WillItFit: a framework for fitting of constrained models to small-angle scattering data
WillItFit: a framework for fitting of constrained models to small-angle scattering data
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WillItFit：将约束模型拟合到小角度散射数据的框架
DOI：
10.1107/s0021889813026022
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发表时间：
2013
影响因子：
6.1
通讯作者：
K. Mortensen
中科院分区：
文献类型：
--
作者：
M. C. Pedersen;L. Arleth;K. Mortensen
提出了一种小角散射数据分析的软件框架。在分子约束和样品化学组成的先验知识的基础上，该软件能够同时将小角度X射线和中子散射数据拟合到生物大分子的分析或半分析模型。该软件具有各种拟合例程沿着，并可能将仪器分辨率影响纳入拟合。最后，信赖域估计，轮廓似然策略的基础上，实现。算法和模型是用C编写的，而用户界面是用Python编写的。使用对C的OpenMP扩展实现并行化。源代码可根据要求免费提供或通过相关的代码存储库提供。该软件在Linux、Windows和OSX上运行，并作为开源计划在通用发布许可证下发布。
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.