From d184ce99c935afddc1bb9f5ff91e6e522bdef4a0 Mon Sep 17 00:00:00 2001 From: Matthew Andrew <matthew.andrew@tessella.com> Date: Tue, 3 Mar 2020 17:06:03 +0000 Subject: [PATCH] Re-organised Indirect Data Analysis docs Re #27840 --- .../abins_interp_broadening_schematic.png | Bin 0 -> 55156 bytes docs/source/images/ConvFitDataSelection.png | Bin 0 -> 10567 bytes docs/source/images/ConvFitFull.png | Bin 0 -> 72386 bytes .../images/ConvFitFunctionSelection.png | Bin 0 -> 18052 bytes docs/source/images/ConvFitOutput.png | Bin 0 -> 2433 bytes docs/source/images/ConvFitPlotPreview.png | Bin 0 -> 33307 bytes .../images/ConvFitSpectrumSelection.png | Bin 0 -> 2867 bytes docs/source/interfaces/Indirect Analysis.rst | 233 +++++ .../interfaces/Indirect Data Analysis.rst | 979 +----------------- docs/source/interfaces/Indirect Fitting.rst | 487 +++++++++ 10 files changed, 728 insertions(+), 971 deletions(-) create mode 100644 docs/source/concepts/abins_interp_broadening_schematic.png create mode 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:ref:`ElasticWindow <algm-ElasticWindow>` +algorithm, with the option of selecting the range to integrate over as well as +the background range. An on-screen plot is also provided. + +For workspaces that have a sample log or have a sample log file available in the +Mantid data search paths that contains the sample environment information the +ELF workspace can also be normalised to the lowest temperature run in the range +of input files. + +.. interface:: Data Analysis + :width: 450 + :widget: tabElwin + +Elwin Options +~~~~~~~~~~~~~ + +Input File + Specify a range of input files that are either reduced (*_red.nxs*) or + :math:`S(Q, \omega)`. + +Group Input + The :ref:`ElasticWindowMultiple <algm-ElasticWindowMultiple>` algorithm is performed on the input files and returns a group + workspace as the output. This option, if unchecked, will ungroup these output workspaces. + +Load History + If unchecked the input workspace will be loaded without it's history. + +Integration Range + The energy range over which to integrate the values. + +Background Subtraction + If checked a background will be calculated and subtracted from the raw data. + +Background Range + The energy range over which a background is calculated which is subtracted from + the raw data. + +Normalise to Lowest Temp + If checked the raw files will be normalised to the run with the lowest + temperature, to do this there must be a valid sample environment entry in the + sample logs for each of the input files. + +SE log name + The name of the sample environment log entry in the input files sample logs + (defaults to ‘sample’). + +SE log value + The value to be taken from the "SE log name" data series (defaults to the + specified value in the instrument parameters file, and in the absence of such + specification, defaults to "last value") + +Preview File + The workspace currently active in the preview plot. + +Spectrum + Changes the spectrum displayed in the preview plot. + +Plot Current Preview + Plots the currently selected preview plot in a separate external window + +Run + Runs the processing configured on the current tab. + +Plot Spectra + If enabled, it will plot the selected workspace indices in the selected output workspace. + +Save Result + Saves the result in the default save directory. + +.. _elwin-example-workflow: + +Elwin Example Workflow +~~~~~~~~~~~~~~~~~~~~~~ +The Elwin tab operates on ``_red`` and ``_sqw`` files. The files used in this workflow can +be produced using the run numbers 104371-104375 on the +:doc:`Indirect Data Reduction <Indirect Data Reduction>` interface in the ISIS Energy +Transfer tab. The instrument used to produce these files is OSIRIS, the analyser is graphite +and the reflection is 002. + +1. Untick the **Load History** checkbox next to the file selector if you want to load your data + without history. + +2. Click **Browse** and select the files ``osiris104371_graphite002_red``, + ``osiris104372_graphite002_red``, ``osiris104373_graphite002_red``, ``osiris104374_graphite002_red`` + and ``osiris104375_graphite002_red``. Load these files and they will be plotted in the mini-plot + automatically. + +3. The workspace and spectrum displayed in the mini-plot can be changed using the combobox and + spinbox seen directly above the mini-plot. + +4. You may opt to change the x range of the mini-plot by changing the **Integration Range**, or + by sliding the blue lines seen on the mini-plot using the cursor. For the purpose of this + demonstration, use the default x range. + +5. Tick **Normalise to Lowest Temp**. This option will produce an extra workspace with end suffix + _elt. However, for this to work the input workspaces must have a temperature. See the + description above for more information. + +6. Click **Plot Current Preview** if you want a larger plot of the mini-plot. + +7. Click **Run** and wait for the interface to finish processing. This should generate four + workspaces ending in _eq, _eq2, _elf and _elt. + +8. In the **Output** section, select the workspace ending with _eq and then choose some workspace + indices (e.g. 0-2,4). Click **Plot Spectra** to plot the spectrum from the selected workspace. + +9. Choose a default save directory and then click **Save Result** to save the output workspaces. + The workspace ending in _eq will be used in the :ref:`msdfit-example-workflow`. + +I(Q, t) +------- + +Given sample and resolution inputs, carries out a fit as per the theory detailed +in the :ref:`TransformToIqt <algm-TransformToIqt>` algorithm. + +.. interface:: Data Analysis + :width: 450 + :widget: tabIqt + +I(Q, t) Options +~~~~~~~~~~~~~~~ + +Sample + Either a reduced file (*_red.nxs*) or workspace (*_red*) or an :math:`S(Q, + \omega)` file (*_sqw.nxs*) or workspace (*_sqw*). + +Resolution + Either a resolution file (_res.nxs) or workspace (_res) or an :math:`S(Q, + \omega)` file (*_sqw.nxs*) or workspace (*_sqw*). + +ELow, EHigh + The rebinning range. + +SampleBinning + The number of neighbouring bins are summed. + +Symmetric Energy Range + Untick to allow an asymmetric energy range. + +Spectrum + Changes the spectrum displayed in the preview plot. + +Plot Current Preview + Plots the currently selected preview plot in a separate external window + +Calculate Errors + The calculation of errors using a Monte Carlo implementation can be skipped by unchecking + this option. + +Number Of Iterations + The number of iterations to perform in the Monte Carlo routine for error calculation + in I(Q,t). + +Run + Runs the processing configured on the current tab. + +Plot Spectra + If enabled, it will plot the selected workspace indices in the selected output workspace. + +Plot Tiled + It will plot a tiled plot containing the selected workspace indices. It accessed via the down + arrow on the **Plot Spectra** button. + +Save Result + Saves the result workspace in the default save directory. + +.. _iqt-example-workflow: + +I(Q, t) Example Workflow +~~~~~~~~~~~~~~~~~~~~~~~~ +The I(Q, t) tab allows ``_red`` and ``_sqw`` for it's sample file, and allows ``_red``, ``_sqw`` and +``_res`` for the resolution file. The sample file used in this workflow can be produced using the run +number 26176 on the :doc:`Indirect Data Reduction <Indirect Data Reduction>` interface in the ISIS +Energy Transfer tab. The resolution file is created in the ISIS Calibration tab using the run number +26173. The instrument used to produce these files is IRIS, the analyser is graphite +and the reflection is 002. + +1. Click **Browse** for the sample and select the file ``iris26176_graphite002_red``. Then click **Browse** + for the resolution and select the file ``iris26173_graphite002_res``. + +2. Change the **SampleBinning** variable to be 5. Changing this will calculate values for the **EWidth**, + **SampleBins** and **ResolutionBins** variables automatically by using the + :ref:`TransformToIqt <algm-TransformToIqt>` algorithm where the **BinReductionFactor** is given by the + **SampleBinning** value. The **SampleBinning** value must be low enough for the **ResolutionBins** to be + at least 5. A description of this option can be found in the :ref:`a-note-on-binning` section. + +3. Untick **Calculate Errors** if you do not want to calculate the errors for the output workspace which + ends with the suffix _iqt. + +4. Click **Run** and wait for the interface to finish processing. This should generate a workspace ending + with a suffix _iqt. + +5. In the **Output** section, select some workspace indices (e.g.0-2,4,6) for a tiled plot and then click + the down arrow on the **Plot Spectra** button before clicking **Plot Tiled**. + +6. Choose a default save directory and then click **Save Result** to save the _iqt workspace. + This workspace will be used in the :ref:`iqtfit-example-workflow`. + +.. _a-note-on-binning: + +A note on Binning +~~~~~~~~~~~~~~~~~ + +The bin width is determined by the energy range and the sample binning factor. The number of bins is automatically +calculated based on the **SampleBinning** specified. The width is determined by the width of the range divided +by the number of bins. + +The following binning parameters are not enterable by the user and are instead automatically calculated through +the :ref:`TransformToIqt <algm-TransformToIqt>` algorithm once