source: sasview/src/sas/sasgui/perspectives/fitting/media/fitting_help.rst @ 67d8b1b

ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalcmagnetic_scattrelease-4.2.2ticket-1009ticket-1094-headlessticket-1242-2d-resolutionticket-1243ticket-1249ticket885unittest-saveload
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[ec392464]1.. fitting_help.rst
2
3.. This is a port of the original SasView html help file to ReSTructured text
4.. by S King, ISIS, during SasView CodeCamp-III in Feb 2015.
5
[6aad2e8]6.. |inlineimage004| image:: sm_image004.png
7.. |inlineimage005| image:: sm_image005.png
8.. |inlineimage008| image:: sm_image008.png
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12.. |inlineimage012| image:: sm_image012.png
13.. |inlineimage018| image:: sm_image018.png
14.. |inlineimage019| image:: sm_image019.png
[98b30b4]15
[ec392464]16
[b64b87c]17Fitting
18=======
[ec392464]19
[3e1c9e5]20.. note:: If some code blocks are not readable, expand the documentation window
21
[a6f3613]22.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
23
24Preparing to fit data
25---------------------
26
27To fit some data you must first load some data, activate one or more data sets,
[b64b87c]28send those data sets to fitting, and select a model to fit to each data set.
[a6f3613]29
[f3377b8]30Instructions on how to load and activate data are in the section :ref:`Loading_data`.
[ec392464]31
[a6f3613]32SasView can fit data in one of three ways:
[ec392464]33
[a6f3613]34*  in *Single* fit mode - individual data sets are fitted independently one-by-one
[ec392464]35
[5295cf5]36*  in *Simultaneous* fit mode - multiple data sets are fitted simultaneously to
37   the *same* model with/without constrained parameters (this might be useful,
38   for example, if you have measured the same sample at different contrasts)
[ec392464]39
[f3377b8]40*  in *Batch* fit mode - multiple data sets are fitted sequentially to the *same* model (this might be useful, for example, if you have performed a kinetic or time-resolved experiment and have *lots* of data sets!)
[a6f3613]41
42.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
[ec392464]43
[a6f3613]44Selecting a model
45-----------------
[ec392464]46
[5295cf5]47The models in SasView are grouped into categories. By default these consist of:
[ec392464]48
[5295cf5]49*  *Cylinder* - cylindrical shapes (disc, right cylinder, cylinder with endcaps
50   etc)
51*  *Ellipsoid* - ellipsoidal shapes (oblate,prolate, core shell, etc)
52*  *Parellelepiped* - as the name implies
53*  *Sphere* - sheroidal shapes (sphere, core multishell, vesicle, etc)
54*  *Lamellae* - lamellar shapes (lamellar, core shell lamellar, stacked
55   lamellar, etc)
[f3377b8]56*  *Shape-Independent* - models describing structure in terms of density correlation functions, fractals, peaks, power laws, etc
[5295cf5]57*  *Paracrystal* - semi ordered structures (bcc, fcc, etc)
[a6f3613]58*  *Structure Factor* - S(Q) models
[5295cf5]59*  *Plugin Models* - User-created (custom/non-library) Python models
[ec392464]60
[a6f3613]61Use the *Category* drop-down menu to chose a category of model, then select
[f3377b8]62a model from the drop-down menu beneath. A graph of the chosen model, calculated
63using default parameter values, will appear. The graph will update dynamically
64as the parameter values are changed.
65
66You can decide your own model categorizations using the :ref:`Category_Manager`.
[ce62e75]67
[a6f3613]68Once you have selected a model you can read its help documentation by clicking
69on the *Description* button to the right.
70
71Show 1D/2D
72^^^^^^^^^^
73
74Models are normally fitted to 1D (ie, I(Q) vs Q) data sets, but some models in
75SasView can also be fitted to 2D (ie, I(Qx,Qy) vs Qx vs Qy) data sets.
76
77*NB: Magnetic scattering can only be fitted in SasView in 2D.*
78
79To activate 2D fitting mode, click the *Show 2D* button on the *Fit Page*. To
80return to 1D fitting model, click the same button (which will now say *Show 1D*).
[ce62e75]81
[ec392464]82.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
83
[a6f3613]84.. _Category_Manager:
[a0637de]85
[a6f3613]86Category Manager
87----------------
88
[f3377b8]89To change the model categorizations, either choose *Category Manager* from the
90*View* option on the menubar, or click on the *Modify* button on the *Fit Page*.
