Calculation of molecular volume based on Marching Cubes algorithm
Yang Zhongzh · Journal of Liaoning Normal University · 2014
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 decimal digits are used to denote vertices.And configurations of cells intersect the isosurface are categorized,including basic and special configurations.Then different formulas are roughed out for calculating volume of different configurations.Thus the whole 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 molecules are calculated by this method.The 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.