a valid resolution file has been loaded. The calculated +binning parameters are displayed alongside the binning options: + +EWidth + The calculated bin width. + +SampleBins + The number of bins in the sample after rebinning. + +ResolutionBins + The number of bins in the resolution after rebinning. Typically this should be at + least 5 and a warning will be shown if it is less. + +.. categories:: Interfaces Indirect diff --git a/docs/source/interfaces/Indirect Data Analysis.rst b/docs/source/interfaces/Indirect Data Analysis.rst index f2eb96c0a4c..285cb75ed8f 100644 --- a/docs/source/interfaces/Indirect Data Analysis.rst +++ b/docs/source/interfaces/Indirect Data Analysis.rst @@ -3,13 +3,10 @@ Indirect Data Analysis ====================== -.. contents:: Table of Contents - :local: - Overview -------- -The Indirect Data Analysis interface is a collection of tools within MantidPlot +The Indirect Data Analysis interface is a collection of tools within Mantid for analysing reduced data from indirect geometry spectrometers, such as IRIS and OSIRIS. @@ -20,16 +17,20 @@ workspaces (*_sqw*) created using either the Indirect Data Reduction interface o taken from a bespoke algorithm or auto reduction. Four of the available tabs are QENS fitting interfaces and share common features and -layout. These common factors are documented in the :ref:`qens-fitting-features` section of this document. +layout. These tabs are documented in :ref:`Indirect Fitting <QENS-fitting-ref>`. + +The other Elwin and IQt tabs are documented :ref:`here <Elwin-iqt-ref>`. -These interfaces do not support GroupWorkspace as input. +These interfaces do not support GroupWorkspaces as input. .. interface:: Data Analysis - :width: 450 + :width: 650 Action Buttons ~~~~~~~~~~~~~~ +There are several buttons on the bottom left of every tab in the interface. These are: + Settings Opens the :ref:`Settings <interface-indirect-settings>` GUI which allows you to customize the settings for the Indirect interfaces. @@ -44,968 +45,4 @@ Manage Directories Opens the Manage Directories dialog allowing you to change your search directories and default save directory and enable/disable data archive search. - -Elwin ------ - -Provides an interface for the :ref:`ElasticWindow <algm-ElasticWindow>` -algorithm, with the option of selecting the range to integrate over as well as -the background range. An on-screen plot is also provided. - -For workspaces that have a sample log or have a sample log file available in the -Mantid data search paths that contains the sample environment information the -ELF workspace can also be normalised to the lowest temperature run in the range -of input files. - -.. interface:: Data Analysis - :width: 450 - :widget: tabElwin - -Elwin Options -~~~~~~~~~~~~~ - -Input File - Specify a range of input files that are either reduced (*_red.nxs*) or - :math:`S(Q, \omega)`. - -Group Input - The :ref:`ElasticWindowMultiple <algm-ElasticWindowMultiple>` algorithm is performed on the input files and returns a group - workspace as the output. This option, if unchecked, will ungroup these output workspaces. - -Load History - If unchecked the input workspace will be loaded without it's history. - -Integration Range - The energy range over which to integrate the values. - -Background Subtraction - If checked a background will be calculated and subtracted from the raw data. - -Background Range - The energy range over which a background is calculated which is subtracted from - the raw data. - -Normalise to Lowest Temp - If checked the raw files will be normalised to the run with the lowest - temperature, to do this there must be a valid sample environment entry in the - sample logs for each of the input files. - -SE log name - The name of the sample environment log entry in the input files sample logs - (defaults to ‘sample’). - -SE log value - The value to be taken from the "SE log name" data series (defaults to the - specified value in the instrument parameters file, and in the absence of such - specification, defaults to "last value") - -Preview File - The workspace currently active in the preview plot. - -Spectrum - Changes the spectrum displayed in the preview plot. - -Plot Current Preview - Plots the currently selected preview plot in a separate external window - -Run - Runs the processing configured on the current tab. - -Plot Spectra - If enabled, it will plot the selected workspace indices in the selected output workspace. - -Save Result - Saves the result in the default save directory. - -.. _elwin-example-workflow: - -Elwin Example Workflow -~~~~~~~~~~~~~~~~~~~~~~ -The Elwin tab operates on ``_red`` and ``_sqw`` files. The files used in this workflow can -be produced using the run numbers 104371-104375 on the -:doc:`Indirect Data Reduction <Indirect Data Reduction>` interface in the ISIS Energy -Transfer tab. The instrument used to produce these files is OSIRIS, the analyser is graphite -and the reflection is 002. - -1. Untick the **Load History** checkbox next to the file selector if you want to load your data - without history. - -2. Click **Browse** and select the files ``osiris104371_graphite002_red``, - ``osiris104372_graphite002_red``, ``osiris104373_graphite002_red``, ``osiris104374_graphite002_red`` - and ``osiris104375_graphite002_red``. Load these files and they will be plotted in the mini-plot - automatically. - -3. The workspace and spectrum displayed in the mini-plot can be changed using the combobox and - spinbox seen directly above the mini-plot. - -4. You may opt to change the x range of the mini-plot by changing the **Integration Range**, or - by sliding the blue lines seen on the mini-plot using the cursor. For the purpose of this - demonstration, use the default x range. - -5. Tick **Normalise to Lowest Temp**. This option will produce an extra workspace with end suffix - _elt. However, for this to work the input workspaces must have a temperature. See the - description above for more information. - -6. Click **Plot Current Preview** if you want a larger plot of the mini-plot. - -7. Click **Run** and wait for the interface to finish processing. This should generate four - workspaces ending in _eq, _eq2, _elf and _elt. - -8. In the **Output** section, select the workspace ending with _eq and then choose some workspace - indices (e.g. 0-2,4). Click **Plot Spectra** to plot the spectrum from the selected workspace. - -9. Choose a default save directory and then click **Save Result** to save the output workspaces. - The workspace ending in _eq will be used in the :ref:`msdfit-example-workflow`. - - -MSD Fit -------- - -Given either a saved NeXus file or workspace generated using the Elwin tab, this -tab fits :math:`intensity` vs. :math:`Q` with one of three functions for each -run specified to give the Mean Square Displacement (MSD). It then plots the MSD -as function of run number. This is done by means of the -:ref:`QENSFitSequential <algm-QENSFitSequential>` algorithm. - -MSDFit searches for the log files named <runnumber>_sample.txt in your chosen -raw file directory (the name ‘sample’ is for OSIRIS). These log files will exist -if the correct temperature was loaded using SE-log-name in the Elwin tab. If they -exist the temperature is read and the MSD is plotted versus temperature; if they do -not exist the MSD is plotted versus run number (last 3 digits). - -The fitted parameters for all runs are in _msd_Table and the <u2> in _msd. To -run the Sequential fit a workspace named <inst><first-run>_to_<last-run>_eq is -created of :math:`intensity` v. :math:`Q` for all runs. A contour or 3D plot of -this may be of interest. - -A sequential fit is run by clicking the Run button at the bottom of the tab, a -single fit can be done using the Fit Single Spectrum button underneath the -preview plot. - -The :ref:`Peters model <func-MsdPeters>` [1] reduces to a :ref:`Gaussian <func-MsdGauss>` at large -(towards infinity) beta. The :ref:`Yi Model <func-MsdYi>` [2] reduces to a :ref:`Gaussian <func-MsdGauss>` at sigma -equal to zero. - -.. interface:: Data Analysis - :width: 450 - :widget: tabMSD - -MSD Fit Options -~~~~~~~~~~~~~~~ - -Sample - A file with extension *_eq.nxs* that has been created using the Elwin tab with an :math:`x` axis of - :math:`Q`. Alternatively, a workspace may be provided. - -Single Input/Multiple Input - Choose between loading a single workspace or multiple workspaces. - -Function Browser - This is used to decide the details of your fit including the fit type and minimizer used. - -Mini Plots - The top plot displays the sample data, guess and fit. The bottom plot displays the difference between - the sample data and fit. It is possible to un-dock these plots. - -Plot Spectrum - Changes the spectrum displayed in the mini plots. - -Fit Single Spectrum - This will Fit a single spectrum selected by the neighboring Plot Spectrum spinbox. - -Plot Current Preview - Plots the currently selected preview plot in a separate external window - -Plot Guess - This will a plot a guess of your fit based on the information selected in the Function Browser. - -Fit Spectra - Choose a range or discontinuous list of spectra to be fitted. - -Mask X Range - Energy ranges may be excluded from a fit by selecting a spectrum next to the ‘Mask X Range of Spectrum’ label - and then providing a comma-separated