Department of Biochemistry and Biophysics, University of Rochester Medical Center, Rochester, New York, 14642.
J Comput Chem. 2014 Dec 15;35(32):2305-18. doi: 10.1002/jcc.23753. Epub 2014 Oct 18.
LOOS (Lightweight Object Oriented Structure-analysis) is a C++ library designed to facilitate making novel tools for analyzing molecular dynamics simulations by abstracting out the repetitive tasks, allowing developers to focus on the scientifically relevant part of the problem. LOOS supports input using the native file formats of most common biomolecular simulation packages, including CHARMM, NAMD, Amber, Tinker, and Gromacs. A dynamic atom selection language based on the C expression syntax is included and is easily accessible to the tool-writer. In addition, LOOS is bundled with over 140 prebuilt tools, including suites of tools for analyzing simulation convergence, three-dimensional histograms, and elastic network models. Through modern C++ design, LOOS is both simple to develop with (requiring knowledge of only four core classes and a few utility functions) and is easily extensible. A python interface to the core classes is also provided, further facilitating tool development.
LOOS（轻量级面向对象结构分析）是一个 C++ 库，旨在通过抽象重复任务来简化用于分析分子动力学模拟的新工具的开发，使开发人员能够专注于问题中与科学相关的部分。LOOS 支持使用大多数常见生物分子模拟软件包的本机文件格式进行输入，包括 CHARMM、NAMD、Amber、Tinker 和 Gromacs。它包含一个基于 C 表达式语法的动态原子选择语言，易于工具编写者使用。此外，LOOS 还捆绑了超过 140 个预构建的工具，包括用于分析模拟收敛性、三维直方图和弹性网络模型的工具套件。通过现代 C++ 设计，LOOS 不仅易于开发（仅需了解四个核心类和几个实用函数），而且易于扩展。还提供了 LOOS 核心类的 Python 接口，进一步方便了工具开发。
