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In the study of packed granular materials, the performance of a sample (e.g., the detonation of a high-energy explosive) often correlates to measurements of a fluid flowing through it. The "effective surface area," the surface area accessible to the airflow, is typically measured using a permeametry apparatus that relates the flow conductance to the permeable surface area via the Carman-Kozeny equation. This equation allows calculating the flow rate of a fluid flowing through the granules packed in the sample for a given pressure drop. However, Carman-Kozeny makes inherent assumptions about tunnel shapes and flow paths that may not accurately hold in situations where the particles possess a wide distribution in shapes, sizes, and aspect ratios, as is true with many powdered systems of technological and commercial interest. To address this challenge, we replicate these measurements virtually on micro-CT images of the powdered material, introducing a new Pore Network Model based on the skeleton of the Morse-Smale complex. Pores are identified as basins of the complex, their incidence encodes adjacency, and the conductivity of the capillary between them is computed from the cross-section at their interface. We build and solve a resistive network to compute an approximate laminar fluid flow through the pore structure. We provide two means of estimating flow-permeable surface area: (i) by direct computation of conductivity, and (ii) by identifying dead-ends in the flow coupled with isosurface extraction and the application of the Carman-Kozeny equation, with the aim of establishing consistency over a range of particle shapes, sizes, porosity levels, and void distribution patterns. [ABSTRACT FROM AUTHOR]

Researchers in the field of connectomics are working to reconstruct a map of neural connections in the brain in order to understand at a fundamental level how the brain processes information. Constructing this wiring diagram is done by tracing neurons through high-resolution image stacks acquired with fluorescence microscopy imaging techniques. While a large number of automatic tracing algorithms have been proposed, these frequently rely on local features in the data and fail on noisy data or ambiguous cases, requiring time-consuming manual correction. As a result, manual and semi-automatic tracing methods remain the state-of-the-art for creating accurate neuron reconstructions. We propose a new semi-automatic method that uses topological features to guide users in tracing neurons and integrate this method within a virtual reality (VR) framework previously used for manual tracing. Our approach augments both visualization and interaction with topological elements, allowing rapid understanding and tracing of complex morphologies. In our pilot study, neuroscientists demonstrated a strong preference for using our tool over prior approaches, reported less fatigue during tracing, and commended the ability to better understand possible paths and alternatives. Quantitative evaluation of the traces reveals that users' tracing speed increased, while retaining similar accuracy compared to a fully manual approach. [ABSTRACT FROM AUTHOR]

Topological approaches to data analysis can answer complex questions about the number, connectivity, and scale of intrinsic features in scalar data. However, the global nature of many topological structures makes their computation challenging at scale, and thus often limits the size of data that can be processed. One key quality to achieving scalability and performance on modern architectures is data locality, i.e., a process operates on data that resides in a nearby memory system, avoiding frequent jumps in data access patterns. From this perspective, topological computations are particularly challenging because the implied data structures represent features that can span the entire data set, often requiring a global traversal phase that limits their scalability. Traditionally, expensive preprocessing is considered an acceptable trade-off as it accelerates all subsequent queries. Most published use cases, however, explore only a fraction of all possible queries, most often those returning small, local features. In these cases, much of the global information is not utilized, yet computing it dominates the overall response time. We address this challenge for merge trees, one of the most commonly used topological structures. In particular, we propose an alternative representation, the merge forest, a collection of local trees corresponding to regions in a domain decomposition. Local trees are connected by a bridge set that allows us to recover any necessary global information at query time. The resulting system couples (i) a preprocessing that scales linearly in practice with (ii) fast runtime queries that provide the same functionality as traditional queries of a global merge tree. We test the scalability of our approach on a shared-memory parallel computer and demonstrate how data structure locality enables the analysis of large data with an order of magnitude performance improvement over the status quo. Furthermore, a merge forest reduces the memory overhead compared to a global merge tree and enables the processing of data sets that are an order of magnitude larger than possible with previous algorithms. [ABSTRACT FROM AUTHOR]