list of pairs, where each pair designates a range to exclude from the fit. - -Run - Runs the processing configured on the current tab. - -Plot - Plots the selected parameter stored in the result workspace. - -Save Result - Saves the workspaces from the *_Results* group workspace in the default save directory. - -.. seealso:: Common options are detailed in the :ref:`qens-fitting-features` section. - -.. seealso:: Sequential fitting is available, options are detailed in the :ref:`sequential-fitting-section` section. - -.. _msdfit-example-workflow: - -MSD Fit Example Workflow -~~~~~~~~~~~~~~~~~~~~~~~~ -The MSD Fit tab operates on ``_eq`` files. The files used in this workflow are produced on the Elwin -tab as seen in the :ref:`elwin-example-workflow`. - -1. Click **Browse** and select the file ``osi104371-104375_graphite002_red_elwin_eq``. Load this - file and it will be automatically plotted in the upper mini-plot. - -2. Change the **Plot Spectrum** spinbox seen underneath the mini-plots to change the spectrum displayed - in the upper mini-plot. - -3. Change the **EndX** variable to be around 0.8 in order to change the Q range over which the fit shall - take place. Alternatively, drag the **EndX** blue line seen on the mini-plot using the cursor. - -4. Choose the **Fit Type** to be Gaussian. The parameters for this function can be seen if you - expand the row labelled **f0-MsdGauss**. Choose appropriate starting values for these parameters. - When you begin to edit parameters in addition to being able to change the value of the parameter there are two additional options. - Clicking on the button with `...` will bring up more options to set constraints and ties on the parameters. The checkbox will toggle - whether the parameter is local or global. - -5. Tick **Plot Guess** to get a prediction of what your fit will look like. - -6. Click **Run** and wait for the interface to finish processing. This should generate a - _Parameters table workspace and two group workspaces with end suffixes _Results and - _Workspaces. The mini-plots should also update, with the upper plot displaying the - calculated fit and the lower mini-plot displaying the difference between the input data and the - fit. - -7. Alternatively, you can click **Fit Single Spectrum** to perform a fit only for the spectrum - currently displayed in the upper mini-plot. Do not click this for the purposes of this - demonstration. - -8. In the **Output** section, select the **Msd** parameter and then click **Plot**. This plots the - Msd parameter which can be found within the _Results group workspace. - -Go to the :ref:`iqt-example-workflow`. - - -I(Q, t) -------- - -Given sample and resolution inputs, carries out a fit as per the theory detailed -in the :ref:`TransformToIqt <algm-TransformToIqt>` algorithm. - -.. interface:: Data Analysis - :width: 450 - :widget: tabIqt - -I(Q, t) Options -~~~~~~~~~~~~~~~ - -Sample - Either a reduced file (*_red.nxs*) or workspace (*_red*) or an :math:`S(Q, - \omega)` file (*_sqw.nxs*) or workspace (*_sqw*). - -Resolution - Either a resolution file (_res.nxs) or workspace (_res) or an :math:`S(Q, - \omega)` file (*_sqw.nxs*) or workspace (*_sqw*). - -ELow, EHigh - The rebinning range. - -SampleBinning - The number of neighbouring bins are summed. - -Symmetric Energy Range - Untick to allow an asymmetric energy range. - -Spectrum - Changes the spectrum displayed in the preview plot. - -Plot Current Preview - Plots the currently selected preview plot in a separate external window - -Calculate Errors - The calculation of errors using a Monte Carlo implementation can be skipped by unchecking - this option. - -Number Of Iterations - The number of iterations to perform in the Monte Carlo routine for error calculation - in I(Q,t). - -Run - Runs the processing configured on the current tab. - -Plot Spectra - If enabled, it will plot the selected workspace indices in the selected output workspace. - -Plot Tiled - It will plot a tiled plot containing the selected workspace indices. It accessed via the down - arrow on the **Plot Spectra** button. - -Save Result - Saves the result workspace in the default save directory. - -.. _iqt-example-workflow: - -I(Q, t) Example Workflow -~~~~~~~~~~~~~~~~~~~~~~~~ -The I(Q, t) tab allows ``_red`` and ``_sqw`` for it's sample file, and allows ``_red``, ``_sqw`` and -``_res`` for the resolution file. The sample file used in this workflow can be produced using the run -number 26176 on the :doc:`Indirect Data Reduction <Indirect Data Reduction>` interface in the ISIS -Energy Transfer tab. The resolution file is created in the ISIS Calibration tab using the run number -26173. The instrument used to produce these files is IRIS, the analyser is graphite -and the reflection is 002. - -1. Click **Browse** for the sample and select the file ``iris26176_graphite002_red``. Then click **Browse** - for the resolution and select the file ``iris26173_graphite002_res``. - -2. Change the **SampleBinning** variable to be 5. Changing this will calculate values for the **EWidth**, - **SampleBins** and **ResolutionBins** variables automatically by using the - :ref:`TransformToIqt <algm-TransformToIqt>` algorithm where the **BinReductionFactor** is given by the - **SampleBinning** value. The **SampleBinning** value must be low enough for the **ResolutionBins** to be - at least 5. A description of this option can be found in the :ref:`a-note-on-binning` section. - -3. Untick **Calculate Errors** if you do not want to calculate the errors for the output workspace which - ends with the suffix _iqt. - -4. Click **Run** and wait for the interface to finish processing. This should generate a workspace ending - with a suffix _iqt. - -5. In the **Output** section, select some workspace indices (e.g.0-2,4,6) for a tiled plot and then click - the down arrow on the **Plot Spectra** button before clicking **Plot Tiled**. - -6. Choose a default save directory and then click **Save Result** to save the _iqt workspace. - This workspace will be used in the :ref:`iqtfit-example-workflow`. - -.. _a-note-on-binning: - -A note on Binning -~~~~~~~~~~~~~~~~~ - -The bin width is determined by the energy range and the sample binning factor. The number of bins is automatically -calculated based on the **SampleBinning** specified. The width is determined by the width of the range divided -by the number of bins. - -The following binning parameters are not enterable by the user and are instead automatically calculated through -the :ref:`TransformToIqt <algm-TransformToIqt>` algorithm once a valid resolution file has been loaded. The calculated -binning parameters are displayed alongside the binning options: - -EWidth - The calculated bin width. - -SampleBins - The number of bins in the sample after rebinning. - -ResolutionBins - The number of bins in the resolution after rebinning. Typically this should be at - least 5 and a warning will be shown if it is less. - - -I(Q, t) Fit ------------ - -I(Q, t) Fit provides a simplified interface for controlling various fitting -functions (see the :ref:`Fit <algm-Fit>` algorithm for more info). The functions -are also available via the fit wizard. - -The fit types available for use in IqtFit are :ref:`Exponentials <func-ExpDecay>` and -:ref:`Stretched Exponential <func-StretchExp>`. - -.. interface:: Data Analysis - :width: 450 - :widget: tabIqtFit - -I(Q, t) Fit Options -~~~~~~~~~~~~~~~~~~~ - -Sample - Either a file (*_iqt.nxs*) or workspace (*_iqt*) that has been created using - the Iqt tab. - -Single Input/Multiple Input - Choose between loading a single workspace or multiple workspaces. - -Function Browser - This is used to decide the details of your fit including the fit type and minimizer used. Further options - are seen below. It is possible to un-dock this browser. - -Constrain Intensities - Check to ensure that the sum of the background and intensities is always equal - to 1. - -Make Beta Global - Check to use a multi-domain fitting function with the value of beta - constrained - the :ref:`IqtFitSimultaneous <algm-IqtFitSimultaneous>` will be - used to perform this fit. - -Extract Members - If checked, each individual member of the fit (e.g. exponential functions), will - be extracted. - -Mini Plots - The top plot displays the sample data, guess and fit. The bottom plot displays the difference between - the sample data and fit. It is possible to un-dock these plots. - -Plot Spectrum - Changes the spectrum displayed in the mini plots. - -Fit Single Spectrum - This will Fit a single spectrum selected by the neighboring Plot Spectrum spinbox. - -Plot Current Preview - Plots the currently selected preview plot in a separate external window - -Plot Guess - This will a plot a guess of your fit based on the information selected in the Function Browser. - -Fit Spectra - Choose a range or discontinuous list of spectra to be fitted. - -Mask X Range - Energy ranges may be excluded from a fit by selecting a spectrum next to the ‘Mask X Range of Spectrum’ label - and then providing a comma-separated list of pairs, where each pair designates a range to exclude from the fit. - -Run - Runs the processing configured on the current tab. - -Plot - Plots the selected parameter stored in the result (or PDF) workspace. - -Edit Result - Allows you to replace values within