基于Marching Cubes方法计算分子体积

利用Marching Cubes方法,基于分子形貌理论,提出了分子等值面模型体积的计算公式.首先,利用二进制和十进制的转换关系定义体元顶点的标号,并将与分子表面相交的体元归纳为16种不同的构型,其中包括基本构型和特殊构型.然后针对不同构型给出相应的体积计算公式,最终通过求和得到整个分子的体积.该方法的优点在于不需要重建分子表面,即可通过已知网格数据和阈值直接得到分子的体积,易于理解,并具有较高的计算效率.最后,通过几个典型分子体积计算结果的对比,证实了该方法准确有效.此外,该方法同样适用于其他从规则网格数据中提取的等值面模型体积的计算.

Calculation of molecular volume based on Marching Cubes algorithm

In this paper ,the formulas are proposed to calculate the volume of molecules by Marching Cubes algorithm in terms of molecular face theory .Firstly ,the conversions of binary digits into deci-mal digits are used to denote vertices .And configurations of cells intersect the isosurface are catego-rized ,including basic and special configurations .Then different formulas are roughed out for calculat-ing volume of different configurations .T hus the w hole molecular volume is obtained by the operation of summing .The advantage of this method is directly obtained molecular volume from a regular grid and threshold without needing of isosurface rendering .Finally volumes of several representative mol-ecules are calculated by this method .T he results indicated that this method is effective and accurate . Furthermore ,this method can also be applied to calculate the isosurface volume from regular grid model .