Representation of square-cell configurations in the complex plane : tools for the characterization of molecular monolayers and cross sections of molecular surfaces
Representation of square-cell configurations in the complex plane : tools for the characterization of molecular monolayers and cross sections of molecular surfaces
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DOI：
10.1002/qua.560430307
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发表时间：
1992-07
影响因子：
2.2
通讯作者：
P. Walker;P. Mezey
中科院分区：
文献类型：
--
作者：
P. Walker;P. Mezey
本文提出了两种表征正方形胞腔构型（晶格动物）的数值编码，即复面矢量F和真实的面矢量D，用于表征分子单层的形状和分子表面的横截面。真实的面向量D表示格子动物的所有内在属性、大小和形状。复杂的面部向量F包含关于特定的格子动物相对于格子的大小、形状以及位置的完整信息。基于人脸向量的性质，提出了一种将相似动物划分为等价类的方法。提出了一种用点阵动物近似的分子单层和分子表面横截面的平面域的形状相似性的算法，非视觉计算机分析的面矢量方法。
Two numerical codes, a complex face vector F and a real face vector D are developed for the characterization of square-cell configurations (lattice animals), used for representing the shapes of molecular monolayers and cross sections of molecular surfaces. The real face vector D represents all the intrinsic properties, size, and shape of the lattice animal. The complex face vector F contains complete information about the size, the shape, and also the placement of the particular lattice animal with respect to the lattice. Based on the properties of the face vectors, a method is developed for the classification of similar animals into equivalence classes. The face vector method is proposed for an algorithmic, nonvisual computer analysis of similarity of shapes of molecular monolayers and planar domains of cross sections of molecular surfaces, approximated by lattice animals.