your *_Results* workspace using the :ref:`IndirectReplaceFitResult <algm-IndirectReplaceFitResult>` - algorithm. See below for more detail. - -Save Result - Saves the workspaces from the *_Results* group workspace in the default save directory. - -.. seealso:: Common options are detailed in the :ref:`qens-fitting-features` section. - -.. seealso:: Sequential fitting is available, options are detailed in the :ref:`sequential-fitting-section` section. - -.. _iqtfit-example-workflow: - -I(Q, t) Fit Example Workflow -~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -The I(Q, t) Fit tab operates on ``_iqt`` files. The files used in this workflow are produced on the -I(Q, t) tab as seen in the :ref:`iqt-example-workflow`. - -1. Click **Browse** and select the file ``irs26176_graphite002_iqt``. - -2. Change the **EndX** variable to be around 0.2 in order to change the time range. Alternatively, drag - the **EndX** blue line seen on the upper mini-plot using the cursor. - -3. Choose the number of **Exponentials** to be 1. Select a **Flat Background**. - -4. Change the **Fit Spectra** to go from 0 to 7. This will ensure that only the spectra within the input - workspace with workspace indices between 0 and 7 are fitted. - -5. Click **Run** and wait for the interface to finish processing. This should generate a - _Parameters table workspace and two group workspaces with end suffixes _Results and - _Workspaces. The mini-plots should also update, with the upper plot displaying the - calculated fit and the lower mini-plot displaying the difference between the input data and the - fit. - -6. In the **Output** section, you can choose which parameter you want to plot. - -7. Click **Fit Single Spectrum** to produce a fit result for the first spectrum. - -8. In the **Output** section, click **Edit Result** and then select the _Result workspace containing - multiple fits (1), and in the second combobox select the _Result workspace containing the single fit - (2). Choose an output name and click **Replace Fit Result**. This will replace the corresponding fit result - in (1) with the fit result found in (2). See the :ref:`IndirectReplaceFitResult <algm-IndirectReplaceFitResult>` - algorithm for more details. Note that the output workspace is inserted into the group workspace in which - (1) is found. - -Go to the :ref:`convfit-example-workflow`. - -Conv Fit --------- - -ConvFit provides a simplified interface for controlling -various fitting functions (see the :ref:`Fit <algm-Fit>` algorithm for more -info). The functions are also available via the fit wizard. - -Additionally, in the bottom-right of the interface there are options for doing a -sequential fit. This is where the program loops through each spectrum in the -input workspace, using the fitted values from the previous spectrum as input -values for fitting the next. This is done by means of the -:ref:`ConvolutionFitSequential <algm-ConvolutionFitSequential>` algorithm. - -A sequential fit is run by clicking the Run button at the bottom of the tab, a -single fit can be done using the Fit Single Spectrum button underneath the -preview plot. - -The fit types available in ConvFit are One :ref:`Lorentzian <func-Lorentzian>`, Two Lorentzian, -:ref:`TeixeiraWater (SQE) <func-TeixeiraWaterSQE>`, :ref:`InelasticDiffSphere <func-InelasticDiffSphere>`, -:ref:`InelasticDiffRotDiscreteCircle <func-InelasticDiffRotDiscreteCircle>`, :ref:`ElasticDiffSphere <func-ElasticDiffSphere>`, -:ref:`ElasticDiffRotDiscreteCircle <func-ElasticDiffRotDiscreteCircle>` and :ref:`StretchedExpFT <func-StretchedExpFT>`. - -.. interface:: Data Analysis - :width: 450 - :widget: tabConvFit - -Conv Fit Options -~~~~~~~~~~~~~~~~ - -.. seealso:: Common options are detailed in the :ref:`qens-fitting-features` section. - -.. seealso:: Sequential fitting is available, options are detailed in the :ref:`sequential-fitting-section` section. - -Sample - Either a reduced file (*_red.nxs*) or workspace (*_red*) or an :math:`S(Q, - \omega)` file (*_sqw.nxs*, *_sqw.dave*) or workspace (*_sqw*). - -Resolution - Either a resolution file (_res.nxs) or workspace (_res) or an :math:`S(Q, - \omega)` file (*_sqw.nxs*, *_sqw.dave*) or workspace (*_sqw*). - -Single Input/Multiple Input - Choose between loading a single workspace or multiple workspaces. - -Function Browser - This is used to decide the details of your fit including the fit type and minimizer used. Further options - are seen below. It is possible to un-dock this browser. - -Use Delta Function - Found under 'Custom Function Groups'. Enables use of a delta function. - -Extract Members - If checked, each individual member of the fit (e.g. exponential functions), will - be extracted into a <result_name>_Members group workspace. - -Use Temperature Correction - Adds the custom user function for temperature correction to the fit function. - -Background Options - Flat Background: Adds a flat background to the composite fit function. Linear Background: Adds a linear - background to the composite fit function. - -Mini Plots - The top plot displays the sample data, guess and fit. The bottom plot displays the difference between - the sample data and fit. It is possible to un-dock these plots. - -Plot Spectrum - Changes the spectrum displayed in the mini plots. - -Fit Single Spectrum - This will Fit a single spectrum selected by the neighboring Plot Spectrum spinbox. - -Plot Current Preview - Plots the currently selected preview plot in a separate external window - -Plot Guess - This will a plot a guess of your fit based on the information selected in the Function Browser. - -Fit Spectra - Choose a range or discontinuous list of spectra to be fitted. - -Mask X Range - Energy ranges may be excluded from a fit by selecting a spectrum next to the ‘Mask X Range of Spectrum’ label - and then providing a comma-separated list of pairs, where each pair designates a range to exclude from the fit. - -Run - Runs the processing configured on the current tab. - -Plot - Plots the selected parameter stored in the result (or PDF) workspace. - -Edit Result - Allows you to replace values within your *_Results* workspace using the :ref:`IndirectReplaceFitResult <algm-IndirectReplaceFitResult>` - algorithm. See below for more detail. - -Save Result - Saves the workspaces from the *_Results* group workspace in the default save directory. - -.. _convfit-example-workflow: - -ConvFit Example Workflow -~~~~~~~~~~~~~~~~~~~~~~~~ -The Conv Fit tab allows ``_red`` and ``_sqw`` for its sample file, and allows ``_red``, ``_sqw`` and -``_res`` for the resolution file. The sample file used in this workflow can be produced using the run -number 26176 on the :doc:`Indirect Data Reduction <Indirect Data Reduction>` interface in the ISIS -Energy Transfer tab. The resolution file is created in the ISIS Calibration tab using the run number -26173. The instrument used to produce these files is IRIS, the analyser is graphite -and the reflection is 002. - -1. Click **Browse** for the sample and select the file ``iris26176_graphite002_red``. Then click **Browse** - for the resolution and select the file ``iris26173_graphite002_res``. - -2. Choose the **Fit Type** to be One Lorentzian. Tick the **Delta Function** checkbox. Set the background - to be a **Flat Background**. - -3. Expand the variables called **f0-Lorentzian** and **f1-DeltaFunction**. To tie the delta functions Centre - to the PeakCentre of the Lorentzian, right click on the Centre parameter and go to Tie->Custom Tie and then - enter f0.PeakCentre. - -4. Tick **Plot Guess** to get a prediction of what your fit will look like. - -5. Click **Run** and wait for the interface to finish processing. This should generate a - _Parameters table workspace and two group workspaces with end suffixes _Results and - _Workspaces. The mini-plots should also update, with the upper plot displaying the - calculated fit and the lower mini-plot displaying the difference between the input data and the - fit. - -6. Choose a default save directory and then click **Save Result** to save the _result workspaces - found inside of the group workspace ending with _Results. The saved workspace will be used in - the :ref:`fqfit-example-workflow`. - -Theory -~~~~~~ - -For more on the theory of Conv Fit see the :ref:`ConvFitConcept` concept page. - -F(Q) Fit --------- - -One of the models used to interpret diffusion is that of jump diffusion in which -it is assumed that an atom remains at a given site for a time :math:`\tau`; and -then moves rapidly, that is, in a time negligible compared to :math:`\tau`. - -This interface can be used for a jump diffusion fit as well as fitting across -EISF. This is done by means of the -:ref:`QENSFitSequential <algm-QENSFitSequential>` algorithm. - -The fit types available in F(Q)Fit are :ref:`ChudleyElliot <func-ChudleyElliot>`, :ref:`HallRoss <func-Hall-Ross>`, -:ref:`FickDiffusion <func-FickDiffusion>`, :ref:`TeixeiraWater <func-TeixeiraWater>`, :ref:`EISFDiffCylinder <func-EISFDiffCylinder>`, -:ref:`EISFDiffSphere <func-EISFDiffSphere>` and :ref:`EISFDiffSphereAlkyl <func-EISFDiffSphereAlkyl>`. - -.. interface:: Data Analysis - :width: 450 - :widget: tabJumpFit - - -F(Q) Fit Options -~~~~~~~~~~~~~~~~ - -Sample - A sample workspace created with either ConvFit or Quasi. - -Single Input/Multiple Input - Choose