Manifoldization of β-shapes in O(n) time

  • Authors:
  • Deok-Soo Kim;Changhee Lee;Youngsong Cho;Donguk Kim

  • Affiliations:
  • Department of Industrial Engineering, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul 133-791, South Korea and Voronoi Diagram Research Center, Hanyang University, 17 Haengdang-dong, Se ...;Department of Industrial Engineering, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul 133-791, South Korea and Voronoi Diagram Research Center, Hanyang University, 17 Haengdang-dong, Se ...;Voronoi Diagram Research Center, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul 133-791, South Korea;Department of Industrial and Systems Engineering, Kangnung National University, Gangneung, Gangwon-do, South Korea

  • Venue:
  • Computer-Aided Design
  • Year:
  • 2010

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Abstract

The @b-shape and the @b-complex are recently announced geometric constructs which facilitate efficient reasoning about the proximity among spherical particles in three-dimensional space. They have proven to be very useful for the structural analysis of bio-molecules such as proteins. Being non-manifold, however, the topology traversal on the boundary of the @b-shape is inconvenient for reasoning about the surface structure of a sphere set. In this paper, we present an algorithm to transform a @b-shape from being non-manifold to manifold without altering any of the geometric characteristics of the model. After locating the simplexes where the non-manifoldness is defined on the @b-shape, the algorithm augments the @b-complex which corresponds to the @b-shape so that all the non-manifoldness is resolved on such simplexes. The algorithm runs in O(n) time, without any floating-point operation, in the worst case for protein models where n is the number of spherical atoms. We also provide some experimental results obtained from real protein models available from the Protein Data Bank.