Abstract Uncertainty in experimental measurements makes it challenging to determine which features are intrinsic to the phenomenon and which are most stable and reliable. Granular materials, such as sand, form a complex system in which the forces between individual particles influence the material's macroscopic behavior. However, these forces are also subject to uncertainty, as repeated measurements can yield different results. In this paper, we investigate how to model and visually analyze the uncertain structure of forces in granular materials. We adopt different perspectives on uncertainty by considering it as variance, probability, or additional variable. For a nuanced analysis of granular material data, we propose combining visualizations that represent these perspectives into a single visual analytics approach. We integrate uncertainty‐aware spatial visualizations that convey the probability of features, visualizations of derived measures and their variance over changes in the packing fraction, and overviews of varying probability thresholds. Finally, we evaluate our proposed approach in a case study conducted together with geotechnical engineers for the example of a 2D ensemble of photoelastic disks.

This paper presents an interactive analysis framework for exploring data from photoelastic disk experiments, which serve as a model for two-dimensional granular materials. Granular materials, composed of discrete particles such as sand or gravel, exhibit behaviors resembling fluid or solid states depending on the system configuration. These behaviors arise from interparticle contact forces, which form complex force networks that govern the material's macroscopic behavior. Our framework is specifically designed to analyze such 2D ensembles of dynamic force networks, enabling the identification and characterization of their underlying structures. The framework is built around a topology-based, multiscale data segmentation in terms of force chains and cycles. The analysis methods are structured across three levels: (1) multiscale analysis of individual instances under specific loading conditions, (2) detailed exploration of single experiments encompassing a series of loading and unloading cycles, and (3) comparative analysis across experiments conducted under similar and differing setups. We demonstrate the capabilities of our framework with a case study for each of these levels.

Abstract Oceanographers rely on visual analysis to interpret model simulations, identify events and phenomena, and track dynamic ocean processes. The ever increasing resolution and complexity of ocean data due to its dynamic nature and multivariate relationships demands a scalable and adaptable visualization tool for interactive exploration. We introduce pyParaOcean, a scalable and interactive visualization system designed specifically for ocean data analysis. pyParaOcean offers specialized modules for common oceanographic analysis tasks, including eddy identification and salinity movement tracking. These modules seamlessly integrate with ParaView as filters, ensuring a user‐friendly and easy‐to‐use system while leveraging the parallelization capabilities of ParaView and a plethora of inbuilt general‐purpose visualization functionalities. The creation of an auxiliary dataset stored as a Cinema database helps address I/O and network bandwidth bottlenecks while supporting the generation of quick overview visualizations. We present a case study on the Bay of Bengal to demonstrate the utility of the system and scaling studies to evaluate the efficiency of the system.

Photoinduced electronic transitions are complex quantum-mechanical processes where electrons move between energy levels due to the absorption of light. This induces dynamics i.e., coupled changes in the electronic structure and nuclear geometry, that drive physical and chemical processes of importance in diverse fields ranging from photobiology and materials design to medicine. The evolving electronic structure can be characterized by two electron density fields: hole and particle natural transition orbitals (NTOs). A study of the two density fields helps understand the movement of electronic charge from one part of the molecule to another, specifically the donor and acceptor regions. Previous works in this area rely on side-by-side visual comparisons of isosurfaces, statistical approaches, or visual analysis of bivariate fields restricted to limited time instances. We propose a new method to analyze time-varying bivariate fields with a large number of instances, as pertinent to understand electronic structure changes during light-induced dynamics. Since the NTO fields depend on the nuclear geometry, the nuclear motion leads to a large number of bivariate field instances. Structures like tracking graphs have been used to analyze time-varying univariate fields. This article presents a structured and practical approach to feature-directed visual exploration of time-varying bivariate fields using continuous scatterplots (CSPs) and image moment-based descriptors, tailored for studying the evolving electronic structure following photoexcitation. The CSP of the bivariate field at every time step is represented using an image moment vector of length 4. The collection of all image moment vector descriptors is considered as a point cloud in $\mathbb {R}^{4}$R4 and visualized using principal component analysis. Choosing an appropriate pair of principal components results in a representation of the point cloud as a curve on the plane. This representation supports tasks such as identifying interesting time steps, identifying patterns within the bivariate field, and tracking their evolution over time. We present two case studies on excited-state dynamics in molecular systems that demonstrate how the time-varying bivariate field analysis helps provide application-specific insights.