between loading a single workspace or multiple workspaces. - -Fit Parameter - This allows you to select the type of parameter displayed in the neighbouring combobox to its right (see option below). - The allowed types are 'Width' and 'EISF'. Changing this combobox will also change the available Fit types in the Function - Browser. - -Width/EISF - Next to the 'Fit Parameter' menu, will be either a 'Width' or 'EISF' menu, depending on which was selected. - This menu can be used to select the specific width/EISF parameter to be fit. Selecting one of these parameters will automatically - set the active spectrum index of the loaded workspace in which this parameter is located. - -Function Browser - This is used to decide the details of your fit including the fit type and minimizer used. Further options - are seen below. It is possible to un-dock this browser. - -Mini Plots - The top plot displays the sample data, guess and fit. The bottom plot displays the difference between - the sample data and fit. It is possible to un-dock these plots. - -Plot Spectrum - Changes the spectrum displayed in the mini plots. - -Fit Single Spectrum - This will Fit a single spectrum selected by the neighboring Plot Spectrum spinbox. - -Plot Current Preview - Plots the currently selected preview plot in a separate external window - -Plot Guess - This will a plot a guess of your fit based on the information selected in the Function Browser. - -Fit Spectra - Choose a range or discontinuous list of spectra to be fitted. - -Mask X Range - Energy ranges may be excluded from a fit by selecting a spectrum next to the ‘Mask X Range of Spectrum’ label - and then providing a comma-separated list of pairs, where each pair designates a range to exclude from the fit. - -Run - Runs the processing configured on the current tab. - -Plot - Plots the selected parameter stored in the result workspace. - -Save Result - Saves the workspaces from the *_Results* group workspace in the default save directory. - -.. seealso:: Common options are detailed in the :ref:`qens-fitting-features` section. - -.. _fqfit-example-workflow: - -F(Q) Fit Example Workflow -~~~~~~~~~~~~~~~~~~~~~~~~~ -The F(Q) Fit tab operates on ``_result`` files which can be produced on the ConvFit tab. The -sample file used in this workflow is produced on the Conv Fit tab as seen in the -:ref:`convfit-example-workflow`. - -1. Click **Browse** and select the file ``irs26176_graphite002_conv_Delta1LFitF_s0_to_9_Result``. - -2. Change the mini-plot data by choosing the type of **Fit Parameter** you want to display. For the - purposes of this demonstration select **EISF**. The combobox immediately to the right can be used to - choose which EISF you want to see in the mini-plot. In this example there is only one available. - -3. Change the **Fit Parameter** back to **Width**. - -4. Choose the **Fit Type** to be TeixeiraWater. - -5. Click **Run** and wait for the interface to finish processing. This should generate a - _Parameters table workspace and two group workspaces with end suffixes _Results and - _Workspaces. The mini-plots should also update, with the upper plot displaying the - calculated fit and the lower mini-plot displaying the difference between the input data and the - fit. - -6. In the **Output** section, you can choose which parameter you want to plot. In this case the plotting - option is disabled as the output workspace ending in _Result only has one data point to plot. - - -.. _qens-fitting-features: - -QENS Fitting Interfaces Features --------------------------------- - -There are four QENS fitting interfaces: - -* MSD Fit -* I(Q,t) Fit, -* Conv Fit -* F(Q) - -These fitting interfaces share common features, with a few unique options in each. - -Single & Multiple Input -~~~~~~~~~~~~~~~~~~~~~~~ - -Each interface provides the option to choose between selecting one or multiple data files to be fit. -The selected mode can be changed by clicking either the 'Single Input' tab or 'Multiple Input' tab at the the top -of the interface to switch between selecting one or multiple data files respectively. -Data may either be provided as a file, or selected from workspaces which have already been loaded. - -When selecting 'Multiple Input', a table along with two buttons 'Add Workspace' and 'Remove' will be displayed. -Clicking 'Add Workspace' will allow you to add a new data-set to be fit (this will bring up a menu allowing you -to select a file/workspace and the spectra to load). Once data has been loaded, it will be displayed in the table. -Highlighting data in the table and selecting 'Remove' will allow you to remove data from the fit. Above the preview -plots will be a drop-down menu with which you can select the active data-set, which will be shown in the plots. - -Sequential and Simultaneous fits -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -There are options to fit your selected spectra either Sequentially or Simultaneously. - -A sequential fit will fit each spectra -one after another. By defaut this will use the end values of one fit as the starting values of the next. This behaviour can be toggled -using the sequential/individual option. - -A Simultaneous fit will fit all the selected spectra against one cost function. The primary advantage of this method is that if there are -parameters which are expected to be constant across the data range they can be tied across all the spectra. - -Fit Function -~~~~~~~~~~~~ - -Under 'Fit Function', you can view the selected model and associated parameters as well as make modifications. - -There are two modes which can be used to select functions. The default version allows easy selection of the most commonly used function models and options. -Parameters may be tied by right-clicking on a parameter and selecting either 'Tie > To Function' when creating a tie -to a parameter of the same name in a different function or by selecting 'Tie > Custom Tie' to tie to parameters of -different names and for providing mathematical expressions. Parameters can be constrained by right-clicking and -using the available options under 'Constrain'. - -If more fine grained control is needed selecting see full function will instead display the full function in the generic function browser. -This generic browser functions in a very similar way to the one in :ref:`Multi-dataset Fitting Interface <Multi-dataset-Fitting-Interface>`. - -Upon performing a fit, the parameter values will be updated here to display the result of the fit for the selected -spectrum. - -Settings -~~~~~~~~ -Fitting - Controls whether to do a sequential or simultaneous fit. - -Max Iterations - The maximum number of iterations used to perform the fit of each spectrum. - -Minimizer - The minimizer which will be used in the fit (defaults to Levenberg-Marquadt). - -Cost function - The cost function to be used in the fit (defaults to Least Squares). - -Evaluate Function As - The way the function is evaluated on histogram data sets. If value is “CentrePoint†then function is evaluated at centre of each bin. If it is “Histogram†then function is integrated within the bin and the integrals returned. - -Fit Type - Only available in sequential fits. Controls whether each fit is initialised from the end values of the previous fit. - -Preview Plots -~~~~~~~~~~~~~ - -Two preview plots are included in each of the fitting interfaces. The top preview plot displays the sample, guess -and fit curves. The bottom preview plot displays the difference curve. - -The preview plots will display the curves for the selected spectrum ('Plot Spectrum') of the selected data-set -(when in multiple input mode, a drop-down menu will be available above the plots to select the active data-set). - -The 'Plot Spectrum' option can be used to select the active/displayed spectrum. - -A button labelled 'Fit Single Spectrum' is found under the preview plots and can be used to perform a fit of the -selected specturm. - -'Plot Current Preview' can be used to plot the sample, fit and difference curves of the selected spectrum in -a separate plotting window. - -The 'Plot Guess' check-box can be used to enable/disable the guess curve in the top preview plot. - -Output -~~~~~~ - -The results of the fit may be plotted and saved under the 'Output' section of the fitting interfaces. - -Next to the 'Plot' label, you can select a parameter to plot and then click 'Plot' to plot it with error -bars across the fit spectra (if multiple data-sets have been used, a separate plot will be produced for each data-set). -The 'Plot Output' options will be disabled after a fit if there is only one data point for the parameters. - -During a sequential fit, the parameters calculated for one spectrum become the start parameters for the next spectrum to be fitted. -Although this normally yields better parameter values for the later spectra, it can also lead to poorly fitted parameters if the -next spectrum is not 'related' to the previous spectrum. It may be useful to replace this poorly fitted spectrum with the results -from a single fit using the 'Edit Result' option. -Clicking the 'Edit Result' button will allow you to modify the data within your *_Results* workspace using results -produced from a singly fit spectrum. See the algorithm :ref:`IndirectReplaceFitResult <algm-IndirectReplaceFitResult>`. - -Clicking