[a6f3613]91
[6aad2e8]92.. image:: cat_fig0.png
[a6f3613]93
[5295cf5]94The categorization of all models except the user supplied Plugin Models can be
95reassigned, added to, and removed using *Category Manager*. Models can also be
96hidden from view in the drop-down menus.
[a6f3613]97
[6aad2e8]98.. image:: cat_fig1.png
[a6f3613]99
[f3377b8]100Changing category
101^^^^^^^^^^^^^^^^^
[a6f3613]102
[5295cf5]103To change category, highlight a model in the list by left-clicking on its entry
104and then click the *Modify* button. Use the *Change Category* panel that appears
105to make the required changes.
[a6f3613]106
[6aad2e8]107.. image:: cat_fig2.png
[a6f3613]108
[f3377b8]109To create a category for the selected model, click the *Add* button. In order
110to delete a category, select the category name and click the *Remove Selected*
111button. Then click *Done*.
[a6f3613]112
[f3377b8]113Showing/hiding models
114^^^^^^^^^^^^^^^^^^^^^
[a6f3613]115
[5295cf5]116Use the *Enable All / Disable All* buttons and the check boxes beside each model
117to select the models to show/hide. To apply the selection, click *Ok*. Otherwise
118click *Cancel*.
[a6f3613]119
[8570246]120*NB: It may be necessary to change to a different category and then back again*
[f3377b8]121*before any changes take effect.*
[a6f3613]122
123.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
124
[f3377b8]125Model Functions
126---------------
[a6f3613]127
[5295cf5]128For a complete list of all the library models available in SasView, see
129the `Model Documentation <../../../index.html>`_ .
[a6f3613]130
[f3377b8]131It is also possible to add your own models.
[a6f3613]132
[f3377b8]133.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
[a6f3613]134
[b5846a10]135.. _Adding_your_own_models:
136
[3e1c9e5]137Adding your own Models
[f3377b8]138----------------------
[a6f3613]139
[3e1c9e5]140There are essentially three ways to generate new fitting models for SasView:
141
[5295cf5]142*  Using the SasView :ref:`New_Plugin_Model` helper dialog (best for beginners
143   and/or relatively simple models)
144*  By copying/editing an existing model (this can include models generated by
145   the New Plugin Model* dialog) in the :ref:`Python_shell` or
146   :ref:`Advanced_Plugin_Editor` (suitable for all use cases)
147*  By writing a model from scratch outside of SasView (only recommended for code
148   monkeys!)
[3e1c9e5]149
150Please read the guidance on :ref:`Writing_a_Plugin` before proceeding.
[f3377b8]151
[3e1c9e5]152**To be found by SasView your model must reside in the *~\\.sasview\\plugin_models* folder.**
[f3377b8]153
[a6f3613]154.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
155
[3e1c9e5]156.. _Plugin_Model_Operations:
[f3377b8]157
[3e1c9e5]158Plugin Model Operations
159-----------------------
[a6f3613]160
[3e1c9e5]161From the *Fitting* option in the menu bar, select *Plugin Model Operations*
[a6f3613]162
[82b0b05e]163.. image:: edit_model_menu.png
[a6f3613]164
[3e1c9e5]165and then one of the sub-options
[f3377b8]166
[3e1c9e5]167*  *New Plugin Model* - to create a plugin model template with a helper dialog
168*  *Sum|Multi(p1,p2)* - to create a plugin model by summing/multiplying *existing models* in the model library
169*  *Advanced Plugin Editor* - to create/edit a plugin model in a Python shell
170*  *Delete Plugin Models* - to delete a plugin model
171*  *Load Plugin Models* - to (re-)load plugin models
[a6f3613]172
[3e1c9e5]173.. _New_Plugin_Model:
174
175New Plugin Model
176^^^^^^^^^^^^^^^^
[a6f3613]177
[5295cf5]178Relatively straightforward models can be programmed directly from the SasView
179GUI using the *New Plugin Model Function*.
[26c8be3]180
[6aad2e8]181.. image:: new_model.png
[a6f3613]182
[26c8be3]183When using this feature, be aware that even if your code has errors, including
184syntax errors, a model file is still generated. When you then correct the errors
185and click 'Apply' again to re-compile you will get an error informing you that
186the model already exists if the 'Overwrite' box is not checked. In this case you
187will need to supply a new model function name. By default the 'Overwrite' box is
188*checked*\ .
[f3377b8]189
[5295cf5]190Also note that the 'Fit Parameters' have been split into two sections: those
191which can be polydisperse (shape and orientation parameters) and those which are
192not (eg, scattering length densities).
[26c8be3]193
194A model file generated by this option can be viewed and further modified using
195the :ref:`Advanced_Plugin_Editor` .
