分子构象空间的中心划分。V. 3D分割序列的超图
A Central Partition of Molecular Conformational Space. V. The Hypergraph of 3D Partition Sequences
摘要：
在以前的工作中的程序被decribed用于划分的$3 \times N$维构象空间的分子系统到一些离散的细胞，这种分区允许从分子动力学轨迹中采样的数据的组合结构的建设：细胞或G的图形，编码的一组细胞在构象空间中访问的系统在其热漂移。然而，G中的信息被编码在大量必须聚合的片段中。我们在这里描述的算法程序1）聚合的信息从G到一个超图允许枚举相关的细胞从构象空间，和2）把数据在一个非常紧凑的格式。
英文摘要：
In a previous work a procedure was decribed for dividing the $3 \times N$-dimensional conformational space of a molecular system into a number of discrete cells, this partition allowed the building of a combinatorial structure from data sampled in molecular dynamics trajectories: the graph of cells or G, encoding the set of cells in conformational space that are visited by the system in its thermal wandering. The information in G however, is encoded in a great number of fragments that must be aggregated. We describe here the algorithmic procedures 1) for aggregating the information from G into an hypergraph allowing to enumerate the relevant cells from conformational space, and 2) for puttting the data in a very compact format.
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