Wriggers Willy
Department of Physiology and Biophysics and Institute for Computational Biomedicine, Weill Medical College of Cornell University, 1300 York Avenue, New York, NY 10065, USA.
Acta Crystallogr D Biol Crystallogr. 2012 Apr;68(Pt 4):344-51. doi: 10.1107/S0907444911049791. Epub 2012 Mar 16.
Situs is a modular program package for the multi-scale modeling of atomic resolution structures and low-resolution biophysical data from electron microscopy, tomography or small-angle X-ray scattering. This article provides an overview of recent developments in the Situs package, with an emphasis on workflows and conventions that are important for practical applications. The modular design of the programs facilitates scripting in the bash shell that allows specific programs to be combined in creative ways that go beyond the original intent of the developers. Several scripting-enabled functionalities, such as flexible transformations of data type, the use of symmetry constraints or the creation of two-dimensional projection images, are described. The processing of low-resolution biophysical maps in such workflows follows not only first principles but often relies on implicit conventions. Situs conventions related to map formats, resolution, correlation functions and feature detection are reviewed and summarized. The compatibility of the Situs workflow with CCP4 conventions and programs is discussed.
Situs是一个模块化程序包,用于对原子分辨率结构以及来自电子显微镜、断层扫描或小角X射线散射的低分辨率生物物理数据进行多尺度建模。本文概述了Situs程序包的最新进展,重点介绍了对实际应用很重要的工作流程和约定。程序的模块化设计便于在bash shell中进行脚本编写,从而允许以超越开发者初衷的创造性方式将特定程序组合起来。文中描述了一些具有脚本功能的特性,比如数据类型的灵活转换、对称约束的使用或二维投影图像的创建。在这样的工作流程中,低分辨率生物物理图谱的处理不仅遵循基本原理,还常常依赖于隐含的约定。本文对与图谱格式、分辨率、相关函数和特征检测相关的Situs约定进行了回顾和总结。还讨论了Situs工作流程与CCP4约定和程序的兼容性。