the 'Save Result' button will save the result of the fit to your default save location. - - -Bayesian (FABADA minimizer) ---------------------------- - -There is the option to perform Bayesian data analysis on the I(Q, t) Fit ConvFit -tabs on this interface by using the :ref:`FABADA` fitting minimizer, however in -order to to use this you will need to use better starting parameters than the -defaults provided by the interface. - -You may also experience issues where the starting parameters may give a reliable -fit on one spectra but not others, in this case the best option is to reduce -the number of spectra that are fitted in one operation. - -In both I(Q, t) Fit and ConvFit the following options are available when fitting -using FABADA: - -Output Chain - Select to enable output of the FABADA chain when using FABADA as the fitting - minimizer. - -Chain Length - Number of further steps carried out by fitting algorithm once parameters have - converged (see *ChainLength* is :ref:`FABADA` documentation) - -Convergence Criteria - The minimum variation in the cost function before the parameters are - considered to have converged (see *ConvergenceCriteria* in :ref:`FABADA` - documentation) - -Acceptance Rate - The desired percentage acceptance of new parameters (see *JumpAcceptanceRate* - in :ref:`FABADA` documentation) - -The FABADA minimizer can output a PDF group workspace when the PDF option is ticked. If this happens, -then it is possible to plot this PDF data using the output options at the bottom of the tabs. - -.. _sequential-fitting-section: - -Sequential Fitting ------------------- - -Three of the fitting interfaces allow sequential fitting of several spectra: - -* MSD Fit -* I(Q, T) Fit -* ConvFit - -At the bottom of the interface there are options for doing a -sequential fit. This is where the program loops through each spectrum in the -input workspace, using the fitted values from the previous spectrum as input -values for fitting the next. This is done by means of the -:ref:`IqtFitSequential <algm-IqtFitSequential>` algorithm. - -A sequential fit is run by clicking the Run button seen just above the output -options, a single fit can be done using the Fit Single Spectrum button underneath -the preview plot. - -Spectrum Selection -~~~~~~~~~~~~~~~~~~ - -Below the preview plots, the spectra to be fit can be selected. The 'Fit Spectra' drop-down menu allows for -selecting either 'Range' or 'String'. If 'Range' is selected, you are able to select a range of spectra to fit by -providing the upper and lower bounds. If 'String' is selected you can provide the spectra to fit in a text form. -When selecting spectra using text, you can use '-' to identify a range and ',' to separate each spectrum/range. - -:math:`X`-Ranges may be excluded from the fit by selecting a spectrum next to the 'Mask Bins of Spectrum' label and -then providing a comma-separated list of pairs, where each pair designates a range to exclude from the fit. - -ConvFit fitting model ---------------------- - -The model used to perform fitting in ConvFit is described in the following tree, note that -everything under the Model section is optional and determined by the *Fit Type* -and *Use Delta Function* options in the interface. - -- :ref:`CompositeFunction <func-CompositeFunction>` - - - :ref:`LinearBackground <func-LinearBackground>` - - - :ref:`Convolution <func-Convolution>` - - - Resolution - - - Model (:ref:`CompositeFunction <func-CompositeFunction>`) - - - DeltaFunction - - - :ref:`ProductFunction <func-ProductFunction>` (One Lorentzian) - - - :ref:`Lorentzian <func-Lorentzian>` - - - Temperature Correction - - - :ref:`ProductFunction <func-ProductFunction>` (Two Lorentzians) - - - :ref:`Lorentzian <func-Lorentzian>` - - - Temperature Correction - - - :ref:`ProductFunction <func-ProductFunction>` (InelasticDiffSphere) - - - :ref:`Inelastic Diff Sphere <func-DiffSphere>` - - - Temperature Correction - - - :ref:`ProductFunction <func-ProductFunction>` (InelasticDiffRotDiscreteCircle) - - - :ref:`Inelastic Diff Rot Discrete Circle <func-DiffRotDiscreteCircle>` - - - Temperature Correction - - - :ref:`ProductFunction <func-ProductFunction>` (ElasticDiffSphere) - - - :ref:`Elastic Diff Sphere <func-DiffSphere>` - - - Temperature Correction - - - :ref:`ProductFunction <func-ProductFunction>` (ElasticDiffRotDiscreteCircle) - - - :ref:`Elastic Diff Rot Discrete Circle <func-DiffRotDiscreteCircle>` - - - Temperature Correction - - - :ref:`ProductFunction <func-ProductFunction>` (StretchedExpFT) - - - :ref:`StretchedExpFT <func-StretchedExpFT>` - - - Temperature Correction - -The Temperature Correction is a :ref:`UserFunction <func-UserFunction>` with the -formula :math:`((x * 11.606) / T) / (1 - exp(-((x * 11.606) / T)))` where -:math:`T` is the temperature in Kelvin. - -Simultaneous Fitting -~~~~~~~~~~~~~~~~~~~~ - - - -**References** - -1. Peters & Kneller, Journal of Chemical Physics, 139, 165102 (2013) -2. Yi et al, J Phys Chem B 116, 5028 (2012) - - .. categories:: Interfaces Indirect diff --git a/docs/source/interfaces/Indirect Fitting.rst b/docs/source/interfaces/Indirect Fitting.rst new file mode 100644 index 00000000000..a34b44eb091 --- /dev/null +++ b/docs/source/interfaces/Indirect Fitting.rst @@ -0,0 +1,487 @@ +.. _QENS-fitting-ref: + +QENS Fitting +============ + +.. contents:: Table of Contents + :local: + +.. figure:: ../images/ConvFitFull.png + :height: 400px + :align: center + +There are four QENS fitting interfaces: + +* MSD Fit +* I(Q,t) Fit, +* Conv Fit +* F(Q) + +These fitting interfaces share common features, with a few unique options in each. + +Single & Multiple Input +~~~~~~~~~~~~~~~~~~~~~~~ + +.. figure:: ../images/ConvFitDataSelection.png + :height: 200px + :align: center + +Each interface provides the option to choose between selecting one or multiple data files to be fit. +The selected mode can be changed by clicking either the 'Single Input' tab or 'Multiple Input' tab at the the top +of the interface to switch between selecting one or multiple data files respectively. +Data may either be provided as a file, or selected from workspaces which have already been loaded. + +When selecting 'Multiple Input', a table along with two buttons 'Add Workspace' and 'Remove' will be displayed. +Clicking 'Add Workspace' will allow you to add a new data-set to be fit (this will bring up a menu allowing you +to select a file/workspace and the spectra to load). Once data has been loaded, it will be displayed in the table. +Highlighting data in the table and selecting 'Remove' will allow you to remove data from the fit. Above the preview +plots will be a drop-down menu with which you can select the active data-set, which will be shown in the plots. + +Sequential and Simultaneous fits +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +There are options to fit your selected spectra either Sequentially or Simultaneously. + +A :ref:`sequential fit <algm-IqtFitSequential>` will fit each spectra one after another. By default this will use the end values of one fit as the starting values of the next. This behaviour can be toggled +using the sequential/individual option. + +A :ref:`simultaneous fit <algm-IqtFitSimultaneous>` will fit all the selected spectra against one cost function. The primary advantage of this method is that if there are +parameters which are expected to be constant across the data range they can be tied across all the spectra. This leads to these parameters being +fitted with better statistics and hence reduced errors. + +Fit Function +~~~~~~~~~~~~ + +.. figure:: ../images/ConvFitFunctionSelection.png + :height: 300px + :align: left + +Under 'Fit Function', you can view the selected model and associated parameters as well as make modifications. + +There are two modes which can be used to select functions. The default version allows easy selection of the most commonly used function models. The options +in this mode differ for each of the four fitting tabs so more detailed information is given in the specific sections below. The other mode, which may be switched to +bu ticking the `See full function` box, displays the generic function browser in which any function model can be specified. +This generic browser functions in a very similar way to the one in :ref:`Multi-dataset Fitting Interface <Multi-dataset-Fitting-Interface>`. + +Parameters may be tied by right-clicking on a parameter and selecting either 'Tie > To Function' when creating a tie +to a parameter of the same name in a different function or by selecting 'Tie > Custom Tie' to tie to parameters of +different names and for providing mathematical expressions. Parameters can be constrained by right-clicking and +using the available options under 'Constrain'. + +Upon performing a fit, the parameter values will be updated here to display the result of the fit for the selected +spectrum. + +Settings +~~~~~~~~ +The bottom half of the Fit Function section contains a table of settings which control what sort of fit is done. These are: + +Fitting + Controls whether to do a sequential or simultaneous fit. + +Max Iterations + The maximum number of iterations used to perform the fit of each spectrum. + +Minimizer + The minimizer which will be used in the fit (defaults to Levenberg-Marquadt). + +Cost function + The cost function