ABSTRACT Universal Molecular Modelling Analysis Package (UMMAP) is a software package designed to provide a command line driven analysis suite for particle-based simulation codes. It is developed to work closely alongside the mesoscale dissipative particle dynamics software embedded in DL_MESO, and the molecular dynamics codes NAMD and LAMMPS. UMMAP is designed to be extendable to other modelling software. UMMAP is targeted at users working in the computational soft matter field and those looking for an ‘all-in-one’ analytical software package. It offers a unique mix of analytical tools, from widely used geometrical analyses (e.g. bond and angles distributions, structure factor, radial distributions and density profiles), to specific solutions for the soft matter community (e.g. polymer statistics, critical micelle concentration and cluster/micelle shape analyses). It provides the possibility, for a more expert user, to build in additional bespoke analyses, whilst benefiting from UMMAP's core functionality. It is very flexible in the way it reads and analyses the trajectory, allowing for several tools to be used at the same time via a single command line input. A rational set of software flags and detailed error messages render UMMAP ergonomic and user friendly while output integrity is ensured by storing manifest files to prevent the storage of unrelated material.

中文翻译：

---

UMMAP：用于分子建模的统计分析软件包

摘要通用分子建模分析包（UMMAP）是一个软件包，旨在为基于粒子的模拟代码提供命令行驱动的分析套件。它被开发为与嵌入在 DL_MESO 中的中尺度耗散粒子动力学软件以及分子动力学代码 NAMD 和 LAMMPS 密切配合。UMMAP 旨在扩展到其他建模软件。UMMAP 针对的是在计算软物质领域工作的用户以及那些寻求“一体化”分析软件包的用户。它提供了独特的分析工具组合，从广泛使用的几何分析（例如键和角度分布、结构因子、径向分布和密度分布），到软物质社区的特定解决方案（例如聚合物统计、临界胶束浓度和簇/胶束形状分析）。它为更专业的用户提供了构建额外定制分析的可能性，同时受益于 UMMAP 的核心功能。它在读取和分析轨迹的方式上非常灵活，允许通过单个命令行输入同时使用多个工具。一组合理的软件标志和详细的错误消息使 UMMAP 符合人体工程学和用户友好性，同时通过存储清单文件来确保输出完整性，以防止存储不相关的材料。允许通过单个命令行输入同时使用多个工具。一组合理的软件标志和详细的错误消息使 UMMAP 符合人体工程学和用户友好性，同时通过存储清单文件来确保输出完整性，以防止存储不相关的材料。允许通过单个命令行输入同时使用多个工具。一组合理的软件标志和详细的错误消息使 UMMAP 符合人体工程学和用户友好性，同时通过存储清单文件来确保输出完整性，以防止存储不相关的材料。