[05829fb]196
[f485ba0]197**SasView version 4.2** made it possible to specify whether a plugin created with
198the *New Plugin Model* dialog is actually a form factor P(Q) or a structure factor
199S(Q). To do this, simply add one or other of the following lines under the *import* 
200statements.
201
202For a form factor::
203
204     form_factor = True
205         
206or for a structure factor::
207
208     structure_factor = True
209         
210If the plugin is a structure factor it is *also* necessary to add two variables to
211the parameter list::
212
213     parameters = [
[ca383a0]214                     ['radius_effective', '', 1, [0.0, numpy.inf], 'volume', ''],
215                     ['volfraction', '', 1, [0.0, 1.0], '', ''],
[e081946]216                     [...],
[f485ba0]217
218and to the declarations of the functions Iq and Iqxy:::
219
220     def Iq(x , radius_effective, volfraction, ...):
221
222     def Iqxy(x, y, radius_effective, volfraction, ...):
223
224Such a plugin should then be available in the S(Q) drop-down box on a FitPage (once
225a P(Q) model has been selected).
226
[a6f3613]227Sum|Multi(p1,p2)
228^^^^^^^^^^^^^^^^
229
[6aad2e8]230.. image:: sum_model.png
[a0637de]231
[5295cf5]232This option creates a custom Plugin Model of the form::
[f3377b8]233
[5295cf5]234     Plugin Model = scale_factor * {(scale_1 * model_1) +/- (scale_2 * model_2)} + background
[f3377b8]235
[3e1c9e5]236or::
237
[f485ba0]238     Plugin Model = scale_factor * (model1 * model2) + background
[3e1c9e5]239
240In the *Easy Sum/Multi Editor* give the new model a function name and brief
241description (to appear under the *Details* button on the *FitPage*). Then select
[f3377b8]242two existing models, as p1 and p2, and the required operator, '+' or '*' between
[f485ba0]243them. Finally, click the *Apply* button to generate and test the model and then click *Close*.
[f3377b8]244
[e081946]245Any changes to a plugin model generated in this way only become effective *after* it is re-selected
246from the plugin models drop-down menu on the FitPage. If the model is not listed you can force a
[f485ba0]247recompilation of the plugins by selecting *Fitting* > *Plugin Model Operations* > *Load Plugin Models*.
248
249**SasView version 4.2** introduced a much simplified and more extensible structure for plugin models
250generated through the Easy Sum/Multi Editor. For example, the code for a combination of a sphere model
251with a power law model now looks like this::
252
253     from sasmodels.core import load_model_info
254     from sasmodels.sasview_model import make_model_from_info
255     
256     model_info = load_model_info('sphere+power_law')
[e081946]257     model_info.name = 'MyPluginModel'
[f485ba0]258     model_info.description = 'sphere + power_law'
259     Model = make_model_from_info(model_info)
260
261To change the models or operators contributing to this plugin it is only necessary to edit the string
262in the brackets after *load_model_info*, though it would also be a good idea to update the model name
263and description too!!!
264
[ca383a0]265The model specification string can handle multiple models and combinations of operators (+ or *) which
[f485ba0]266are processed according to normal conventions. Thus 'model1+model2*model3' would be valid and would
267multiply model2 by model3 before adding model1. In this example, parameters in the *FitPage* would be
[e081946]268prefixed A (for model2), B (for model3) and C (for model1). Whilst this might appear a little
269confusing, unless you were creating a plugin model from multiple instances of the same model the parameter
270assignments ought to be obvious when you load the plugin.
[f485ba0]271
[e081946]272If you need to include another plugin model in the model specification string, just prefix the name of
273that model with *custom*. For instance::
274
275     sphere+custom.MyPluginModel
276
277To create a P(Q)*\S(Q) model use the @ symbol instead of * like this::
278
279     sphere@hardsphere
280     
[f485ba0]281This streamlined approach to building complex plugin models from existing library models, or models
[203669a]282available on the *Model Marketplace*, also permits the creation of P(Q)*\S(Q) plugin models, something
[f485ba0]283that was not possible in earlier versions of SasView.
[f3377b8]284
[3e1c9e5]285.. _Advanced_Plugin_Editor:
[f3377b8]286
[3e1c9e5]287Advanced Plugin Editor
288^^^^^^^^^^^^^^^^^^^^^^
[ec392464]289
[3e1c9e5]290Selecting this option shows all the plugin models in the plugin model folder, on Windows this is
[f3377b8]291
[afb93df]292  *C:\\Users\\{username}\\.sasview\\plugin_models*
[f3377b8]293
294You can edit, modify, and save the Python code in any of these models using the
[3e1c9e5]295*Advanced Plugin Model Editor*. Note that this is actually the same tool as the :ref:`Python_shell` .
