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（1969-2018）所持有的CPC程序库。摘要部分指出，X射线自由电子激光（XFEL）有望在单分子衍射实验中实现分子结构的测定。本文介绍了两种正交的贝叶斯方法，这两种方法由 Walczak 和 Grubmüller 在2014年提出，能够从这些实验中获得的稀疏和噪声衍射图像中提取结构信息。在‘取向贝叶斯’方法中，使用一个‘种子’模型以确定每条记录的衍射数据。程序名称：BASDet；目录编号：AEZH_v1_0；问题性质：从稀疏和噪声的单分子XFEL衍射图像中提取结构信息。