An atmospheric front is an imaginary surface that separates two distinct air masses and is commonly defined as the warm-air side of a frontal zone with high gradients of atmospheric temperature and humidity (Fig. 1, left). These fronts are a widely used conceptual model in meteorology, which are often encountered in the literature as two-dimensional (2D) front lines on surface analysis charts. This paper presents a method for computing three-dimensional (3D) atmospheric fronts as surfaces that is capable of extracting continuous and well-confined features suitable for 3D visual analysis, spatiotemporal tracking, and statistical analyses (Fig. 1, middle, right). Recently developed contour-based methods for 3D front extraction rely on computing the third derivative of a moist potential temperature field. Additionally, they require the field to be smoothed to obtain continuous large-scale structures. This paper demonstrates the feasibility of an alternative method to front extraction using ridge surface computation. The proposed method requires only the second derivative of the input field and produces accurate structures even from unsmoothed data. An application of the ridge-based method to a data set corresponding to Cyclone Friederike demonstrates its benefits and utility towards visual analysis of the full 3D structure of fronts.

Abstract We introduce time‐varying extremum graph (tveg), a topological structure to support visualization and analysis of a time‐varying scalar field. The extremum graph is a sub‐structure of the Morse–Smale complex. It captures the adjacency relationship between cells in the Morse decomposition of a scalar field. We define the tveg as a time‐varying extension of the extremum graph and demonstrate how it captures salient feature tracks within a dynamic scalar field. We formulate the construction of the tveg as an optimization problem and describe an algorithm for computing the graph. We also demonstrate the capabilities of tveg towards identification and exploration of topological events such as deletion, generation, split and merge within a dynamic scalar field via comprehensive case studies including a viscous fingers and a 3D von Kármán vortex street dataset.

Electronic transitions in molecules due to the absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to determine the nature of electronic transitions, namely which subgroups of the molecule are involved in the transition by donating or accepting electrons, followed by an investigation of the variation in the donor-acceptor behavior for different transitions or conformations of the molecules. In this article, we present a novel approach for the analysis of a bivariate field and show its applicability to the study of electronic transitions. This approach is based on two novel operators, the continuous scatterplot (CSP) lens operator and the CSP peel operator, that enable effective visual analysis of bivariate fields. Both operators can be applied independently or together to facilitate analysis. The operators motivate the design of control polygon inputs to extract fiber surfaces of interest in the spatial domain. The CSPs are annotated with a quantitative measure to further support the visual analysis. We study different molecular systems and demonstrate how the CSP peel and CSP lens operators help identify and study donor and acceptor characteristics in molecular systems.

Abstract The extremum graph is a succinct representation of the Morse decomposition of a scalar field. It has increasingly become a useful data structure that supports topological feature‐directed visualization of 2D/3D scalar fields, and enables dimensionality reduction together with exploratory analysis of high‐dimensional scalar fields. Current methods that employ the extremum graph compute it either using a simple sequential algorithm for computing the Morse decomposition or by computing the more detailed Morse–Smale complex. Both approaches are typically limited to two and three‐dimensional scalar fields. We describe a GPU–CPU hybrid parallel algorithm for computing the extremum graph of scalar fields in all dimensions. The proposed shared memory algorithm utilizes both fine‐grained parallelism and task parallelism to achieve efficiency. An open source software library, tachyon, that implements the algorithm exhibits superior performance and good scaling behaviour.

Comparative analysis of scalar fields is an important problem with various applications including feature-directed visualization and feature tracking in time-varying data. Comparing topological structures that are abstract and succinct representations of the scalar fields lead to faster and meaningful comparison. While there are many distance or similarity measures to compare topological structures in a global context, there are no known measures for comparing topological structures locally. While the global measures have many applications, they do not directly lend themselves to fine-grained analysis across multiple scales. We define a local variant of the tree edit distance and apply it towards local comparative analysis of merge trees with support for finer analysis. We also present experimental results on time-varying scalar fields, 3D cryo-electron microscopy data, and other synthetic data sets to show the utility of this approach in applications like symmetry detection and feature tracking.

The Morse-Smale complex is a well studied topological structure that represents the gradient flow behavior between critical points of a scalar function. It supports multi-scale topological analysis and visualization of feature-rich scientific data. Several parallel algorithms have been proposed towards the fast computation of the 3D Morse-Smale complex. Its computation continues to pose significant algorithmic challenges. In particular, the non-trivial structure of the connections between the saddle critical points are not amenable to parallel computation. This paper describes a fine grained parallel algorithm for computing the Morse-Smale complex and a GPU implementation (gmsc). The algorithm first determines the saddle-saddle reachability via a transformation into a sequence of vector operations, and next computes the paths between saddles by transforming it into a sequence of matrix operations. Computational experiments show that the method achieves up to 8.6× speedup over pyms3d and 6× speedup over TTK, the current shared memory implementations. The paper also presents a comprehensive experimental analysis of different steps of the algorithm and reports on their contribution towards runtime performance. Finally, it introduces a CPU based data parallel algorithm for simplifying the Morse-Smale complex via iterative critical point pair cancellation.

