TriMe++: Multi-threaded triangular meshing in two dimensions

We present TriMe++, a multi-threaded software library designed for generating two-dimensional meshes for intricate geometric shapes using the Delaunay triangulation. Multi-threaded parallel computing is implemented throughout the meshing procedure, making it suitable for fast generation of large-scale meshes. Three iterative meshing algorithms are implemented: the DistMesh algorithm, the centroidal Voronoi diagram meshing, and a hybrid of the two. We compare the performance of the three meshing methods in TriMe++, and show that the hybrid method retains the advantages of the other two. The software library achieves significant parallel speedup when generating a large mesh with $10^6$ points. TriMe++ can handle complicated geometries and generates adaptive meshes of high quality

Skeletal representations of orthogonal shapes

Skeletal representations are important shape descriptors which encode topological and geometrical properties of shapes and reduce their dimension. Skeletons are used in several fields of science and attract the attention of many researchers. In the biocad field, the analysis of structural properties such as porosity of biomaterials requires the previous computation of a skeleton. As the size of three-dimensional images become larger, efficient and robust algorithms that extract simple skeletal structures are required. The most popular and prominent skeletal representation is the medial axis, defined as the shape points which have at least two closest points on the shape boundary. Unfortunately, the medial axis is highly sensitive to noise and perturbations of the shape boundary. That is, a small change of the shape boundary may involve a considerable change of its medial axis. Moreover, the exact computation of the medial axis is only possible for a few classes of shapes. For example, the medial axis of polyhedra is composed of non planar surfaces, and its accurate and robust computation is difficult. These problems led to the emergence of approximate medial axis representations. There exists two main approximation methods: the shape is approximated with another shape class or the Euclidean metric is approximated with another metric. The main contribution of this thesis is the combination of a specific shape and metric simplification. The input shape is approximated with an orthogonal shape, which are polygons or polyhedra enclosed by axis-aligned edges or faces, respectively. In the same vein, the Euclidean metric is replaced by the L infinity or Chebyshev metric. Despite the simpler structure of orthogonal shapes, there are few works on skeletal representations applied to orthogonal shapes. Much of the efforts have been devoted to binary images and volumes, which are a subset of orthogonal shapes. Two new skeletal representations based on this paradigm are introduced: the cube skeleton and the scale cube skeleton. The cube skeleton is shown to be composed of straight line segments or planar faces and to be homotopical equivalent to the input shape. The scale cube skeleton is based upon the cube skeleton, and introduces a family of skeletons that are more stable to shape noise and perturbations. In addition, the necessary algorithms to compute the cube skeleton of polygons and polyhedra and the scale cube skeleton of polygons are presented. Several experimental results confirm the efficiency, robustness and practical use of all the presented methods

