Changes

• The infrastucture for calculating 2D patterns from 3D orientated objects has been totally re-factored. It is now more accurate and consistent across models.
• The way that SasView defines the orientation of anisometric and aligned objects has been completely overhauled. It now differs from previous versions.
• Plugin models, including sum|multiply models, have completely migrated to the new infrastructure. NOTE that 3.x type models as well as early, intermediate 4.x type models, including those generated by sum|multiply will continue to be supported in 4.x but will likely no longer be supported after the move to 5.0. Users are strongly encouraged to migrate any custom models.
• The NeXus loader has been removed as it is superseded by the NXcanSAS standard loader and SasView does not support the treatment of raw data.

Improvements

• The accuracy/speed of some numerical integrations have been improved.
• An orientation viewer tool has been introduced to assist in understanding the new orientation framework.
• Problems with the computation of magnetic scattering from some objects have been rectified. Some questions remain however.
• The known issue with the core_shell_parallelepiped model is now fixed.
• A number of issues and inconsistencies with the creation of sum|multiply models have been rectified.
• A Boltzmann distribution has been added for polydispersity/orientational distributions.
• Some batch slicing options have been introduced.
• Correlation function analysis now computes both the 1D and 3D functions.
• There are several data loading improvements.
• There are several improvements to Save/Load Project.
• There have been numerous other bug fixes.

Documentation

Several sections of the help documentation have undergone significant checking and updating, particularly those relating to orientation, magnetic scattering, and polydispersity distributions. Detailed advanced instructions for plugin writing and some scripting instructions have been added.

Other Work

• A Third-Party initiative has recently succeeded in getting SasView to run on Debian. More details at http://trac.sasview.org/wiki/DevNotes/Projects/Debian
• With this release we have started to prepare for the inevitable move to Python 3, which will occur with the release of 5.0
• SasView 5.0 is currently in development. The two most significant features of this version will be (i) a move away from the present WxPython GUIs to new, completely rewritten, Qt5 GUIs, and (ii)implementation of the Beta-approximation for S(Q). Subject to resources, some limited access to the latter functionality may be available in a future SasView 4.x release.

