基于GridMol的等密度图算法实现与应用

Algorithm Implementation and Application of GridMol-based Isodensity Map

等密度图是由一系列密度相同的点所构成的面,它在高分子材料研究领域应用广泛。本文介绍了基于高性能计算化学系统(SCChem)的GridMol程序中等密度图显示功能的实现。应用Marching Cubes算法实现,并采用法向量均值的方法进行优化,在SCChem应用系统中进行测试,取得了较好的测试结果。

Isodensity map is composed of a series of dots with the same density. It is commonly used in the field of macromolecular materials. In this paper, we present the implementation of isodensity map in GridMol which is based on the high performance computing chemical system named SCChem. Firstly,we completed the programming in Marching Cubes algorithm. Then we use the average of the normal vectors to optimize it. We made a test in the SCChem application system and had achieved a good test result.