Geometric algorithms for cavity detection on protein surfaces

Macromolecular structures such as proteins heavily empower cellular processes or functions. These biological functions result from interactions between proteins and peptides, catalytic substrates, nucleotides or even human-made chemicals. Thus, several interactions can be distinguished: protein-ligand, protein-protein, protein-DNA, and so on. Furthermore, those interactions only happen under chemical- and shapecomplementarity conditions, and usually take place in regions known as binding sites. Typically, a protein consists of four structural levels. The primary structure of a protein is made up of its amino acid sequences (or chains). Its secondary structure essentially comprises -helices and -sheets, which are sub-sequences (or sub-domains) of amino acids of the primary structure. Its tertiary structure results from the composition of sub-domains into domains, which represent the geometric shape of the protein. Finally, the quaternary structure of a protein results from the aggregate of two or more tertiary structures, usually known as a protein complex. This thesis fits in the scope of structure-based drug design and protein docking. Specifically, one addresses the fundamental problem of detecting and identifying protein cavities, which are often seen as tentative binding sites for ligands in protein-ligand interactions. In general, cavity prediction algorithms split into three main categories: energy-based, geometry-based, and evolution-based. Evolutionary methods build upon evolutionary sequence conservation estimates; that is, these methods allow us to detect functional sites through the computation of the evolutionary conservation of the positions of amino acids in proteins. Energy-based methods build upon the computation of interaction energies between protein and ligand atoms. In turn, geometry-based algorithms build upon the analysis of the geometric shape of the protein (i.e., its tertiary structure) to identify cavities. This thesis focuses on geometric methods. We introduce here three new geometric-based algorithms for protein cavity detection. The main contribution of this thesis lies in the use of computer graphics techniques in the analysis and recognition of cavities in proteins, much in the spirit of molecular graphics and modeling. As seen further ahead, these techniques include field-of-view (FoV), voxel ray casting, back-face culling, shape diameter functions, Morse theory, and critical points. The leading idea is to come up with protein shape segmentation, much like we commonly do in mesh segmentation in computer graphics. In practice, protein cavity algorithms are nothing more than segmentation algorithms designed for proteins.Estruturas macromoleculares tais como as proteínas potencializam processos ou funções celulares. Estas funções resultam das interações entre proteínas e peptídeos, substratos catalíticos, nucleótideos, ou até mesmo substâncias químicas produzidas pelo homem. Assim, há vários tipos de interacções: proteína-ligante, proteína-proteína, proteína-DNA e assim por diante. Além disso, estas interações geralmente ocorrem em regiões conhecidas como locais de ligação (binding sites, do inglês) e só acontecem sob condições de complementaridade química e de forma. É também importante referir que uma proteína pode ser estruturada em quatro níveis. A estrutura primária que consiste em sequências de aminoácidos (ou cadeias), a estrutura secundária que compreende essencialmente por hélices e folhas , que são subsequências (ou subdomínios) dos aminoácidos da estrutura primária, a estrutura terciária que resulta da composição de subdomínios em domínios, que por sua vez representa a forma geométrica da proteína, e por fim a estrutura quaternária que é o resultado da agregação de duas ou mais estruturas terciárias. Este último nível estrutural é frequentemente conhecido por um complexo proteico. Esta tese enquadra-se no âmbito da conceção de fármacos baseados em estrutura e no acoplamento de proteínas. Mais especificamente, aborda-se o problema fundamental da deteção e identificação de cavidades que são frequentemente vistos como possíveis locais de ligação (putative binding sites, do inglês) para os seus ligantes (ligands, do inglês). De forma geral, os algoritmos de identificação de cavidades dividem-se em três categorias principais: baseados em energia, geometria ou evolução. Os métodos evolutivos baseiam-se em estimativas de conservação das sequências evolucionárias. Isto é, estes métodos permitem detectar locais funcionais através do cálculo da conservação evolutiva das posições dos aminoácidos das proteínas. Em relação aos métodos baseados em energia estes baseiam-se no cálculo das energias de interação entre átomos da proteína e do ligante. Por fim, os algoritmos geométricos baseiam-se na análise da forma geométrica da proteína para identificar cavidades. Esta tese foca-se nos métodos geométricos. Apresentamos nesta tese três novos algoritmos geométricos para detecção de cavidades em proteínas. A principal contribuição desta tese está no uso de técnicas de computação gráfica na análise e reconhecimento de cavidades em proteínas, muito no espírito da modelação e visualização molecular. Como pode ser visto mais à frente, estas técnicas incluem o field-of-view (FoV), voxel ray casting, back-face culling, funções de diâmetro de forma, a teoria de Morse, e os pontos críticos. A ideia principal é segmentar a proteína, à semelhança do que acontece na segmentação de malhas em computação gráfica. Na prática, os algoritmos de detecção de cavidades não são nada mais que algoritmos de segmentação de proteínas

Self Assembly Problems of Anisotropic Particles in Soft Matter.