[f3377b8]296
[afb93df]297For details of the SasView plugin model format see :ref:`Writing_a_Plugin` .
[05829fb]298
[afb93df]299.. note:: Model files generated with the Sum/Multi option are still using the SasView 3.x model format. Unless you are confident about what you are doing, it is recommended that you only modify lines denoted with the ## <----- comments!
[f3377b8]300
[3e1c9e5]301When editing is complete, select *Run* > *Check Model* from the *Advanced Plugin Model Editor* menu bar. An *Info* box will appear with the results of the compilation and model unit tests. The model will only be usable if the tests 'pass'.
[f3377b8]302
[3e1c9e5]303.. image:: ../calculator/new_pycrust_example_2.png
304
305To use the model, go to the relevant *Fit Page*, select the *Plugin Models*
[f3377b8]306category and then select the model from the drop-down menu.
307
[3e1c9e5]308Any changes to a plugin model generated in this way only become effective *after* it is re-selected from the model drop-down menu on the FitPage.
[a6f3613]309
[3e1c9e5]310Delete Plugin Models
311^^^^^^^^^^^^^^^^^^^^
[a6f3613]312
[3e1c9e5]313Simply highlight the plugin model to be removed. The operation is final!!!
[f3377b8]314
[5295cf5]315*NB: Models shipped with SasView cannot be removed in this way.*
[ec392464]316
[3e1c9e5]317Load Plugin Models
318^^^^^^^^^^^^^^^^^^
[afb93df]319
[5295cf5]320This option loads (or re-loads) all models present in the
321*~\\.sasview\\plugin_models* folder.
[afb93df]322
[ec392464]323.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
324
[4666660]325.. _Fitting_Options:
326
[f3377b8]327Fitting Options
328---------------
[a6f3613]329
[f3377b8]330It is possible to specify which optimiser SasView should use to fit the data, and
331to modify some of the configurational parameters for each optimiser.
332
333From *Fitting* in the menu bar select *Fit Options*, then select one of the following
334optimisers:
[a6f3613]335
[f3377b8]336*  DREAM
337*  Levenberg-Marquardt
338*  Quasi-Newton BFGS
339*  Differential Evolution
340*  Nelder-Mead Simplex
[a6f3613]341
[6af2785]342The DREAM optimiser is the most sophisticated, but may not necessarily be the best
343option for fitting simple models. If uncertain, try the Levenberg-Marquardt optimiser
344initially.
345
[f3377b8]346These optimisers form the *Bumps* package written by P Kienzle. For more information
[4666660]347on each optimiser, see the :ref:`Fitting_Documentation`.
[a6f3613]348
[f3377b8]349.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
[a6f3613]350
[5ac0a7a]351Fitting Limits
352--------------
353
354By default, *SasView* will attempt to model fit the full range of the data; ie,
355across all *Q* values. If necessary, however, it is possible to specify only a
356sub-region of the data for fitting.
357
358In a *FitPage* or *BatchPage* change the *Q* values in the *Min* and/or *Max*
359text boxes. Vertical coloured bars will appear on the graph with the data and
360'theory' indicating the current *Q* limits (red = *Qmin*, purple = *Qmax*).
361
362To return to including all data in the fit, click the *Reset* button.
363
364.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
365
366
[f3377b8]367Shortcuts
368---------
[a6f3613]369
[f3377b8]370Copy/Paste Parameters
371^^^^^^^^^^^^^^^^^^^^^
[a6f3613]372
[f3377b8]373It is possible to copy the parameters from one *Fit Page* and to paste them into
374another *Fit Page* using the same model.
[a6f3613]375
[f3377b8]376To *copy* parameters, either:
[a6f3613]377
[f3377b8]378*  Select *Edit -> Copy Params* from the menu bar, or
379*  Use Ctrl(Cmd on Mac) + Left Mouse Click on the *Fit Page*.
[a6f3613]380
[f3377b8]381To *paste* parameters, either:
382
383*  Select *Edit -> Paste Params* from the menu bar, or
384*  Use Ctrl(Cmd on Mac) + Shift + Left-click on the *Fit Page*.
385
386If either operation is successful a message will appear in the info line at the
387bottom of the SasView window.
388
389Bookmark
390^^^^^^^^
[a6f3613]391
[1fda506]392To *Bookmark* a *Fit Page* either:
[a6f3613]393
[f3377b8]394*  Select a *Fit Page* and then click on *Bookmark* in the tool bar, or
395*  Right-click and select the *Bookmark* in the popup menu.
