中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 数学与系统科学研究院
  3. 中国科学院数学与系统科学研究院
  4. 计算数学与科学工程计算研究所
EFFICIENT AND QUALIFIED MESH GENERATION FOR GAUSSIAN MOLECULAR SURFACE USING ADAPTIVE PARTITION AND PIECEWISE POLYNOMIAL APPROXIMATION

文献类型：期刊论文

作者Liu, Tiantian1,2; Chen, Minxin3; Lu, Benzhuo2
刊名SIAM JOURNAL ON SCIENTIFIC COMPUTING
出版日期2018
卷号40期号:2页码:B507-B527
关键词surface mesh generation Gaussian surface triangulation adaptive partition trilinear polynomial
ISSN号1064-8275
DOI10.1137/16MI1099704
英文摘要Recent developments for mathematical modeling and numerical simulation of biomolecular systems raise new demands for qualified, stable, and efficient surface meshing, especially in implicit-solvent modeling [B. Z. Lu et al., Commun. Comput. Phys., 3 (2008), pp. 973-1009]. In our former work, we have developed an algorithm for manifold triangular meshing for large Gaussian molecular surfaces, TMSmesh [M. Chen and B. Lu, T. Chem. Theory Comput., 7 (2011), pp. 203-212; M. Chen, B. Tu, and B. Lu, T. Molecular Graphics Model., 38 (2012), pp. 411-418]. In this paper, we present new algorithms to greatly improve the meshing efficiency and qualities, and implement them into a new program version, TMSmesh 2.0. In TMSmesh 2.0, in the first step, a new adaptive partition and estimation algorithm is proposed to locate the cubes in which the surface is approximated by a piecewise trilinear surface with controllable precision. Then, the piecewise trilinear surface is divided into single valued pieces by tracing along the fold curves, which ensures that the generated surface meshes are manifolds. Numerical test results show that TMSmesh 2.0 is capable of handling arbitrary sizes of molecules and achieves ten to hundreds of times speedup over the previous algorithm. In all of our extensively tested molecules, the resulting surface meshes are all manifolds and can be used in boundary element method (BEM) and finite element method (FEM) simulation.
资助项目Science Challenge Project[SCP TZ2016003-1] ; National Key Research and Development Program China[2016YFB0201304] ; China NSF[NSFC 91530102] ; China NSF[NSFC 21573274] ; China NSF[NSFC 11301368] ; China NSF[NSFC 11404300] ; NSF of Jiangsu Province[BK20130278]
WOS研究方向Mathematics
语种英语
WOS记录号WOS:000431100400033
出版者SIAM PUBLICATIONS
源URL[http://ir.amss.ac.cn/handle/2S8OKBNM/30218]  
专题计算数学与科学工程计算研究所
通讯作者Chen, Minxin
作者单位1.Soochow Univ, Dept Math, Suzhou 215006, Peoples R China
2.Chinese Acad Sci, Acad Math & Syst Sci, State Key Lab Sci & Engn Comp, Beijing 100190, Peoples R China
3.Soochow Univ, Dept Math, Suzhou 215006, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Tiantian,Chen, Minxin,Lu, Benzhuo. EFFICIENT AND QUALIFIED MESH GENERATION FOR GAUSSIAN MOLECULAR SURFACE USING ADAPTIVE PARTITION AND PIECEWISE POLYNOMIAL APPROXIMATION[J]. SIAM JOURNAL ON SCIENTIFIC COMPUTING,2018,40(2):B507-B527.
APA Liu, Tiantian,Chen, Minxin,&Lu, Benzhuo.(2018).EFFICIENT AND QUALIFIED MESH GENERATION FOR GAUSSIAN MOLECULAR SURFACE USING ADAPTIVE PARTITION AND PIECEWISE POLYNOMIAL APPROXIMATION.SIAM JOURNAL ON SCIENTIFIC COMPUTING,40(2),B507-B527.
MLA Liu, Tiantian,et al."EFFICIENT AND QUALIFIED MESH GENERATION FOR GAUSSIAN MOLECULAR SURFACE USING ADAPTIVE PARTITION AND PIECEWISE POLYNOMIAL APPROXIMATION".SIAM JOURNAL ON SCIENTIFIC COMPUTING 40.2(2018):B507-B527.

入库方式： OAI收割

来源：数学与系统科学研究院

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。