Anisotropic building blocks assembled from colloidal particles are attractive building blocks for self-assembled materials because their complex interactions can be exploited to drive self-assembly. In this dissertation we address the self-assembly of anisotropic particles from multiple novel computational and mathematical angles. First, we accelerate algorithms for modeling systems of anisotropic particles via massively parallel GPUs. We provide a scheme for generating statistically robust pseudo-random numbers that enables GPU acceleration of Brownian and dissipative particle dynamics. We also show how rigid body integration can be accelerated on a GPU. Integrating these two algorithms into a GPU-accelerated molecular dynamics code (HOOMD-blue), make a single GPU the ideal computing environment for modeling the self-assembly of anisotropic nanoparticles. Second, we introduce a new mathematical optimization problem, filling, a hybrid of the familiar shape packing and covering problem, which can be used to model shaped particles. We study the rich mathematical structures of the solution space and provide computational methods for finding optimal solutions for polygons and convex polyhedra. We present a sequence of isosymmetric optimal filling solutions for the Platonic solids. We then consider the filling of a hyper-cone in dimensions two to eight and show the solution remains scale-invariant but dependent on dimension. Third, we study the impact of size variation, polydispersity, on the self-assembly of an anisotropic particle, the polymer-tethered nanosphere, into ordered phases. We show that the local nanoparticle packing motif, icosahedral or crystalline, determines the impact of polydispersity on energy of the system and phase transitions. We show how extensions of the Voronoi tessellation can be calculated and applied to characterize such micro-segregated phases. By applying a Voronoi tessellation, we show that properties of the individual domains can be studied as a function of system properties such as temperature and concentration. Last, we consider the thermodynamically driven self-assembly of terminal clusters of particles. We predict that clusters related to spherical codes, a mathematical sequence of points, can be synthesized via self-assembly. These anisotropic clusters can be tuned to different anisotropies via the ratio of sphere diameters and temperature. The method suggests a rich new way for assembling anisotropic building blocks.Ph.D.Applied Physics and Scientific ComputingUniversity of Michigan, Horace H. Rackham School of Graduate Studieshttp://deepblue.lib.umich.edu/bitstream/2027.42/91576/1/phillicl_1.pd

LIPIcs, Volume 258, SoCG 2023, Complete Volume

LIPIcs, Volume 258, SoCG 2023, Complete Volum

Large bichromatic point sets admit empty monochromatic 4-gons

We consider a variation of a problem stated by Erd˝os and Szekeres in 1935 about the existence of a number fES(k) such that any set S of at least fES(k) points in general position in the plane has a subset of k points that are the vertices of a convex k-gon. In our setting the points of S are colored, and we say that a (not necessarily convex) spanned polygon is monochromatic if all its vertices have the same color. Moreover, a polygon is called empty if it does not contain any points of S in its interior. We show that any bichromatic set of n ≥ 5044 points in R2 in general position determines at least one empty, monochromatic quadrilateral (and thus linearly many).Postprint (published version

Efficient computation of discrete Voronoi diagram and homotopy-preserving simplified medial axis of a 3d polyhedron

The Voronoi diagram is a fundamental geometric data structure and has been well studied in computational geometry and related areas. A Voronoi diagram defined using the Euclidean distance metric is also closely related to the Blum medial axis, a well known skeletal representation. Voronoi diagrams and medial axes have been shown useful for many 3D computations and operations, including proximity queries, motion planning, mesh generation, finite element analysis, and shape analysis. However, their application to complex 3D polyhedral and deformable models has been limited. This is due to the difficulty of computing exact Voronoi diagrams in an efficient and reliable manner. In this dissertation, we bridge this gap by presenting efficient algorithms to compute discrete Voronoi diagrams and simplified medial axes of 3D polyhedral models with geometric and topological guarantees. We apply these algorithms to complex 3D models and use them to perform interactive proximity queries, motion planning and skeletal computations. We present three new results. First, we describe an algorithm to compute 3D distance fields of geometric models by using a linear factorization of Euclidean distance vectors. This formulation maps directly to the linearly interpolating graphics rasterization hardware and enables us to compute distance fields of complex 3D models at interactive rates. We also use clamping and culling algorithms based on properties of Voronoi diagrams to accelerate this computation. We introduce surface distance maps, which are a compact distance vector field representation based on a mesh parameterization of triangulated two-manifolds, and use them to perform proximity computations. Our second main result is an adaptive sampling algorithm to compute an approximate Voronoi diagram that is homotopy equivalent to the exact Voronoi diagram and preserves topological features. We use this algorithm to compute a homotopy-preserving simplified medial axis of complex 3D models. Our third result is a unified approach to perform different proximity queries among multiple deformable models using second order discrete Voronoi diagrams. We introduce a new query called N-body distance query and show that different proximity queries, including collision detection, separation distance and penetration depth can be performed based on Nbody distance query. We compute the second order discrete Voronoi diagram using graphics hardware and use distance bounds to overcome the sampling errors and perform conservative computations. We have applied these queries to various deformable simulations and observed up to an order of magnitude improvement over prior algorithms

