Valence optimization and angle improvement for molecular surface remeshing
Valence optimization and angle improvement for molecular surface remeshing
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DOI：
10.1007/s00371-020-01967-6
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发表时间：
2020-09
期刊：
影响因子：
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通讯作者：
Dawar Khan;Alexander Plopski;Yuichiro Fujimoto;M. Kanbara;Zhanglin Cheng;H. Kato
中科院分区：
文献类型：
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作者：
Dawar Khan;Alexander Plopski;Yuichiro Fujimoto;M. Kanbara;Zhanglin Cheng;H. Kato
分子表面网格生成在分子建模和可视化中起着至关重要的作用。然而，直接从蛋白质数据库文件中提取的网格存在大小不同的三角形、冗余单元、自交和不规则顶点等问题。最先进的网格改进方法往往不能解决这些问题。在本文中，我们提出了一种新的价态优化和角度改进方法。对于价态优化，我们用其相邻的三角形在网格上制造规则的孔洞来去除不好的价态顶点。孔被仔细地填充，以提高它们的价态以及角度质量。我们还使用了一种基于分割的曲面重新网格化方法，将网格分割成随机段，然后对每个段进行独立的重新网格化。此外，还应用了点插入方案来最小化钝化三角形的比例。实验结果表明，该方法不仅将最大角度和最小角度提高到一定的角度范围，而且改进了顶点的规则性，减少了钝化三角形的比例，保持了面积和体积，并在后续应用中取得了良好的效果。
Molecular surface mesh generation plays a vital role in molecular modeling and visualization. However, meshes extracted directly from Protein Data Bank files have several issues such as small and large triangles, redundant elements, self-intersections, and irregular vertices. The state-of-the-art mesh improvement methods often fail to deal with these issues. In this paper, we present a novel method for valence optimization and angle improvement. For valence optimization, we remove the bad valence vertices with its neighbor triangle making regular holes in the mesh. The holes are filled in a careful manner to improve their valences as well as angle quality. We also use a segmentation-based surface remeshing which segments the mesh into random segments and then each segment is independently remeshed. In addition, a point insertion scheme is applied to minimize the ratio of obtuse triangles. Experimental results show that our method not only improves the maximal and minimal angles to an angle bound ofbut also improves the vertices’ regularity, reduces the ratio of obtuse triangles, preserves the area and volume, and always succeeds with downstream applications.