Topological techniques have proven to be a powerful tool in the analysis and visualization of large-scale scientific data. In particular, the Morse-Smale complex and its various components provide a rich framework for robust feature definition and computation. Consequently, there now exist a number of approaches to compute Morse-Smale complexes for large-scale data in parallel. However, existing techniques are based on discrete concepts which produce the correct topological structure but are known to introduce grid artifacts in the resulting geometry. Here, we present a new approach that combines parallel streamline computation with combinatorial methods to construct a high-quality discrete Morse-Smale complex. In addition to being invariant to the orientation of the underlying grid, this algorithm allows users to selectively build a subset of features using high-quality geometry. In particular, a user may specifically select which ascending/descending manifolds are reconstructed with improved accuracy, focusing computational effort where it matters for subsequent analysis. This approach computes Morse-Smale complexes for larger data than previously feasible with significant speedups. We demonstrate and validate our approach using several examples from a variety of different scientific domains, and evaluate the performance of our method. [ABSTRACT FROM AUTHOR]

We introduce T opoMS, a computational tool enabling detailed topological analysis of molecular and condensed‐matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared‐memory parallel approach, T opoMS provides scalable, numerically robust, and topologically consistent analysis. T opoMS can be used as a command‐line tool or with a GUI (graphical user interface), where the latter also enables an interactive exploration of the molecular graph. This paper presents algorithmic details of T opoMS and compares it with state‐of‐the‐art tools: Bader charge analysis v1.0 (Arnaldsson et al., 01/11/17) and molecular graph extraction using Critic2 (Otero‐de‐la‐Roza et al., Comput. Phys. Commun. 2014, 185, 1007). T opoMS not only combines the functionality of these individual codes but also demonstrates up to 4× performance gain on a standard laptop, faster convergence to fine‐grid solution, robustness against lattice bias, and topological consistency. T opoMS is released publicly under BSD License. © 2018 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermally annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials. [ABSTRACT FROM AUTHOR]

Morse-Smale (MS) complexes have been gaining popularity as a tool for feature-driven data analysis and visualization. However, the quality of their geometric embedding and the sole dependence on the input scalar field data can limit their applicability when expressing application-dependent features. In this paper we introduce a new combinatorial technique to compute an MS complex that conforms to both an input scalar field and an additional, prior segmentation of the domain. The segmentation constrains the MS complex computation guaranteeing that boundaries in the segmentation are captured as separatrices of the MS complex. We demonstrate the utility and versatility of our approach with two applications. First, we use streamline integration to determine numerically computed basins/mountains and use the resulting segmentation as an input to our algorithm. This strategy enables the incorporation of prior flow path knowledge, effectively resulting in an MS complex that is as geometrically accurate as the employed numerical integration. Our second use case is motivated by the observation that often the data itself does not explicitly contain features known to be present by a domain expert. We introduce edit operations for MS complexes so that a user can directly modify their features while maintaining all the advantages of a robust topology-based representation. [ABSTRACT FROM PUBLISHER]

This paper introduces an efficient algorithm for computing the Reeb graph of a scalar function f defined on a volumetric mesh M in R³. We introduce a procedure called loop-surgery that transforms M into a mesh M' by a sequence of cuts and guarantees the Reeb graph of f(M') to be loop free. Therefore, loop surgery reduces Reeb graph computation to the simpler problem of computing a contour tree, for which well-known algorithms exist that are theoretically efficient (O(n log n)) and fast in practice. Inverse cuts reconstruct the loops removed at the beginning. The time complexity of our algorithm is that of a contour tree computation plus a loop surgery overhead, which depends on the number of handles of the mesh. Our systematic experiments confirm that for real-life volumetric data, this overhead is comparable to the computation of the contour tree, demonstrating virtually linear scalability on meshes ranging from 70 thousand to 3.5 million tetrahedra. Performance numbers show that our algorithm, although restricted to volumetric data, has an average speedup factor of 6,500 over the previous fastest techniques, handling larger and more complex data-sets. We demonstrate the versatility of our approach by extending fast topologically clean isosurface extraction to non-simply connected domains. We apply this technique in the context of pressure analysis for mechanical design. In this case, our technique produces results in matter of seconds even for the largest models. For the same models, previous Reeb graph techniques do not produce a result. [ABSTRACT FROM AUTHOR]

The article reports on the use of a topology-based multiscale analysis to help scientists understand complex scientific data. Included in this method are hierarchical function decomposition and geometry-based mesh decimation. The foundation for topological analysis of scalar fields is provided by the Morse theory. One of the domain discretization techniques is simplicial decompositions. The relationship between topological features and critical points is illustrated.

