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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >A method for hierarchical comparative analysis of crystal structures
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A method for hierarchical comparative analysis of crystal structures

机译：层次的比较分析的方法晶体结构

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A geometiical-topological description of crystal structure as a three-dimensional graph with coloured nodes, weighted and coloured edges is used to generate a hierarchical sequence of the structure representations,. The solid angles of Voronoi-Dirichlet polyhedra of atoms are used as the edge weights and the nodes and edges are coloured according to chemical reasons. Two operations are defined to derive the representations: contracting an atom to other atoms keeping the local connectivity, and removing an atom together with all its bonds. The atoms of the crystal structure are called origin, removed, contracted or target according to their roles in the operations. Each structure representation is described as a labelled quotient graph and determined by (i) colours of the graph nodes and edges, (ii) some level for edge weights, and (iii) an arrangement of atoms according to their roles. The computer enumeration and topological comparative analysis of all representations for crystal structures of any composition and complexity are implemented into the TOPOS program package. The advantages of the method are shown by the analysis of typical inorganic compounds and a molecular packing.
机译：geometiical-topological描述晶体结构三维图的节点,加权和彩色边缘用于生成的等级序列结构表征。原子是用作Voronoi-Dirichlet多面体边和节点和边颜色根据化学原因。操作定义推导出表示:承包一个原子原子保持本地连接,删除一个原子连同其所有债券。原子的晶体结构被称为起源、根据他们的移除,简约或目标角色的操作。表示,被描述为一个标签商图和由(i)的颜色图节点和边,(ii)某种程度上边的权值和(iii)的原子排列根据他们的角色。枚举和拓扑的比较分析所有的晶体结构的表征任何组成和实现的复杂性到主题程序包中。典型的分析显示的方法无机化合物和分子包装。

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