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Quality improvement of surface triangular mesh using a modified Laplacian smoothing approach avoiding intersection.

Tiantian Liu1,2, Minxin Chen1, Yu Song3

  • 1Department of Mathematics, Soochow University, Suzhou 215006, China.

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Summary

This study introduces a procedure to enhance triangular molecular surface meshes, improving quality while maintaining manifoldness. The method refines complex biomolecular geometries for better simulation applications.

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Area of Science:

  • Computational chemistry
  • Computer-aided molecular design
  • Scientific visualization

Background:

  • Triangular surface meshes are crucial for representing molecular geometries.
  • Existing methods often struggle with complex biomolecular surfaces, leading to poor mesh quality and loss of manifoldness.
  • High-quality meshes are essential for downstream applications like simulations.

Purpose of the Study:

  • To develop a systematic procedure for improving the quality of triangular molecular surface meshes.
  • To ensure the preservation of mesh manifoldness during the quality improvement process.
  • To enable direct application of refined meshes in boundary element simulations and volume mesh generation.

Main Methods:

  • Utilizes an algorithm to remove redundant points with three or four valences.
  • Employs a modified Laplacian smoothing method to prevent intersecting triangles.
  • Applies the procedure to biomolecular surface meshes with complex and irregular geometries.

Main Results:

  • Significantly improved surface mesh qualities were achieved.
  • Mesh manifoldness was successfully preserved throughout the procedure.
  • The refined meshes are suitable for direct use in boundary element simulations and Tetgen for volume meshing.

Conclusions:

  • The presented procedure effectively enhances triangular molecular surface meshes.
  • The method preserves manifoldness and improves mesh quality for complex biomolecular geometries.
  • The developed procedure, integrated into TMSmesh 2.0, offers a robust solution for generating qualified manifold meshes.