The Morse-Smale (MS) complex has proven to be a useful tool in extracting and visualizing features from scalar-valued data. However, efficient computation of the MS complex for large scale data remains a challenging problem. We describe a new algorithm and easily extensible framework for computing MS complexes for large scale data of any dimension where scalar values are given at the vertices of a closure-finite and weak topology (OW) complex, therefore enabling computation on a wide variety of meshes such as regular grids, simplicial meshes, and adaptive multiresolution (AMR) meshes. A new divide-and-conquer strategy allows for memory-efficient computation of the MS complex and simplification on-the-fly to control the size of the output. In addition to being able to handle various data formats, the framework supports implementation-specific optimizations, for example, for regular data. We present the complete characterization of critical point cancellations in all dimensions. This technique enables the topology based analysis of large data on off-the-shelf computers. In particular we demonstrate the first full computation of the MS complex for a 1 billion/1024³ node grid on a laptop computer with 2Gb memory. [ABSTRACT FROM AUTHOR]

The Morse-Smale complex is an efficient representation of the gradient behavior of a scalar function, and critical points paired by the complex identify topological features and their importance. We present an algorithm that constructs the Morse-Smale complex in a series of sweeps through the data, identifying various components of the complex in a consistent manner. All components of the complex, both geometric and topological, are computed, providing a complete decomposition of the domain. Efficiency is maintained by representing the geometry of the complex in terms of point sets. [ABSTRACT FROM AUTHOR]

Analysis of the results obtained from material simulations is important in the physical sciences. Our research was motivated by the need to investigate the properties of a simulated porous solid as it is hit by a projectile. This paper describes two techniques for the generation of distance fields containing a minimal number of topological features, and we use them to identify features of the material. We focus on distance fields defined on a volumetric domain considering the distance to a given surface embedded within the domain. Topological features of the field are characterized by its critical points. Our first method begins with a distance field that is computed using a standard approach, and simplifies this field using ideas from Morse theory. We present a procedure for identifying and extracting a feature set through analysis of the MS complex, and apply it to find the invariants in the clean distance field. Our second method proceeds by advancing a front, beginning at the surface, and locally controlling the creation of new critical points. We demonstrate the value of topologically clean distance fields for the analysis of filament structures in porous solids. Our methods produce a curved skeleton representation of the filaments that helps material scientists to perform a detailed qualitative and quantitative analysis of pores, and hence infer important material properties. Furthermore, we provide a set of criteria for finding the "difference" between two skeletal structures, and use this to examine how the structure of the porous solid changes over several timesteps in the simulation of the particle impact. [ABSTRACT FROM AUTHOR]

This paper describes an efficient combinatorial method for simplification of topological features in a 3D scalar function. The Morse-Smale complex, which provides a succinct representation of a function's associated gradient flow field, is used to identify topological features and their significance. The simplification process, guided by the Morse-Smale complex, proceeds by repeatedly applying two atomic operations that each remove a pair of critical points from the complex. Efficient storage of the complex results in execution of these atomic operations at interactive rates. Visualization of the simplified complex shows that the simplification preserves significant topological features while removing small features and noise. [ABSTRACT FROM AUTHOR]

In this paper, we characterize the range of features that can be extracted from an Morse-Smale complex and describe a unified query language to extract them. We provide a visual dictionary to guide users when defining features in terms of these queries. We demonstrate our topology-rich visualization pipeline in a tool that interactively queries the MS complex to extract features at multiple resolutions, assigns rendering attributes, and combines traditional volume visualization with the extracted features. The flexibility and power of this approach is illustrated with examples showing novel features. [ABSTRACT FROM AUTHOR]