Triangulated manifold meshing method preserving molecular surface topology
Triangulated manifold meshing method preserving molecular surface topology
复制标题
保留分子表面拓扑的三角流形网格划分方法
DOI：
10.1016/j.jmgm.2012.09.006
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发表时间：
2012-09-01
影响因子：
2.9
通讯作者：
Lu, Benzhuo
中科院分区：
文献类型：
--
作者：
Chen, Minxin;Tu, Bin;Lu, Benzhuo
在使用边界元法（BEM）或有限元法（FEM）对生物分子进行数学模拟时，流形网格的生成是一个亟待解决的问题。当前大多数网格划分方法生成的表面网格存在诸如网格不封闭、单元相交以及小结构缺失等缺陷。通常，现有方法生成的分子表面网格在用于BEM和FEM计算之前，需要通过第三方软件仔细修正，以确保表面代表一个连续的流形。基于我们先前工作[1]中提出的追踪技术，在本文中，我们提出了一种改进的网格划分方法，以避免相交并保留分子高斯表面的拓扑结构。新方法通过追踪表面褶皱曲线上的极值点，沿x、y、z每个方向将整个高斯表面划分为单值片。数值测试结果表明，新方法生成的表面网格是流形的，并保留了表面拓扑结构。所得的表面网格还可直接用于有限元类型模拟的贴体体网格生成。（C）2012爱思唯尔公司。保留所有权利。
Generation of manifold mesh is an urgent issue in mathematical simulations of biomolecule using boundary element methods (BEM) or finite element method (FEM). Defects, such as not closed mesh, intersection of elements and missing of small structures, exist in surface meshes generated by most of the current meshing method. Usually the molecular surface meshes produced by existing methods need to be revised carefully by third party software to ensure the surface represents a continuous manifold before being used in a BEM and FEM calculations. Based on the trace technique proposed in our previous work [1], in this paper, we present an improved meshing method to avoid intersections and preserve the topology of the molecular Gaussian surface. The new method divides the whole Gaussian surface into single valued pieces along each of x, y, z directions by tracing the extreme points along the fold curves on the surface. Numerical test results show that the surface meshes produced by the new method are manifolds and preserve surface topologies. The result surface mesh can also be directly used in surface conforming volume mesh generation for FEM type simulation. (C) 2012 Elsevier Inc. All rights reserved.