Bug Fixes

• Fixes # 260: Box integration does not update when entering values in dialog
• Fixes # 446: Saving plot as PGF (not PDF!) format throws error
• Fixes # 467: Extend batch functionality to slicer
• Fixes # 489: ABS reader (NIST 1D) does not handle negative dx properly (USANS slit smearing)
• Fixes # 499: create sin(x)/x, 2*J1(x)/x and 3*j1(x)/x functions
• Fixes # 510: Build PDF documentation along with HTML
• Fixes # 525: Add GUI category defaults to models in sasmodels
• Fixes # 579: clean up sasview directory
• Fixes # 597: Need to document Combine Batch Fit
• Fixes # 645: GUI logic problem in Batch vs single fit mode
• Fixes # 648: Need to allow user input background value in Pr perspective
• Fixes # 685: Fix data upload to marketplace
• Fixes # 695: linear slope in onion model
• Fixes # 735: Review new Corfunc documentation
• Fixes # 741: Recalculate P(Q) and S(Q) components on model update.
• Fixes # 767: Sum/Product Models don't do what they should
• Fixes # 776: angular dispersity
• Fixes # 784: Add 3D integral to Correlation Function analysis
• Fixes # 786: core_shell_parallelepiped 1-D model is incorrect
• Fixes # 818: "report button" followed by "save" makes an empty pdf file
• Fixes # 838: Fix model download from marketplace
• Fixes # 848: can't save analysis when only one fit page
• Fixes # 849: Load Folder should ignore files starting with "."
• Fixes # 852: More unit tests, especially for oriented or 2d models
• Fixes # 854: remove unnecessary sleep() in fitting perspective
• Fixes # 856: Reading SAS_OPENCL from custom_config sometimes raises an ERROR
• Fixes # 861: cannot defined a structure factor plugin
• Fixes # 864: New Model Editor (simple plugin editor) error parsing parameter line
• Fixes # 865: Plugin live discovery issues
• Fixes # 866: inform user when NaN is returned from compute
• Fixes # 869: fit page computation thread cleanup
• Fixes # 875: Possible weirdness with 1D NXcanSAS data
• Fixes # 876: Add check for HDF5 format in dataloader
• Fixes # 887: reorganize tree, separating the installed source from the build source
• Fixes # 889: Refactor dataloader error handling infrastructure
• Fixes # 890: use new orientation definition for asymmetric shapes
• Fixes # 891: update docs for oriented shapes with new orientation definition
• Fixes # 896: equations in core shell parallelepiped docs do not match code
• Fixes # 898: Image Viewer Tool file selector issue
• Fixes # 899: Igor Reader q calculation
• Fixes # 902: IgorReader Q calculation needs fixing/improving
• Fixes # 903: sasview - all non-gui tests should be converted to run in Python 3
• Fixes # 906: polydispersity not showing up in tabulated results
• Fixes # 912: About box points to misleading contributors page on Github
• Fixes # 915: load project issues
• Fixes # 916: Proper Logging
• Fixes # 920: Logarithmic binning option in the slice viewer
• Fixes # 921: Improve developer communication methods
• Fixes # 922: Remove support for all data formats that are not in q space
• Fixes # 923: Add CI and trac integrations to Slack
• Fixes # 930: fitting help says chisq is normalized to number of points
• Fixes # 931: Allow admins to edit all models and upload data etc on marketplace
• Fixes # 932: Need to fix upload of data files to marketplace
• Fixes # 934: Slurp tutorial repo for tutorials
• Fixes # 935: Build new tutorials as PDF
• Fixes # 943: Deep copy error on setting model after data is selected
• Fixes # 950: Most of the readers don't close files properly.
• Fixes # 954: cross check dll/opencl/python polydispersity and orientation results
• Fixes # 956: Possible problem with new doc build process
• Fixes # 961: sasmodels tests should fail if the parameter name does not exist
• Fixes # 962: star polymer typo in docs
• Fixes # 967: no uncertainties errors on fitting parameters
• Fixes # 969: About Box not picking up dls_logo.png
• Fixes # 970: ASCII loader doesn't handle ISIS 2D ASCII
• Fixes # 974: blacklist Intel HD 620/630 for double precision
• Fixes # 978: load project fails for pages which have not been defined
• Fixes # 983: Remove Nexus Loader
• Fixes # 984: PDF reports are not being properly generated on Windows
• Fixes # 985: Saving Project Fails
• Fixes # 986: Send to fitting overwrites theory page even if blank FitPage has focus
• Fixes # 990: utest_sasview.py giving different results than run_one.py
• Fixes # 993: Windows x64 versions not installing to correct folder
• Fixes # 994: Error changing fit engine
• Fixes # 995: OpenCL required on Linux even if turned off in GUI
• Fixes #1006: multiplicity models don't work with SQ
• Fixes #1007: spherical_sld model freezes SasView
• Fixes #1008: plugin model scaling not working? S
• Fixes #1010: Win64 build script not creating working executable
• Fixes #1011: sld_test failing on ubuntu
• Fixes #1013: FileReaderBaseClass output[] not reset - same file loaded multiple times
• Fixes #1018: add Boltzmann distribution
• Fixes #1021: add PDF documentation to website and document in wiki release process
• Fixes #1024: Update version numbers in master
• Fixes #1025: Sum/multiply editor hangs
• Fixes #1032: convert C++ modules to C
• Fixes #1035: Order of combining P(Q) and S(Q) in Plugins seems to matter
• Fixes #1037: data loader crop not working? & all fits crashing
• Fixes #1043: problem compiling marketplace models
• Fixes #1050: fix appveyor test for sasmodels win 64 python 3
• Fixes #1052: Can't use a user-created plugin model in a plugin model
• Fixes #1057: phi rotation issue for elliptical cylinder
• Fixes #1060: incorrect default for rectangle dispersion
• Fixes #1062: win32 build not installing correctly
• Fixes #1064: Fitting did not converge!!! error with a Sum|Multi plugin model
• Fixes #1069: GUI problem when using polydispersity/orientation distributions
• Fixes #1070: Parameter error boxes should not be editable
• Fixes #1079: Remove save button in report dialog on Mac
• Fixes #1081: GUI problem with new orientation distribution
• Fixes #1083: Magnetic models not being computed
• Fixes #1099: Erratic behaviour of Sum|Multi model in 4.1.2
• Fixes #1101: Batch results page not displaying polydispersity values
• Fixes #1131: OpencCl dialog does not open
• Fixes #1132: Slit Size Calculator Tool not working
• Fixes #1139: Missing Docs and Help for new Batch Slicing
• Fixes #1141: Intro to scripting.rst needs improvement
• Fixes #1142: Plugin framework is broken
• Fixes #1044: Unable to upload c file to marketplace
• Fixes #1145: Update models in model marketplace to 4.2 when 4.2 is released.
• Fixes #1148: Documentation for S(Q) models need updating
• Fixes #1128: AutoPlot generation for model documentation does not include background

It is recommended that all users upgrade to this version, but your attention is drawn to the Changes section above.

Correlation Function Analysis (Corfunc)

This performs a correlation function analysis of one-dimensional SAXS/SANS data, or generates a model-independent volume fraction profile from the SANS from an adsorbed polymer/surfactant layer.