We present a visual analysis environment based on a multi-scale partitioning of a 2d domain into regions bounded by cycles in weighted planar embedded graphs. The work has been inspired by an application in granular materials research, where the question of scale plays a fundamental role in the analysis of material properties. We propose an efficient algorithm to extract the hierarchical cycle structure using persistent homology. The core of the algorithm is a filtration on a dual graph exploiting Alexander’s duality. The resulting partitioning is the basis for the derivation of statistical properties that can be explored in a visual environment. We demonstrate the proposed pipeline on a few synthetic and one real-world data set.

Abstract We present a pipeline for the interactive visual analysis and exploration of molecular electronic transition ensembles. Each ensemble member is specified by a molecular configuration, the charge transfer between two molecular states, and a set of physical properties. The pipeline is targeted towards theoretical chemists, supporting them in comparing and characterizing electronic transitions by combining automatic and interactive visual analysis. A quantitative feature vector characterizing the electron charge transfer serves as the basis for hierarchical clustering as well as for the visual representations. The interface for the visual exploration consists of four components. A dendrogram provides an overview of the ensemble. It is augmented with a level of detail glyph for each cluster. A scatterplot using dimensionality reduction provides a second visualization, highlighting ensemble outliers. Parallel coordinates show the correlation with physical parameters. A spatial representation of selected ensemble members supports an in‐depth inspection of transitions in a form that is familiar to chemists. All views are linked and can be used to filter and select ensemble members. The usefulness of the pipeline is shown in three different case studies.

Abstract The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed analysis requires a breakdown of these processes into components that can be interpreted via characteristic chemical properties. We approach these tasks by providing a detailed analysis of the electron density field. This entails methods to quantify and visualize electron localization and transfer from molecular subgroups combining spatial and abstract representations. The core of our method uses geometric segmentation of the electronic density field coupled with a graph‐theoretic formulation of charge transfer between molecular subgroups. The design of the methods has been guided by the goal of providing a generic and objective analysis following fundamental concepts. We illustrate the proposed approach using several case studies involving the study of electronic transitions in different molecular systems.

Abstract In topological data analysis and visualization, topological descriptors such as persistence diagrams, merge trees, contour trees, Reeb graphs, and Morse–Smale complexes play an essential role in capturing the shape of scalar field data. We present a state‐of‐the‐art report on scalar field comparison using topological descriptors. We provide a taxonomy of existing approaches based on visualization tasks associated with three categories of data: single fields, time‐varying fields, and ensembles. These tasks include symmetry detection, periodicity detection, key event/feature detection, feature tracking, clustering, and structure statistics. Our main contributions include the formulation of a set of desirable mathematical and computational properties of comparative measures, and the classification of visualization tasks and applications that are enabled by these measures.

The alpha complex, a subset of the Delaunay triangulation, has been extensively used as the underlying representation for biomolecular structures. We propose a GPU-based parallel algorithm for the computation of the alpha complex, which exploits the knowledge of typical spatial distribution and sizes of atoms in a biomolecule. Unlike existing methods, this algorithm does not require prior construction of the Delaunay triangulation. The algorithm computes the alpha complex in two stages. The first stage proceeds in a bottom-up fashion and computes a superset of the edges, triangles, and tetrahedra belonging to the alpha complex. The false positives from this estimation stage are removed in a subsequent pruning stage to obtain the correct alpha complex. Computational experiments on several biomolecules demonstrate the superior performance of the algorithm, up to a factor of 50 when compared to existing methods that are optimized for biomolecules.

Topological structures such as the merge tree provide an abstract and succinct representation of scalar fields. They facilitate effective visualization and interactive exploration of feature-rich data. A merge tree captures the topology of sub-level and super-level sets in a scalar field. Estimating the similarity between merge trees is an important problem with applications to feature-directed visualization of time-varying data. We present an approach based on tree edit distance to compare merge trees. The comparison measure satisfies metric properties, it can be computed efficiently, and the cost model for the edit operations is both intuitive and captures well-known properties of merge trees. Experimental results on time-varying scalar fields, 3D cryo electron microscopy data, shape data, and various synthetic datasets show the utility of the edit distance towards a feature-driven analysis of scalar fields.

