | output_string += 'l|l|'*len(parameters) |
---|
780 | output_string += r'}\hline' |
---|
781 | output_string += crlf |
---|
782 | |
---|
783 | for index, parameter in enumerate(parameters): |
---|
784 | name = parameter[0] # Parameter name |
---|
785 | output_string += name.replace('_', r'\_') # Escape underscores |
---|
786 | # Add the error column if fitted |
---|
787 | if parameter[1] == "True" and parameter[3] is not None: |
---|
788 | output_string += ' & ' |
---|
789 | output_string += parameter[0]+r'\_err' |
---|
790 | |
---|
791 | if index < len(parameters) - 1: |
---|
792 | output_string += ' & ' |
---|
793 | |
---|
794 | # add .npts and .nsigmas when necessary |
---|
795 | if parameter[0][-6:] == ".width": |
---|
796 | output_string += parameter[0].replace('.width', '.nsigmas') + ' & ' |
---|
797 | output_string += parameter[0].replace('.width', '.npts') |
---|
798 | |
---|
799 | if index < len(parameters) - 1: |
---|
800 | output_string += ' & ' |
---|
801 | |
---|
802 | output_string += r'\\ \hline' |
---|
803 | output_string += crlf |
---|
804 | |
---|
805 | # Construct row of values and errors |
---|
806 | for index, parameter in enumerate(parameters): |
---|
807 | output_string += parameter[2] |
---|
808 | if parameter[1] == "True" and parameter[3] is not None: |
---|
809 | output_string += ' & ' |
---|
810 | output_string += parameter[3] |
---|
811 | |
---|
812 | if index < len(parameters) - 1: |
---|
813 | output_string += ' & ' |
---|
814 | |
---|
815 | # add .npts and .nsigmas when necessary |
---|
816 | if parameter[0][-6:] == ".width": |
---|
817 | output_string += parameter[5] + ' & ' |
---|
818 | output_string += parameter[4] |
---|
819 | |
---|
820 | if index < len(parameters) - 1: |
---|
821 | output_string += ' & ' |
---|
822 | |
---|
823 | output_string += r'\\ \hline' |
---|
824 | output_string += crlf |
---|
825 | output_string += r'\end{tabular}' |
---|
826 | output_string += r'\end{table}' |
---|
827 | |
---|
828 | return output_string |
---|
829 | |
---|
830 | def isParamPolydisperse(param_name, kernel_params, is2D=False): |
---|
831 | """ |
---|
832 | Simple lookup for polydispersity for the given param name |
---|
833 | """ |
---|
834 | parameters = kernel_params.form_volume_parameters |
---|
835 | if is2D: |
---|
836 | parameters += kernel_params.orientation_parameters |
---|
837 | has_poly = False |
---|
838 | for param in parameters: |
---|
839 | if param.name==param_name and param.polydisperse: |
---|
840 | has_poly = True |
---|
841 | break |
---|
842 | return has_poly |
---|
843 | |
---|