A correlation function may be interpreted in terms of an imaginary rod moving through the structure of the material. G1(R) is the probability that a rod of length R moving through the material has equal electron/neutron scattering length density at either end. Hence a frequently occurring spacing within a structure manifests itself as a peak.

A volume fraction profile Phi(z) describes how the density of polymer segments/surfactant molecules varies with distance from an (assumed locally flat) interface. This is not yet implemented.

Fitting of SESANS Data

Data from Spin-Echo SANS measurements can now be loaded and fitted. The data will be plotted against the correct axes and models will automatically perform a Hankel transform in order to calculate SESANS from a SANS model.

Documentation

The documentation has undergone significant checking and updating.

Improvements

• Correlation function (corfunc) analysis of 1D SAS data added from CCP13
• File converter tool for multi-file single column data sets
• SESANS data loading and direct fitting using the Hankel transformation
• Saving and loading of simultaneous and constrained fits now supported
• Save states from SasView v3.x.y now loaded using sasmodel model names
• Saving and loading of projects with 2D fits now supported
• Loading a project removes all existing data, fits, and plots
• Structure factor and form factor can be plotted independently
• OpenCL is disabled by default and can be enabled through a fit menu
• Data and theory fields are now independently expandable

Bug Fixes

• Fixes #667: Models computed multiple times on parameters changes
• Fixes #673: Custom models override built in models of same name
• Fixes #678: Hard crash when running complex models on GPU
• Fixes $774: Old style plugin models unloadable
• Fixes #789: stacked disk scale doesn't match cylinder model
• Fixes #792: core_shell_fractal uses wrong effective radius
• Fixes #800: Plot range reset on plot redraws
• Fixes #811 and #825: 2D smearing broken
• Fixes #815: Integer model parameter handling
• Fixes #824: Cannot apply sector averaging when no detector data present
• Fixes #830: Cansas HDF5 reader fully compliant with NXCanSAS v1.0 format
• Fixes #835: Fractal model breaks with negative Q values
• Fixes #843: Multilayer vesicle does not define effective radius
• Fixes #858: Hayter MSA S(Q) returns errors
• Numerous grammatical and contexual errors in documention

Improvements

• Support for reading data files from Anton Paar Saxess instruments
• Adds documentation on how to write custom models in the new framework

Bug Fixes

• Fixes #604: Pringle model questions
• Fixes #472: Reparameterize Teubner-Strey
• Fixes #530: Numerical instabilities in Teubner Strey model
• Fixes #658: ASCII reader very broken

Model package changes and improvements

• All 3.1.2 models now available in new interface
• Old custom models should now still work
• Custom model editor now creates new style models
• Custom model editor supports better error checking

Documentation improvements

• Continued general cleanup

Other improvements/additions

• Support for new canSAS 2D data files added
• Plot axes range can now be set manually as well as by zooming
• Plot annotations can now be moved around after being placed on plot.
• The active optimizer is now listed on the top of the fit panel.
• Linear fits now update qmin and max when the x scale limits are changed. Also the plot range no longer resets after a fit.

Bug fixes

• Fixes #511: Errors in linearized fits and clean up of interface including Kratky representation
• Fixes #186: Data operation Tool now executes when something is entered in the text box and does not wait for the user to hit enter
• Fixes #459: plot context menu bug
• Fixes #559: copy to clipboard in graph menu broken
• Fixes #466: cannot remove a linear fit from graph
• Numerous bugs introduced in the alpha

Model package changes and improvements

• Separation of GUI and calculations for future GUI enhancements
• Model interface moved to independent sasmodels package.
• Most models converted to new interface.
• Allows rapid integration of user-written models.
• OpenCL GPU utilization for faster fitting.
• Improved numerical integration of Bessel functions.

SESANS integration and implementation

• Scripting interface added for analysis of SESANS data.
• Hankel transformation now accepts finite acceptance angles.
• 2D cosine transformation added for TOF SESANS analysis.

Documentation improvements

• The documentation tree was restructured for a better end user experience.
• The documentation for each model was revamped and verified by at least two people following the conversion of the model.
• Theoretical 1D (and 2D if applicable) scattering curves are auto-generated and added to the model documentation for each model.