to be used in the fit (defaults to Least Squares). + +Evaluate Function As + The way the function is evaluated on histogram data sets. If value is “CentrePoint†then function is evaluated at centre of each bin. If it is “Histogram†then function is integrated within the bin and the integrals returned. + +Fit Type + Only available in sequential fits. Controls whether each fit is initialised from the end values of the previous fit. + +Preview Plots +~~~~~~~~~~~~~ + +.. figure:: ../images/ConvFitPlotPreview.png + :height: 300px + :align: left + +Two preview plots are included in each of the fitting interfaces. The top preview plot displays the sample, guess +and fit curves. The bottom preview plot displays the difference curve. + +The preview plots will display the curves for the selected spectrum ('Plot Spectrum') of the selected data-set +(when in multiple input mode, a drop-down menu will be available above the plots to select the active data-set). + +The 'Plot Spectrum' option can be used to select the active/displayed spectrum. + +A button labelled 'Fit Single Spectrum' is found under the preview plots and can be used to perform a fit of the +selected specturm. + +'Plot Current Preview' can be used to plot the sample, fit and difference curves of the selected spectrum in +a separate plotting window. + +The 'Plot Guess' check-box can be used to enable/disable the guess curve in the top preview plot. + + +Spectrum Selection +~~~~~~~~~~~~~~~~~~ + +In MsdFit, IqtFit and ConvFit below the fit model selection and preview plots, the spectra to be fit can be selected. +The 'Fit Spectra' drop-down menu allows for selecting either 'Range' or 'String'. If 'Range' is selected, you are able to select a range of spectra to fit by +providing the upper and lower bounds. If 'String' is selected you can provide the spectra to fit in a text form. +When selecting spectra using text, you can use '-' to identify a range and ',' to separate each spectrum/range. + +:math:`X`-Ranges may be excluded from the fit by selecting a spectrum next to the 'Mask Bins of Spectrum' label and +then providing a comma-separated list of pairs, where each pair designates a range to exclude from the fit. + +Output +~~~~~~ + +The results of the fit may be plotted and saved under the 'Output' section of the fitting interfaces. + +Next to the 'Plot' label, you can select a parameter to plot and then click 'Plot' to plot it with error +bars across the fit spectra (if multiple data-sets have been used, a separate plot will be produced for each data-set). +The 'Plot Output' options will be disabled after a fit if there is only one data point for the parameters. + +During a sequential fit, the parameters calculated for one spectrum become the start parameters for the next spectrum to be fitted. +Although this normally yields better parameter values for the later spectra, it can also lead to poorly fitted parameters if the +next spectrum is not 'related' to the previous spectrum. It may be useful to replace this poorly fitted spectrum with the results +from a single fit using the 'Edit Result' option. +Clicking the 'Edit Result' button will allow you to modify the data within your *_Results* workspace using results +produced from a singly fit spectrum. See the algorithm :ref:`IndirectReplaceFitResult <algm-IndirectReplaceFitResult>`. + +Clicking the 'Save Result' button will save the result of the fit to your default save location. + +MSD Fit +------- + +Given either a saved NeXus file or workspace generated using the Elwin tab, this +tab fits :math:`intensity` vs. :math:`Q` with one of three functions for each +run specified to give the Mean Square Displacement (MSD). It then plots the MSD +as function of run number. This is done by means of the +:ref:`QENSFitSequential <algm-QENSFitSequential>` algorithm. + +MSDFit searches for the log files named <runnumber>_sample.txt in your chosen +raw file directory (the name ‘sample’ is for OSIRIS). These log files will exist +if the correct temperature was loaded using SE-log-name in the Elwin tab. If they +exist the temperature is read and the MSD is plotted versus temperature; if they do +not exist the MSD is plotted versus run number (last 3 digits). + +The fitted parameters for all runs are in _msd_Table and the <u2> in _msd. To +run the Sequential fit a workspace named <inst><first-run>_to_<last-run>_eq is +created of :math:`intensity` v. :math:`Q` for all runs. A contour or 3D plot of +this may be of interest. + +A sequential fit is run by clicking the Run button at the bottom of the tab, a +single fit can be done using the Fit Single Spectrum button underneath the +preview plot. A simultaneous fit may be done in a very similar fashion by changeing the Fit Type to Simultaneous +and the clicking run. + +The :ref:`Peters model <func-MsdPeters>` [1] reduces to a :ref:`Gaussian <func-MsdGauss>` at large +(towards infinity) beta. The :ref:`Yi Model <func-MsdYi>` [2] reduces to a :ref:`Gaussian <func-MsdGauss>` at sigma +equal to zero. + +.. interface:: Data Analysis + :width: 450 + :widget: tabMSD + +MSD Fit Example Workflow +~~~~~~~~~~~~~~~~~~~~~~~~ +The MSD Fit tab operates on ``_eq`` files. The files used in this workflow are produced on the Elwin +tab as seen in the :ref:`elwin-example-workflow`. + +1. Click **Browse** and select the file ``osi104371-104375_graphite002_red_elwin_eq``. Load this + file and it will be automatically plotted in the upper mini-plot. + +2. Change the **Plot Spectrum** spinbox seen underneath the mini-plots to change the spectrum displayed + in the upper mini-plot. + +3. Change the **EndX** variable to be around 0.8 in order to change the Q range over which the fit shall + take place. Alternatively, drag the **EndX** blue line seen on the mini-plot using the cursor. + +4. Choose the **Fit Type** to be Gaussian. The parameters for this function can be seen if you + expand the row labelled **f0-MsdGauss**. Choose appropriate starting values for these parameters. + When you begin to edit parameters in addition to being able to change the value of the parameter there are two additional options. + Clicking on the button with `...` will bring up more options to set constraints and ties on the parameters. The checkbox will toggle + whether the parameter is local or global. + +5. Tick **Plot Guess** to get a prediction of what your fit will look like. + +6. Click **Run** and wait for the interface to finish processing. This should generate a + _Parameters table workspace and two group workspaces with end suffixes _Results and + _Workspaces. The mini-plots should also update, with the upper plot displaying the + calculated fit and the lower mini-plot displaying the difference between the input data and the + fit. + +7. Alternatively, you can click **Fit Single Spectrum** to perform a fit only for the spectrum + currently displayed in the upper mini-plot. Do not click this for the purposes of this + demonstration. + +8. In the **Output** section, select the **Msd** parameter and then click **Plot**. This plots the + Msd parameter which can be found within the _Results group workspace. + +.. _msdfit-example-workflow: + +I(Q, t) Fit +----------- + +I(Q, t) Fit provides a simplified interface for controlling various fitting +functions (see the :ref:`Fit <algm-Fit>` algorithm for more info). The functions +are also available via the fit wizard. + +The fit types available for use in IqtFit are :ref:`Exponentials <func-ExpDecay>` and +:ref:`Stretched Exponential <func-StretchExp>`. + +.. interface:: Data Analysis + :width: 450 + :widget: tabIqtFit + +I(Q, t) Fit Example Workflow +~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +The I(Q, t) Fit tab operates on ``_iqt`` files. The files used in this workflow are produced on the +I(Q, t) tab as seen in the :ref:`iqt-example-workflow`. + +1. Click **Browse** and select the file ``irs26176_graphite002_iqt``. + +2. Change the **EndX** variable to be around 0.2 in order to change the time range. Alternatively, drag + the **EndX** blue line seen on the upper mini-plot using the cursor. + +3. Choose the number of **Exponentials** to be 1. Select a **Flat Background**. + +4. Change the **Fit Spectra** to go from 0 to 7. This will ensure that only the spectra within the input + workspace with workspace indices between 0 and 7 are fitted. + +5. Click **Run** and wait for the interface to finish processing. This should generate a + _Parameters table workspace and two group workspaces with end suffixes _Results and + _Workspaces. The mini-plots should also update, with the upper plot displaying the + calculated fit and the lower mini-plot displaying the difference between the input data and the + fit. + +6. In the **Output** section, you can choose which parameter you want to plot. + +7. Click **Fit Single Spectrum** to produce a fit result for the first spectrum. + +8. In the **Output** section, click **Edit Result** and then select the _Result workspace containing + multiple fits (1), and in the second combobox select the _Result workspace containing the single fit + (2). Choose an output name and click **Replace Fit Result**. This will replace the corresponding fit result + in (1) with the fit result found in (2). See the :ref:`IndirectReplaceFitResult <algm-IndirectReplaceFitResult>` + algorithm for more details. Note