Point-set manifold processing for computational mechanics: thin shells, reduced order modeling, cell motility and molecular conformations

In many applications, one would like to perform calculations on smooth manifolds of dimension d embedded in a high-dimensional space of dimension D. Often, a continuous description of such manifold is not known, and instead it is sampled by a set of scattered points in high dimensions. This poses a serious challenge. In this thesis, we approximate the point-set manifold as an overlapping set of smooth parametric descriptions, whose geometric structure is revealed by statistical learning methods, and then parametrized by meshfree methods. This approach avoids any global parameterization, and hence is applicable to manifolds of any genus and complex geometry. It combines four ingredients: (1) partitioning of the point set into subregions of trivial topology, (2) the automatic detection of the local geometric structure of the manifold by nonlinear dimensionality reduction techniques, (3) the local parameterization of the manifold using smooth meshfree (here local maximum-entropy) approximants, and (4) patching together the local representations by means of a partition of unity. In this thesis we show the generality, flexibility, and accuracy of the method in four different problems. First, we exercise it in the context of Kirchhoff-Love thin shells, (d=2, D=3). We test our methodology against classical linear and non linear benchmarks in thin-shell analysis, and highlight its ability to handle point-set surfaces of complex topology and geometry. We then tackle problems of much higher dimensionality. We perform reduced order modeling in the context of finite deformation elastodynamics, considering a nonlinear reduced configuration space, in contrast with classical linear approaches based on Principal Component Analysis (d=2, D=10000's). We further quantitatively unveil the geometric structure of the motility strategy of a family of micro-organisms called Euglenids from experimental videos (d=1, D~30000's). Finally, in the context of enhanced sampling in molecular dynamics, we automatically construct collective variables for the molecular conformational dynamics (d=1...6, D~30,1000's)

Computational Topology Methods for Shape Modelling Applications

This thesis deals with computational topology, a recent branch of research that involves both mathematics and computer science, and tackles the problem of discretizing the Morse theory to functions defined on a triangle mesh. The application context of Morse theory in general, and Reeb graphs in particular, deals with the analysis of geometric shapes and the extraction of skeletal structures that synthetically represents shape, preserving the topological properties and the main morphological characteristics. Regarding Computer Graphics, shapes, that is a one-, two- or higher- dimensional connected, compact space having a visual appearance, are typically approximated by digital models. Since topology focuses on the qualitative properties of spaces, such as the connectedness and how many and what type of holes it has, topology is the best tool to describe the shape of a mathematical model at a high level of abstraction. Geometry, conversely, is mainly related to the quantitative characteristics of a shape. Thus, the combination of topology and geometry creates a new generation of tools that provide a computational description of the most representative features of the shape along with their relationship. Extracting qualitative information, that is the information related to semantic of the shape and its morphological structure, from discrete models is a central goal in shape modeling. In this thesis a conceptual model is proposed which represents a given surface based on topological coding that defines a sketch of the surface, discarding irrelevant details and classifying its topological type. The approach is based on Morse theory and Reeb graphs, which provide a very useful shape abstraction method for the analysis and structuring of the information contained in the geometry of the discrete shape model. To fully develop the method, both theoretical and computational aspects have been considered, related to the definition and the extension of the Reeb graph to the discrete domain. For the definition and automatic construction of the conceptual model, a new method has been developed that analyzes and characterizes a triangle mesh with respect to the behavior of a real and at least continuous function defined on the mesh. The proposed solution handles also degenerate critical points, such as non-isolated critical points. To do that, the surface model is characterized using a contour-based strategy, recognizing critical areas instead of critical points and coding the evolution of the contour levels in a graph-like structure, named Extended Reeb Graph, (ERG), which is a high-level abstract model suitable for representing and manipulating piece-wise linear surfaces. The descriptive power of the (ERG) has been also augmented with the introduction of geometric information together with the topological ones, and it has been also studied the relation between the extracted topological and morphological features with respect to the real characteristics of the surface, giving and evaluation of the dimension of the discarded details. Finally, the effectiveness of our description framework has been evaluated in several application contexts