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WillItFit : a framework for fitting of constrained models to small‐angle scattering data
Author(s) -
Pedersen Martin Cramer,
Arleth Lise,
Mortensen Kell
Publication year - 2013
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889813026022
Subject(s) - python (programming language) , software , source code , computer science , code (set theory) , computational science , license , scattering , algorithm , small angle scattering , mit license , programming language , data mining , physics , set (abstract data type) , optics , operating system
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.