[a6f3613]396
397.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
398
[4666660]399.. _Status_bar:
400
[1fda506]401Status Bar & Console
402--------------------
403
404The status bar is located at the bottom of the SasView window and displays
405messages, hints, warnings and errors.
406
407At the right-hand side of the status bar is a button marked *Console*. The *Console*
408displays available message history and some run-time traceback information.
409
410During a long task the *Console* can also be used to monitor the progress.
411
412.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
413
[6af2785]414.. _Single_Fit_Mode:
415
[a6f3613]416Single Fit Mode
417---------------
[ec392464]418
[4666660]419*NB: Before proceeding, ensure that the Single Mode radio button at the bottom of*
420*the Data Explorer is checked (see the section* :ref:`Loading_data` *).*
421
[63d314b]422This mode fits one data set.
423
[b64b87c]424When data is sent to the fitting it is plotted in a graph window as markers.
[4666660]425
426If a graph does not appear, or a graph window appears but is empty, then the data
427has not loaded correctly. Check to see if there is a message in the :ref:`Status_Bar`
428or in the *Console* window.
429
430Assuming the data has loaded correctly, when a model is selected a green model
431calculation (or what SasView calls a 'Theory') line will appear in the earlier graph
432window, and a second graph window will appear displaying the residuals (the
433difference between the experimental data and the theory) at the same X-data values.
[f9250dc]434See :ref:`Assessing_Fit_Quality`.
[4666660]435
436The objective of model-fitting is to find a *physically-plausible* model, and set
437of model parameters, that generate a theory that reproduces the experimental data
438and gives residual values as close to zero as possible.
439
440Change the default values of the model parameters by hand until the theory line
441starts to represent the experimental data. Then uncheck the tick boxes alongside
442all parameters *except* the 'background' and the 'scale'. Click the *Fit* button.
443SasView will optimise the values of the 'background' and 'scale' and also display
444the corresponding uncertainties on the optimised values.
445
446*NB: If no uncertainty is shown it generally means that the model is not very*
447*dependent on the corresponding parameter (or that one or more parameters are*
448*'correlated').*
449
450In the bottom left corner of the *Fit Page* is a box displaying the normalised value
[5ed76f8]451of the statistical $\chi^2$ parameter returned by the optimiser.
[4666660]452
453Now check the box for another model parameter and click *Fit* again. Repeat this
454process until most or all parameters are checked and have been optimised. As the
455fit of the theory to the experimental data improves the value of 'chi2/Npts' will
456decrease. A good model fit should easily produce values of 'chi2/Npts' that are
[5ed76f8]457close to one, and certainly <100. See :ref:`Assessing_Fit_Quality`.
[4666660]458
459SasView has a number of different optimisers (see the section :ref:`Fitting_Options`).
460The DREAM optimiser is the most sophisticated, but may not necessarily be the best
461option for fitting simple models. If uncertain, try the Levenberg-Marquardt optimiser
462initially.
[ec392464]463
464.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
465
[a6f3613]466Simultaneous Fit Mode
467---------------------
[ec392464]468
[63d314b]469*NB: Before proceeding, ensure that the Single Mode radio button at the bottom of*
470*the Data Explorer is checked (see the section* :ref:`Loading_data` *).*
[ec392464]471
[6af2785]472This mode is an extension of the :ref:`Single_Fit_Mode` that fits two or more data
[63d314b]473sets *to the same model* simultaneously. If necessary it is possible to constrain
474fit parameters between data sets (eg, to fix a background level, or radius, etc).
475
[b5846a10]476If the data to be fit are in multiple files, load each file, then select each file
477in the *Data Explorer*, and *Send To Fitting*. If multiple data sets are in one file,
478load that file, *Unselect All Data*, select just those data sets to be fitted, and
479*Send To Fitting*. Either way, the result should be that for *n* data sets you have
[6af2785]4802\ *n* graphs (*n* of the data and model fit, and *n* of the resulting residuals). But
[f9250dc]481it may be helpful to minimise the residuals plots for clarity. Also see
482:ref:`Assessing_Fit_Quality`.
[b5846a10]483
[5295cf5]484*NB: If you need to use a custom Plugin Model, you must ensure that model is
485available first (see* :ref:`Adding_your_own_models` *).*
[b5846a10]486
[6af2785]487Method
488^^^^^^
489
[b5846a10]490Now go to each *FitPage* in turn and:
491
492  Select the required category and model;
493
494  Unselect all the model parameters;
495
496  Enter some starting guesses for the parameters;
497
498  Enter any parameter limits (recommended);
[63d314b]499
[b5846a10]500  Select which parameters will refine (selecting all is generally a bad idea...);
[63d314b]501
[b5846a10]502When done, select *Constrained or Simultaneous Fit* under *Fitting* in the menu bar.
