BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffraction images

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract X-ray free electron lasers (XFEL) are expected to enable molecular structure determination in single molecule diffraction experiments. In this paper, we describe an implementation of two orthogonal Bayesian approaches, previously introduced in Walczak and Grubmüller (2014), capable of extracting structure information from sparse and noisy diffraction images obtained in these experiments. In the ‘Orientational Bayes’ approach, a ‘seed’ model is used to determine for every recorded diffraction ... Title of program: BASDet Catalogue Id: AEZH_v1_0 Nature of problem Extracting structural information from sparse and noisy single molecule XFEL diffraction images. Versions of this program held in the CPC repository in Mendeley Data AEZH_v1_0; BASDet; 10.1016/j.cpc.2015.12.014本程序源自贝尔法斯特女王大学（Queen's University Belfast）馆藏的CPC程序库（1969-2018）。 摘要：X射线自由电子激光（X-ray free electron lasers, XFEL）有望实现单分子衍射实验中的分子结构解析。本文介绍了两种正交贝叶斯方法的实现方案，该方法最早由Walczak与Grubmüller于2014年提出，可从此类实验中获取的稀疏且带噪声的衍射图像中提取结构信息。在“定向贝叶斯（Orientational Bayes）”方法中，将使用“种子”模型为每一张记录的衍射……。 程序名称：BASDet 目录编号：AEZH_v1_0 待解决问题：从稀疏且带噪声的单分子XFEL衍射图像中提取结构信息。 Mendeley数据中CPC程序库所收录的该程序版本为：AEZH_v1_0；BASDet；10.1016/j.cpc.2015.12.014