Analyzing depressions plays an important role in meteorology, especially in the study of cyclones. In particular, the study of the temporal evolution of cyclones requires a robust depression tracking framework. To cope with this demand we propose a pipeline for the exploration of cyclones and their temporal evolution. This entails a generic framework for their identification and tracking. The fact that depressions and cyclones are not well-defined objects and their shape and size characteristics change over time makes this task especially challenging. Our method combines the robustness of topological approaches and the detailed tracking information from optical flow analysis. At first cyclones are identified within each time step based on well-established topological concepts. Then candidate tracks are computed from an optical flow field. These tracks are clustered within a moving time window to distill dominant coherent cyclone movements, which are then forwarded to a final tracking step. In contrast to previous methods our method requires only a few intuitive parameters. An integration into an exploratory framework helps in the study of cyclone movement by identifying smooth, representative tracks. Multiple case studies demonstrate the effectiveness of the method in tracking cyclones, both in the northern and southern hemisphere.

Abstract Contour trees are extensively used in scalar field analysis. The contour tree is a data structure that tracks the evolution of level set topology in a scalar field. Scalar fields are typically available as samples at vertices of a mesh and are linearly interpolated within each cell of the mesh. A more suitable way of representing scalar fields, especially when a smoother function needs to be modeled, is via higher order interpolants. We propose an algorithm to compute the contour tree for such functions. The algorithm computes a local structure by connecting critical points using a numerically stable monotone path tracing procedure. Such structures are computed for each cell and are stitched together to obtain the contour tree of the function. The algorithm is scalable to higher degree interpolants whereas previous methods were restricted to quadratic or linear interpolants. The algorithm is intrinsically parallelizable and has potential applications to isosurface extraction.

Study of cavities and channels in molecular structure is a crucial step in understanding the function of biomolecules. Current tools and techniques for extracting these structural features are sensitive to uncertainties in atomic position and radii. In this paper, we study the problem of cavity extraction in biomolecules while taking into account such uncertainties. We propose an approach that connects user-specified cavities by computing an optimal conduit within the region occupied by the molecule. The conduit is computed using a topological representation of the occupied and empty regions and is guaranteed to satisfy well defined geometric optimality criteria. Visualization of the set of all cavities with multiple linked views serves as a useful interface for interactive extraction of stable cavities. We demonstrate the utility of the proposed method in successfully identifying biologically significant pathways between molecular cavities using several case studies.

BACKGROUND: Aligning similar molecular structures is an important step in the process of bio-molecular structure and function analysis. Molecular surfaces are simple representations of molecular structure that are easily constructed from various forms of molecular data such as 3D atomic coordinates (PDB) and Electron Microscopy (EM) data. METHODS: We present a Multi-Scale Morse-Smale Molecular-Surface Alignment tool, MS3ALIGN, which aligns molecular surfaces based on significant protrusions on the molecular surface. The input is a pair of molecular surfaces represented as triangle meshes. A key advantage of MS3ALIGN is computational efficiency that is achieved because it processes only a few carefully chosen protrusions on the molecular surface. Furthermore, the alignments are partial in nature and therefore allows for inexact surfaces to be aligned. RESULTS: The method is evaluated in four settings. First, we establish performance using known alignments with varying overlap and noise values. Second, we compare the method with SurfComp, an existing surface alignment method. We show that we are able to determine alignments reported by SurfComp, as well as report relevant alignments not found by SurfComp. Third, we validate the ability of MS3ALIGN to determine alignments in the case of structurally dissimilar binding sites. Fourth, we demonstrate the ability of MS3ALIGN to align iso-surfaces derived from cryo-electron microscopy scans. CONCLUSIONS: We have presented an algorithm that aligns Molecular Surfaces based on the topology of surface curvature. A webserver and standalone software implementation of the algorithm available at http://vgl.serc.iisc.ernet.in/ms3align.

The large-scale structure of the universe is comprised of virialized blob-like clusters, linear filaments, sheet-like walls and huge near empty three-dimensional voids. Characterizing the large scale universe is essential to our understanding of the formation and evolution of galaxies. The density range of clusters, walls and voids are relatively well separated, when compared to filaments, which span a relatively larger range. The large scale filamentary network thus forms an intricate part of the cosmic web. In this paper, we describe Felix, a topology based framework for visual exploration of filaments in the cosmic web. The filamentary structure is represented by the ascending manifold geometry of the 2-saddles in the Morse-Smale complex of the density field. We generate a hierarchy of Morse-Smale complexes and query for filaments based on the density ranges at the end points of the filaments. The query is processed efficiently over the entire hierarchical Morse-Smale complex, allowing for interactive visualization. We apply Felix to computer simulations based on the heuristic Voronoi kinematic model and the standard ACDM cosmology, and demonstrate its usefulness through two case studies. First, we extract cosmic filaments within and across cluster like regions in Voronoi kinematic simulation datasets. We demonstrate that we produce similar results to existing structure finders. Second, we extract different classes of filaments based on their density characteristics from the ACDM simulation datasets. Filaments that form the spine of the cosmic web, which exist in high density regions in the current epoch, are isolated using Felix. Also, filaments present in void-like regions are isolated and visualized. These filamentary structures are often over shadowed by higher density range filaments and are not easily characterizable and extractable using other filament extraction methodologies.