503
504In the *Const & Simul Fit* page that appears, select which data sets are to be
505simultaneously fitted (this will probably be all of them or you would not have loaded
506them in the first place!).
507
508To tie parameters between the data sets with constraints, check the 'yes' radio button
509next to *Add Constraint?* in the *Fit Constraints* box.
510
511*NB: You can only constrain parameters that are set to refine.*
512
513When ready, click the *Fit* button on the *Const & Simul Fit* page, NOT the *Fit*
514button on the individual *FitPage*'s.
[63d314b]515
516Simultaneous Fits without Constraints
517^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
[ec392464]518
[b5846a10]519The results of the model-fitting will be returned to each of the individual
520*FitPage*'s.
[ec392464]521
[b5846a10]522Note that the chi2/Npts value returned is the SUM of the chi2/Npts of each fit. To
[6af2785]523see the chi2/Npts value for a specific *FitPage*, click the *Compute* button at the
[f9250dc]524bottom of that *FitPage* to recalculate. Also see :ref:`Assessing_Fit_Quality`.
[ec392464]525
[63d314b]526Simultaneous Fits with Constraints
527^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
[ec392464]528
[b5846a10]529Use the *Easy Setup* drop-down buttons in the *Const & Simul Fit* page to set
530up constraints between *FitPage*'s.
531
[6af2785]532Constraints will generally be of the form
533
534  Mi Parameter1 = Mj.Parameter1
535
536however the text box after the '=' sign can be used to adjust this
537relationship; for example
538
539  Mi Parameter1 = scalar \* Mj.Parameter1
540
541A 'free-form' constraint box is also provided.
[b5846a10]542
543Many constraints can be entered for a single fit.
544
545The results of the model-fitting will be returned to each of the individual
546*FitPage*'s.
[ec392464]547
[b5846a10]548Note that the chi2/Npts value returned is the SUM of the chi2/Npts of each fit. To
[6af2785]549see the chi2/Npts value for a specific *FitPage*, click the *Compute* button at the
[f9250dc]550bottom of that *FitPage* to recalculate. Also see :ref:`Assessing_Fit_Quality`.
[ec392464]551
552.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
553
[e6c74e8]554.. _Batch_Fit_Mode:
555
[a6f3613]556Batch Fit Mode
557--------------
[ec392464]558
[6af2785]559*NB: Before proceeding, ensure that the Single Mode radio button at the bottom of*
560*the Data Explorer is checked (see the section* :ref:`Loading_data` *). The Batch*
561*Mode button will be used later on!*
[63d314b]562
[6af2785]563This mode *sequentially* fits two or more data sets *to the same model*. Unlike in
564simultaneous fitting, in batch fitting it is not possible to constrain fit parameters
565between data sets.
[ec392464]566
[6af2785]567If the data to be fit are in multiple files, load each file in the *Data Explorer*.
568If multiple data sets are in one file, load just that file. *Unselect All Data*, then
569select a single initial data set to be fitted. Fit that selected data set as described
[5295cf5]570above under :ref:`Single_Fit_Mode`.
[ec392464]571
[5295cf5]572*NB: If you need to use a custom Plugin Model, you must ensure that model is
573available first (see* :ref:`Adding_your_own_models` *).*
[ec392464]574
[6af2785]575Method
576^^^^^^
[ec392464]577
[6af2785]578Now *Select All Data* in the *Data Explorer*, check the *Batch Mode* radio button
579at the bottom of that panel and *Send To Fitting*. A *BatchPage* will be created.
[ec392464]580
[6aad2e8]581.. image:: batch_button_area.png
[ec392464]582
[6af2785]583*NB: The Batch Page can also be created by checking the Batch Mode radio button*
584*and selecting New Fit Page under Fitting in the menu bar.*
[ec392464]585
[6af2785]586Using the drop-down menus in the *BatchPage*, now set up the *same* data set
587with the *same* model that you just fitted in single fit mode. A quick way to
588set the model parameter values is to just copy them from the earlier Single
589Fit. To do this, go back to the Single Fit *FitPage*, select *Copy Params*
590under *Edit* in the menu bar, then go back to the *BatchPage* and *Paste Params*.
