MGOS: A library for molecular geometry and its operating system

The geometry of atomic arrangement underpins the structural understanding of molecules in many fields. However, no general framework of mathematical/computational theory for the geometry of atomic arrangement exists. Here we present “Molecular Geometry (MG)” as a theoretical framework accompanied by “MG Operating System (MGOS)” which consists of callable functions implementing the MG theory. MG allows researchers to model complicated molecular structure problems in terms of elementary yet standard notions of volume, area, etc. and MGOS frees them from the hard and tedious task of developing/implementing geometric algorithms so that they can focus more on their primary research issues. MG facilitates simpler modeling of molecular structure problems; MGOS functions can be conveniently embedded in application programs for the efficient and accurate solution of geometric queries involving atomic arrangements. The use of MGOS in problems involving spherical entities is akin to the use of math libraries in general purpose programming languages in science and engineering.原子排布的几何特性是诸多领域中理解分子结构的核心支撑。然而，目前尚未有适用于原子排布几何特性的通用数学/计算理论框架问世。本工作提出**分子几何（Molecular Geometry, MG）**作为理论框架，并配套推出**MG操作系统（MG Operating System, MGOS）**，后者包含了实现MG理论的可调用函数集。MG可帮助研究人员借助体积、面积等基础且标准化的几何概念，对复杂的分子结构问题进行建模；而MGOS则能让研究者免于开发、实现几何算法这一繁重且繁琐的工作，使其可将更多精力聚焦于核心研究议题。MG能够简化分子结构问题的建模流程；MGOS的函数可便捷地嵌入各类应用程序，用于高效且精准地求解涉及原子排布的几何查询任务。MGOS在球形实体相关问题中的应用，与科学和工程领域通用编程语言中的数学库的使用场景相仿。