论文标题
CellListMap.jl：有效且可自定义的单元列表实现用于计算截止中成对粒子属性的实现
CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff
论文作者
论文摘要
N体模拟和轨迹分析依赖于取决于截止内成对粒子距离的属性的计算。例如，必须计算颗粒元素势能，力，分布函数，邻居列表和距离依赖性分布。细胞列表被广泛用于避免截止距离之外的计算距离。但是，有效的单元列表实现很难自定义。在这里，我们提供了Julia中单元格列表的快速和平行实现，该列表允许在2或3个维度中映射自定义功能。支持任意的周期性边界条件。可以使用自动分化和单位传播。该实施为开发具有自定义潜力的新分析工具和模拟提供了一个框架。所得计算的性能与邻居列表算法和单元格列表的最新实现相媲美，该列表可提供专用软件。提供了用于计算势能，力，成对速度的分布，邻居列表的分布以及分子和天体物理模拟中其他典型计算的示例。 Julia软件包可在http://m3g.github.io/celllistmap.jl上免费获得。与Python和R与最小开销的接口是可能的。
N-body simulations and trajectory analysis rely on the calculation of attributes that depend on pairwise particle distances within a cutoff. Interparticle potential energies, forces, distribution functions, neighbor lists, and distance-dependent distributions, for example, must be calculated. Cell lists are widely used to avoid computing distances outside the cutoff. However, efficient cell list implementations are difficult to customize. Here, we provide a fast and parallel implementation of cell lists in Julia that allows the mapping of custom functions dependent on particle positions in 2 or 3 dimensions. Arbitrary periodic boundary conditions are supported. Automatic differentiation and unit propagation can be used. The implementation provides a framework for the development of new analysis tools and simulations with custom potentials. The performance of resulting computations is comparable to state-of-the-art implementations of neighbor list algorithms and cell lists, available in specialized software. Examples are provided for the computation of potential energies, forces, distribution of pairwise velocities, neighbor lists and other typical calculations in molecular and astrophysical simulations. The Julia package is freely available at http://m3g.github.io/CellListMap.jl. Interfacing with Python and R with minimal overhead is possible.