[ec392464]591
[6af2785]592When ready, use the *Fit* button on the *BatchPage* to perform the fitting, NOT
593the *Fit* button on the individual *FitPage*'s.
[ec392464]594
[6af2785]595Unlike in single fit mode, the results of batch fits are not returned to
596the *BatchPage*. Instead, a spreadsheet-like :ref:`Grid_Window` will appear.
[ec392464]597
[6af2785]598If you want to visually check a graph of a particular fit, click on the name of
599a *Data set* in the *Grid Window* and then click the *View Fits* button. The
600data and the model fit will be displayed. If you select mutliple data sets they
601will all appear on one graph.
[ec392464]602
[6aad2e8]603.. image:: view_button.png
[ec392464]604
[6af2785]605*NB: In theory, returning to the BatchPage and changing the name of the I(Q)*
606*data source should also work, but at the moment whilst this does change the*
607*data set displayed it always superimposes the 'theory' corresponding to the*
608*starting parameters.*
[ec392464]609
[6af2785]610If you select a 'Chi2' value and click the *View Fits* button a graph of the
611residuals for that data set is displayed. Again, if you select multiple 'Chi2'
[f9250dc]612values then all the residuals data will appear on one graph. Also see
613:ref:`Assessing_Fit_Quality`.
[ec392464]614
[6af2785]615Chain Fitting
616^^^^^^^^^^^^^
[ec392464]617
[6af2785]618By default, the *same* parameter values copied from the initial single fit into
619the *BatchPage* will be used as the starting parameters for all batch fits. It
620is, however, possible to get *SasView* to use the results of a fit to a preceding
621data set as the starting parameters for the next fit in the sequence. This
622variation of batch fitting is called *Chain Fitting*, and will considerably speed
623up model-fitting if you have lots of very similar data sets where a few parameters
624are gradually changing. Do not use chain fitting on disparate data sets.
[ec392464]625
[6af2785]626To use chain fitting, select *Chain Fitting* under *Fitting* in the menu bar. It
627toggles on/off, so selecting it again will switch back to normal batch fitting.
[ec392464]628
[6af2785]629.. _Grid_Window:
[ec392464]630
[6af2785]631Grid Window
632^^^^^^^^^^^
[ec392464]633
[6af2785]634The *Grid Window* provides an easy way to view the results from batch fitting.
635It will be displayed automatically when a batch fit completes, but may be
636opened at any time by selecting *Show Grid Window* under *View* in the menu
637bar.
[ec392464]638
[6aad2e8]639.. image:: restore_batch_window.png
[ec392464]640
[6af2785]641Once a batch fit is completed, all model parameters are displayed but *not*
642their uncertainties. To view the uncertainties, click on a given column then
643go to *Edit* in the menu bar, select *Insert Column Before* and choose the
644required data from the list. An empty column can be inserted in the same way.
[ec392464]645
[6af2785]646To remove a column from the grid, click on the column header and choose
647*Remove Column* under *Edit* in the menu bar. The same functionality also
648allows you to re-order columns.
[ec392464]649
[6af2785]650*NB: You cannot insert/remove/re-order the rows in the Grid Window.*
[ec392464]651
[6af2785]652All of the above functions are also available by right-clicking on a column
653label.
[ec392464]654
[6aad2e8]655.. image:: edit_menu.png
[ec392464]656
[6af2785]657*NB: If there is an existing Grid Window and another batch fit is performed,*
658*an additional 'Table' tab will be added to the Grid Window.*
[ec392464]659
[6af2785]660The parameter values in the *currently selected* table of the *Grid Window*
661can be output to a CSV file by choosing *Save As* under *File* in the (*Grid*
662*Window*) menu bar. The default filename includes the date and time that the
663batch fit was performed.
[ec392464]664
[6af2785]665Saved CSV files can be reloaded by choosing *Open* under *File* in the *Grid*
666*Window* menu bar. The loaded parameters will appear in a new table tab.
[ec392464]667
[6aad2e8]668.. image:: file_menu.png
[ec392464]669
[6af2785]670*NB: Saving the Grid Window does not save any experimental data, residuals*
671*or actual model fits. Consequently if you reload a saved CSV file the*
672*ability to View Fits will be lost.*
[ec392464]673
[6af2785]674Parameter Plots
675^^^^^^^^^^^^^^^
[ec392464]676
[6af2785]677Any column of *numeric* parameter values can be plotted against another using
678the *Grid Window*. Simply select one column at the time and click the *Add*
679button next to the required *X/Y-axis Selection Range* text box. When both
680the X and Y axis boxes have been completed, click the *Plot* button.
