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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Bibliographic Details
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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Summary: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.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889813026022