Bug fixes

• Fixes #411: No stop button on simultaneous fit page
• Fixes #410: Error with raspberry model
• Fixes #364: Possible inconsistency in Poly_GausCoil model
• Fixes #439: Hayter Penfold MSA code needs checking
• Fixes #484: lammellerPC is precision limited
• Fixes #498: $HOME/.matplotlib conflicts
• Fixes #348: Control order in which fit parameters appear in the gui
• Fixes #456: Provide DREAM Results Panel with something to identify data and age of results
• Fixes #556: Build script improvements for developers

Perspectives Available

• Invariant calculator: Calculates the invariant, volume fraction, and specific surface area.
• P(r) inversion calculator: Indirect Fourier transformation method.
• Fitting: the tool used for modeling and fitting 1D and 2D data to analytical model functions
• Tools: provides a number of useful supplementary tools such as SLD calculation

Fitting

• Includes a large number of model functions, both form factors and structure factors.
• Support P(Q)*S(Q) for form factors that flag they can be so multiplied.
• Supports Gaussian, lognormal, Shulz, rectangular and custom distribution functions for models that need to include polydispersity or for orientational distributions if appropriate.
• Anisotropic shapes and magnetic moment modeling in 2D allow for a non-uniform distribution of orientations of a given axis leading to modeling and fitting capabilities of non azimuthaly symmetric data.
• User can choose to weight fits or not. If using weights, the user can choose the error bar on each point if provided in the file, the square root of the intensity or the intensity itself.
• Instrumental resolution smearing of model or fits is provided with several options: read the resolution/point fromt he file. Input a pinhole resolution or a slit resolution.
• Users can define the Qrange (Qmin and Qmax) for both 1D and 2D data for fitting and modeling, but not graphically. The range can be reset to the defaults (limits of q in data set for a fit) with the reset button.
• A mask can be applied to 2D calculation and fitting.
• Normalized residual plots are provided with every fit.
• Model function help available through detail button or from the fitting panel.
• Simultaneous/(advanced)constrained fitting allows for fitting a single data set or several different sets simultaneously with the application of advanced constraints relating fit parameters to functions of other parameters (including from a different set). For example thickness of shell = sin(30) times the length.
• Models that are the sum of two other models can be easily generated through the SUM Model menubar item.
• New Python models can be added on the fly by creating an appropriate Python file in the model plugin directory. Two tools are provided to help: An easy to use custom model editor allows the quick generation of new Python models by supplying only the parameters and their default value (box 1) and the mathematical function of the model (box 2) and generating the necessary .py file. A separate advanced model editor provides a full Python file editor. Either way once saved the model becomes immediately available to the application.
• A batch fitting capability allows for the analysis of a series of data sets to a single model and provides the results in a tabular form suitable for saving or plotting the evolution of the fit parameters with error bars (from within the application).

Tools

• A scattering length density calculator,including some X-ray information is provided.
• A density to vol. fraction converter is provided
• In application access to a Python shell/editor (PyCrust) is provided
• An instrument resolution calculator, including possible gravitational and TOF effects is provided
• A slit size calculator optimized for Anton Paar Saxess is provided.
• A kiessig fringe thickness calculator is provided

Plots and plot management

• A 3D graphing option (for 2d data/results) is provided with the view controlled by the mouse
• 2D plots are shown with an intensity color bar. 2D Color map can be user adjusted.
• Supports output of plot to a variety of graphic formats. Supported formats include: png, eps, emf, jpg/jpeg, pdf, ps, tif/tiff, rawRGBbitmap(raw, rgba), and scalable vector graphic (svg/svgz)
• Supports ouput of data in plot (1 or 2D) to limited data formats
• Multiple data sets can be loaded into a single graph for viewing (but a fit plot can currently only have a single plot).
• Extensive context sensitive plot/fitting/manipulation options are available through a right mouse click pop-up menu on plots.

Data management

• Supports 2 + column 1D ASCII data, NIST 1D and 2D data, and canSAS data via plug-in mechanism which can easily allow other readers as appropriate.
• 2D data is expected in Q space but for historical reasons accepts the NIST 2D raw pixel format and will do conversion internally.
• The full data and metadata available to SasView is viewable in ASCII via right clicking on a data set and choosing Data Info in the DataExplorer or on the plots
• Supports loading a single file, multiple files, or a whole folder
• An optional Data Explorer is provided (default) which simplifies managing, plotting, deleting, or setup for computation. Most functions however do not require access to the explorer/manager and can be accessed through right click menus and the toolbar. The data explorer can be re-started from the menu bar.

Data manipulation

• Support various 2D averaging methods : Circular, sectors, annular, boxsum, boxQx and boxQy.
• A 2D data maks editor is provided
• 2D mask can be applied to the circular averaging.

Miscellaneous features

• Limited reports can be generated in pdf format
• Provides multiprocessor support(Windows only)
• Limited startup customization currently includes default startup data folder and choice of default starting with data manager
• Limited support for saving(opening) a SasView project or a SasView analysis (subproject) is provided.
• SasView can be launched and loaded with a file of interesty by double-clicking on that file (recognized extension)
• A data file or data folder can be passed to SasView when launched from the command line.
• Limited bookmarking capability to later recall the results of a fit calculation is provided.
• Extensive help is provided through context sensitive mouse roll-over, information bar (at the bottom of the panel), the console menu, and access to the help files in several different ways.