[ec392464]681
[6af2785]682When the *Add* button is clicked, *SasView* also automatically completes the
683*X/Y-axis Label* text box with the heading from Row 1 of the selected table,
684but different labels and units can be entered manually.
[ec392464]685
[6aad2e8]686.. image:: plot_button.png
[ec392464]687
[6af2785]688The *X/Y-axis Selection Range* can be edited manually. The text control box
689recognises the operators +, -, \*, /, or 'pow', and allows the following
690types of expression :
691 
692  1) if an axis label range is a function of 1 or more *columns*, write
693     this type of expression
[ec392464]694
[6af2785]695     constant1 * column_name1 [minimum row index :  maximum  row index]
696     operator constant2 * column_name2 [minimum row index :  maximum  row index]
[ec392464]697
[6af2785]698     Example: radius [2 : 5] -3 * scale [2 : 5]
[ec392464]699
[6af2785]700  2) if only some *values* of a given column are needed but the range between
701     the first row and the last row used is not continuous, write this type of
702     expression
[ec392464]703
[6af2785]704     column_name1 [minimum row index1 :  maximum  row index1] , column_name1
705     [minimum row index2 :  maximum  row index2]
[ec392464]706
[6af2785]707     Example: radius [2 : 5] , radius [10 : 25]
[9d93c37]708     
709.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
710
711Combined Batch Fit Mode
712-----------------------
713
[e6c74e8]714The purpose of the Combined Batch Fit is to allow running two or more batch
715fits in sequence without overwriting the output table of results.  This may be
716of interest for example if one is fitting a series of data sets where there is
717a shape change occurring in the series that requires changing the model part
718way through the series; for example a sphere to rod transition.  Indeed the
719regular batch mode does not allow for multiple models and requires all the
720files in the series to be fit with single model and set of parameters.  While
721it is of course possible to just run part of the series as a batch fit using
722model one followed by running another batch fit on the rest of the series with
723model two (and/or model three etc), doing so will overwrite the table of
724outputs from the previous batch fit(s).  This may not be desirable if one is
725interested in comparing the parameters: for example the sphere radius of set
[05b0bf6]726one and the cylinder radius of set two.
[e6c74e8]727
728Method
729^^^^^^
[9d93c37]730
[e6c74e8]731In order to use the *Combined Batch Fit*, first load all the data needed as
732described in :ref:`Loading_data`. Next start up two or more *BatchPage* fits
733following the instructions in :ref:`Batch_Fit_Mode` but **DO NOT PRESS FIT**.
734At this point the *Combine Batch Fit* menu item under the *Fitting menu* should
735be active (if there is one or no *BatchPage* the menu item will be greyed out
736and inactive).  Clicking on *Combine Batch Fit* will bring up a new panel,
737similar to the *Const & Simult Fit* panel. In this case there will be a
738checkbox for each *BatchPage* instead of each *FitPage* that should be included
739in the fit.  Once all are selected, click the Fit button on
740the *BatchPage* to run each batch fit in *sequence*
[9d93c37]741
742.. image:: combine_batch_page.png
743
[e6c74e8]744The batch table will then pop up at the end as for the case of the simple Batch
745Fitting with the following caveats:
[9d93c37]746
747.. note::
748   The order matters.  The parameters in the table will be taken from the model
[e6c74e8]749   used in the first *BatchPage* of the list.  Any parameters from the
750   second and later *BatchPage* s that have the same name as a parameter in the
751   first will show up allowing for plotting of that parameter across the
752   models. The other parameters will not be available in the grid.
[9d93c37]753.. note::
754   a corralary of the above is that currently models created as a sum|multiply
755   model will not work as desired because the generated model parameters have a
756   p#_ appended to the beginning and thus radius and p1_radius will not be
757   recognized as the same parameter.
758   
759.. image:: combine_batch_grid.png
760
[e6c74e8]761In the example shown above the data is a time series with a shifting peak.
762The first part of the series was fitted using the *broad_peak* model, while
763the rest of the data were fit using the *gaussian_peak* model. Unfortunately the
764time is not listed in the file but the file name contains the information. As
765described in :ref:`Grid_Window`, a column can be added manually, in this case
766called time, and the peak position plotted against time.
[9d93c37]767
768.. image:: combine_batch_plot.png
769
[05b0bf6]770Note the discontinuity in the peak position.  This reflects the fact that the
771Gaussian fit is a rather poor model for the data and is not actually
[e6c74e8]772finding the peak.
[ec392464]773
774.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ
[6af2785]775
[e6c74e8]776.. note::  This help document was last changed by Paul Butler, 10 September
777   2017
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