that the output workspace is inserted into the group workspace in which + (1) is found. + +Conv Fit +-------- + +ConvFit provides a simplified interface for controlling +various fitting functions (see the :ref:`Fit <algm-Fit>` algorithm for more +info). The functions are also available via the fit wizard. + +Additionally, in the bottom-right of the interface there are options for doing a +sequential fit. This is where the program loops through each spectrum in the +input workspace, using the fitted values from the previous spectrum as input +values for fitting the next. This is done by means of the +:ref:`ConvolutionFitSequential <algm-ConvolutionFitSequential>` algorithm. + +A sequential fit is run by clicking the Run button at the bottom of the tab, a +single fit can be done using the Fit Single Spectrum button underneath the +preview plot. + +The fit types available in ConvFit are One :ref:`Lorentzian <func-Lorentzian>`, Two Lorentzian, +:ref:`TeixeiraWater (SQE) <func-TeixeiraWaterSQE>`, :ref:`InelasticDiffSphere <func-InelasticDiffSphere>`, +:ref:`InelasticDiffRotDiscreteCircle <func-InelasticDiffRotDiscreteCircle>`, :ref:`ElasticDiffSphere <func-ElasticDiffSphere>`, +:ref:`ElasticDiffRotDiscreteCircle <func-ElasticDiffRotDiscreteCircle>` and :ref:`StretchedExpFT <func-StretchedExpFT>`. + +.. interface:: Data Analysis + :width: 450 + :widget: tabConvFit + +Conv Fit Options +~~~~~~~~~~~~~~~~ + +Sample + Either a reduced file (*_red.nxs*) or workspace (*_red*) or an :math:`S(Q, + \omega)` file (*_sqw.nxs*, *_sqw.dave*) or workspace (*_sqw*). + +Resolution + Either a resolution file (_res.nxs) or workspace (_res) or an :math:`S(Q, + \omega)` file (*_sqw.nxs*, *_sqw.dave*) or workspace (*_sqw*). + +ConvFit fitting model +~~~~~~~~~~~~~~~~~~~~~ + +The model used to perform fitting in ConvFit is described in the following tree, note that +everything under the Model section is optional and determined by the *Fit Type* +and *Use Delta Function* options in the interface. + +- :ref:`CompositeFunction <func-CompositeFunction>` + + - :ref:`LinearBackground <func-LinearBackground>` + + - :ref:`Convolution <func-Convolution>` + + - Resolution + + - Model (:ref:`CompositeFunction <func-CompositeFunction>`) + + - DeltaFunction + + - :ref:`ProductFunction <func-ProductFunction>` (One Lorentzian) + + - :ref:`Lorentzian <func-Lorentzian>` + + - Temperature Correction + + - :ref:`ProductFunction <func-ProductFunction>` (Two Lorentzians) + + - :ref:`Lorentzian <func-Lorentzian>` + + - Temperature Correction + + - :ref:`ProductFunction <func-ProductFunction>` (InelasticDiffSphere) + + - :ref:`Inelastic Diff Sphere <func-DiffSphere>` + + - Temperature Correction + + - :ref:`ProductFunction <func-ProductFunction>` (InelasticDiffRotDiscreteCircle) + + - :ref:`Inelastic Diff Rot Discrete Circle <func-DiffRotDiscreteCircle>` + + - Temperature Correction + + - :ref:`ProductFunction <func-ProductFunction>` (ElasticDiffSphere) + + - :ref:`Elastic Diff Sphere <func-DiffSphere>` + + - Temperature Correction + + - :ref:`ProductFunction <func-ProductFunction>` (ElasticDiffRotDiscreteCircle) + + - :ref:`Elastic Diff Rot Discrete Circle <func-DiffRotDiscreteCircle>` + + - Temperature Correction + + - :ref:`ProductFunction <func-ProductFunction>` (StretchedExpFT) + + - :ref:`StretchedExpFT <func-StretchedExpFT>` + + - Temperature Correction + +The Temperature Correction is a :ref:`UserFunction <func-UserFunction>` with the +formula :math:`((x * 11.606) / T) / (1 - exp(-((x * 11.606) / T)))` where +:math:`T` is the temperature in Kelvin. + +ConvFit Example Workflow +~~~~~~~~~~~~~~~~~~~~~~~~ +The Conv Fit tab allows ``_red`` and ``_sqw`` for its sample file, and allows ``_red``, ``_sqw`` and +``_res`` for the resolution file. The sample file used in this workflow can be produced using the run +number 26176 on the :doc:`Indirect Data Reduction <Indirect Data Reduction>` interface in the ISIS +Energy Transfer tab. The resolution file is created in the ISIS Calibration tab using the run number +26173. The instrument used to produce these files is IRIS, the analyser is graphite +and the reflection is 002. + +1. Click **Browse** for the sample and select the file ``iris26176_graphite002_red``. Then click **Browse** + for the resolution and select the file ``iris26173_graphite002_res``. + +2. Choose the **Fit Type** to be One Lorentzian. Tick the **Delta Function** checkbox. Set the background + to be a **Flat Background**. + +3. Expand the variables called **f0-Lorentzian** and **f1-DeltaFunction**. To tie the delta functions Centre + to the PeakCentre of the Lorentzian, right click on the Centre parameter and go to Tie->Custom Tie and then + enter f0.PeakCentre. + +4. Tick **Plot Guess** to get a prediction of what your fit will look like. + +5. Click **Run** and wait for the interface to finish processing. This should generate a + _Parameters table workspace and two group workspaces with end suffixes _Results and + _Workspaces. The mini-plots should also update, with the upper plot displaying the + calculated fit and the lower mini-plot displaying the difference between the input data and the + fit. + +6. Choose a default save directory and then click **Save Result** to save the _result workspaces + found inside of the group workspace ending with _Results. The saved workspace will be used in + the :ref:`fqfit-example-workflow`. + +Theory +~~~~~~ + +For more on the theory of Conv Fit see the :ref:`ConvFitConcept` concept page. + +F(Q) Fit +-------- + +One of the models used to interpret diffusion is that of jump diffusion in which +it is assumed that an atom remains at a given site for a time :math:`\tau`; and +then moves rapidly, that is, in a time negligible compared to :math:`\tau`. + +This interface can be used for a jump diffusion fit as well as fitting across +EISF. This is done by means of the +:ref:`QENSFitSequential <algm-QENSFitSequential>` algorithm. + +The fit types available in F(Q)Fit are :ref:`ChudleyElliot <func-ChudleyElliot>`, :ref:`HallRoss <func-Hall-Ross>`, +:ref:`FickDiffusion <func-FickDiffusion>`, :ref:`TeixeiraWater <func-TeixeiraWater>`, :ref:`EISFDiffCylinder <func-EISFDiffCylinder>`, +:ref:`EISFDiffSphere <func-EISFDiffSphere>` and :ref:`EISFDiffSphereAlkyl <func-EISFDiffSphereAlkyl>`. + +.. interface:: Data Analysis + :width: 450 + :widget: tabJumpFit + +F(Q) Fit Example Workflow +~~~~~~~~~~~~~~~~~~~~~~~~~ +The F(Q) Fit tab operates on ``_result`` files which can be produced on the ConvFit tab. The +sample file used in this workflow is produced on the Conv Fit tab as seen in the +:ref:`convfit-example-workflow`. + +1. Click **Browse** and select the file ``irs26176_graphite002_conv_Delta1LFitF_s0_to_9_Result``. + +2. Change the mini-plot data by choosing the type of **Fit Parameter** you want to display. For the + purposes of this demonstration select **EISF**. The combobox immediately to the right can be used to + choose which EISF you want to see in the mini-plot. In this example there is only one available. + +3. Change the **Fit Parameter** back to **Width**. + +4. Choose the **Fit Type** to be TeixeiraWater. + +5. Click **Run** and wait for the interface to finish processing. This should generate a + _Parameters table workspace and two group workspaces with end suffixes _Results and + _Workspaces. The mini-plots should also update, with the upper plot displaying the + calculated fit and the lower mini-plot displaying the difference between the input data and the + fit. + +6. In the **Output** section, you can choose which parameter you want to plot. In this case the plotting + option is disabled as the output workspace ending in _Result only has one data point to plot. + +Bayesian (FABADA minimizer) +--------------------------- + +There is the option to perform Bayesian data analysis on the I(Q, t) Fit ConvFit +tabs on this interface by using the :ref:`FABADA` fitting minimizer, however in +order to to use this you will need to use better starting parameters than the +defaults provided by the interface. + +You may also experience issues where the starting parameters may give a reliable +fit on one spectra but not others, in this case the best option is to reduce +the number of spectra that are fitted in one operation. + +In both I(Q, t) Fit and ConvFit the following options are available when fitting +using FABADA: + +Output Chain + Select to enable output of the FABADA chain when using FABADA as the fitting + minimizer. + +Chain Length + Number of further steps carried out by fitting algorithm once parameters have + converged (see *ChainLength* is :ref:`FABADA` documentation) + +Convergence Criteria + The minimum variation in the cost function before the parameters are + considered to have converged (see *ConvergenceCriteria* in :ref:`FABADA` + documentation) + +Acceptance Rate + The desired percentage acceptance of new parameters (see *JumpAcceptanceRate* + in :ref:`FABADA` documentation) + +The FABADA minimizer can output a PDF group workspace when the PDF option is ticked. If this happens, +then it is possible to plot this PDF data using the output options at the bottom of the tabs. + +**References** + +1. Peters & Kneller, Journal of Chemical Physics, 139, 165102 (2013) +2. Yi et al, J Phys Chem B 116, 5028 (2012) + +.. categories:: Interfaces Indirect -- GitLab