Accelerating smooth molecular surface calculation

作者:Yan, Ke; Cheng, Ho-Lun; Ji, Zhiwei*; Zhang, Xin; Lu, Huijuan
来源:Journal of Mathematical Biology, 2018, 76(3): 779-793.
DOI:10.1007/s00285-017-1156-z

摘要

This study proposes a novel approach, namely, skin flow complex algorithm (SFCA), to decompose the molecular skin surface into topological disks. The main contributions of SFCA include providing a simple decomposition and fast calculation of the molecular skin surface. Unlike most existing works which partition the molecular skin surface into sphere and hyperboloid patches, SFCA partitions the molecular skin surface into triangular quadratic patches and rectangular quadratic patches. Each quadratic patch is proven to be a topological disk and rendered by a rational Bezier patch. The skin surface is constructed by assembling all rational Bezier patches. Experimental results show that the SFCA is more efficient than most existing algorithms, and produces a triangulation of molecular skin surface which is decomposable, deformable, smooth, watertight and feature-preserved.