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WillItFit: a framework for fitting of constrained models to small-angle scattering data

A software framework for analysis of small‐angle scattering data is presented. On the basis of molecular constraints and prior knowledge of the chemical composition of the sample, the software is capable of simultaneously fitting small‐angle X‐ray and neutron scattering data to analytical or semi‐an...

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Published in:	Journal of applied crystallography 2013-12, Vol.46 (6), p.1894-1898
Main Authors:	Pedersen, Martin Cramer, Arleth, Lise, Mortensen, Kell
Format:	Article
Language:	English
Subjects:	Algorithms biomacromolecules computer programs Crystallography Scattering small-angle scattering Software WillItFit
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description	A software framework for analysis of small‐angle scattering data is presented. On the basis of molecular constraints and prior knowledge of the chemical composition of the sample, the software is capable of simultaneously fitting small‐angle X‐ray and neutron scattering data to analytical or semi‐analytical models of biomacromolecules. The software features various fitting routines along with the possibility of incorporating instrumental resolution effects on the fit. Finally, trust region estimation, based on the profile likelihood strategy, is implemented. The algorithms and models are written in C, whereas the user interface is written in Python. Parallelization is implemented using the OpenMP extensions to C. The source code is available for free upon request or via the associated code repository. The software runs on Linux, Windows and OSX and is available as an open‐source initiative published under the General Publishing License.
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subjects	Algorithms biomacromolecules computer programs Crystallography Scattering small-angle scattering Software WillItFit
title	WillItFit: a framework for fitting of constrained models to small-angle scattering data
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