Skeletonization and segmentation of binary voxel shapes

Preface. This dissertation is the result of research that I conducted between January 2005 and December 2008 in the Visualization research group of the Technische Universiteit Eindhoven. I am pleased to have the opportunity to thank a number of people that made this work possible. I owe my sincere gratitude to Alexandru Telea, my supervisor and first promotor. I did not consider pursuing a PhD until my Master’s project, which he also supervised. Due to our pleasant collaboration from which I learned quite a lot, I became convinced that becoming a doctoral student would be the right thing to do for me. Indeed, I can say it has greatly increased my knowledge and professional skills. Alex, thank you for our interesting discussions and the freedom you gave me in conducting my research. You made these four years a pleasant experience. I am further grateful to Jack vanWijk, my second promotor. Our monthly discussions were insightful, and he continuously encouraged me to take a more formal and scientific stance. I would also like to thank Prof. Jan de Graaf from the department of mathematics for our discussions on some of my conjectures. His mathematical rigor was inspiring. I am greatly indebted to the Netherlands Organisation for Scientific Research (NWO) for funding my PhD project (grant number 612.065.414). I thank Prof. Kaleem Siddiqi, Prof. Mark de Berg, and Dr. Remco Veltkamp for taking part in the core doctoral committee and Prof. Deborah Silver and Prof. Jos Roerdink for participating in the extended committee. Our Visualization group provides a great atmosphere to do research in. In particular, I would like to thank my fellow doctoral students Frank van Ham, Hannes Pretorius, Lucian Voinea, Danny Holten, Koray Duhbaci, Yedendra Shrinivasan, Jing Li, NielsWillems, and Romain Bourqui. They enabled me to take my mind of research from time to time, by discussing political and economical affairs, and more trivial topics. Furthermore, I would like to thank the senior researchers of our group, Huub van de Wetering, Kees Huizing, and Michel Westenberg. In particular, I thank Andrei Jalba for our fruitful collaboration in the last part of my work. On a personal level, I would like to thank my parents and sister for their love and support over the years, my friends for providing distractions outside of the office, and Michelle for her unconditional love and ability to light up my mood when needed

Collection of abstracts of the 24th European Workshop on Computational Geometry

International audienceThe 24th European Workshop on Computational Geomety (EuroCG'08) was held at INRIA Nancy - Grand Est & LORIA on March 18-20, 2008. The present collection of abstracts contains the 63 scientific contributions as well as three invited talks presented at the workshop

Interactive Visualization of Molecular Dynamics Simulation Data

Molecular Dynamics Simulations (MD) plays an essential role in the field of computational biology. The simulations produce extensive high-dimensional, spatio-temporal data describ-ing the motion of atoms and molecules. A central challenge in the field is the extraction and visualization of useful behavioral patterns from these simulations. Throughout this thesis, I collaborated with a computational biologist who works on Molecular Dynamics (MD) Simu-lation data. For the sake of exploration, I was provided with a large and complex membrane simulation. I contributed solutions to his data challenges by developing a set of novel visual-ization tools to help him get a better understanding of his simulation data. I employed both scientific and information visualization, and applied concepts of abstraction and dimensions projection in the proposed solutions. The first solution enables the user to interactively fil-ter and highlight dynamic and complex trajectory constituted by motions of molecules. The molecular dynamic trajectories are identified based on path length, edge length, curvature, and normalized curvature, and their combinations. The tool exploits new interactive visual-ization techniques and provides a combination of 2D-3D path rendering in a dual dimension representation to highlight differences arising from the 2D projection on a plane. The sec-ond solution introduces a novel abstract interaction space for Protein-Lipid interaction. The proposed solution addresses the challenge of visualizing complex, time-dependent interactions between protein and lipid molecules. It also proposes a fast GPU-based implementation that maps lipid-constituents involved in the interaction onto the abstract protein interaction space. I also introduced two abstract level-of-detail (LoD) representations with six levels of detail for lipid molecules and protein interaction. Finally, I proposed a novel framework consisting of four linked views: A time-dependent 3D view, a novel hybrid view, a clustering timeline, and a details-on-demand window. The framework exploits abstraction and projection to enable the user to study the molecular interaction and the behavior of the protein-protein interaction and clusters. I introduced a selection of visual designs to convey the behavior of protein-lipid interaction and protein-protein interaction through a unified coordinate system. Abstraction is used to present proteins in hybrid 2D space, and a projected tiled space is used to present both Protein-Lipid Interaction (PLI) and Protein-Protein Interaction (PPI) at the particle level in a heat-map style visual design. Glyphs are used to represent PPI at the molecular level. I coupled visually separable visual designs in a unified coordinate space. The result lets the user study both PLI and PPI separately, or together in a unified visual analysis framework