The contour tree is a topological structure associated with a scalar function that tracks the connectivity of the evolving level sets of the function. It supports intuitive and interactive visual exploration and analysis of the scalar function. This paper describes a fast, parallel, and memory efficient algorithm for constructing the contour tree of a scalar function on shared memory systems. Comparisons with existing implementations show significant improvement in both the running time and the memory expended. The proposed algorithm is particularly suited for large datasets that do not fit in memory. For example, the contour tree for a scalar function defined on a 8.6 billion vertex domain (2048×2048×2048 volume data) can be efficiently constructed using less than 10GB of memory.

Scientific phenomena are often studied through collections of related scalar fields generated from different observations of the same phenomenon. Exploration of such data requires a robust distance measure to compare scalar fields for tasks such as identifying key events and establishing correspondence between features in the data. Towards this goal, we propose a topological data structure called the complete extremum graph and define a distance measure on it for comparing scalar fields in a feature-aware manner. We design an algorithm for computing the distance and show its applications in analysing time varying data.

BACKGROUND: Understanding channel structures that lead to active sites or traverse the molecule is important in the study of molecular functions such as ion, ligand, and small molecule transport. Efficient methods for extracting, storing, and analyzing protein channels are required to support such studies. Further, there is a need for an integrated framework that supports computation of the channels, interactive exploration of their structure, and detailed visual analysis of their properties. RESULTS: We describe a method for molecular channel extraction based on the alpha complex representation. The method computes geometrically feasible channels, stores both the volume occupied by the channel and its centerline in a unified representation, and reports significant channels. The representation also supports efficient computation of channel profiles that help understand channel properties. We describe methods for effective visualization of the channels and their profiles. These methods and the visual analysis framework are implemented in a software tool, CHEXVIS. We apply the method on a number of known channel containing proteins to extract pore features. Results from these experiments on several proteins show that CHEXVIS performance is comparable to, and in some cases, better than existing channel extraction techniques. Using several case studies, we demonstrate how CHEXVIS can be used to study channels, extract their properties and gain insights into molecular function. CONCLUSION: CHEXVIS supports the visual exploration of multiple channels together with their geometric and physico-chemical properties thereby enabling the understanding of the basic biology of transport through protein channels. The CHEXVIS web-server is freely available at http://vgl.serc.iisc.ernet.in/chexvis/ . The web-server is supported on all modern browsers with latest Java plug-in.

The complexity in visualizing volumetric data often limits the scope of direct exploration of scalar fields. Isocontour extraction is a popular method for exploring scalar fields because of its simplicity in presenting features in the data. In this paper, we present a novel representation of contours with the aim of studying the similarity relationship between the contours. The representation maps contours to points in a high-dimensional transformation-invariant descriptor space. We leverage the power of this representation to design a clustering based algorithm for detecting symmetric regions in a scalar field. Symmetry detection is a challenging problem because it demands both segmentation of the data and identification of transformation invariant segments. While the former task can be addressed using topological analysis of scalar fields, the latter requires geometry based solutions. Our approach combines the two by utilizing the contour tree for segmenting the data and the descriptor space for determining transformation invariance. We discuss two applications, query driven exploration and asymmetry visualization, that demonstrate the effectiveness of the approach.

Homology computations form an important step in topological data analysis that helps to identify connected components, holes, and voids in multi-dimensional data. Our work focuses on algorithms for homology computations of large simplicial complexes on multicore machines and on GPUs. This paper presents two parallel algorithms to compute homology. A core component of both algorithms is the algebraic reduction of a cell with respect to one of its faces while preserving the homology of the original simplicial complex. The first algorithm is a parallel version of an existing sequential implementation using OpenMP. The algorithm processes and reduces cells within each partition of the complex in parallel while minimizing sequential reductions on the partition boundaries. Cache misses are reduced by ensuring data locality for data in the same partition. We observe a linear speedup on algebraic reductions and an overall speedup of up to 4.9× with 16 cores over sequential reductions. The second algorithm is based on a novel approach for homology computations on manycore/GPU architectures. This GPU algorithm is memory efficient and capable of extremely fast computation of homology for simplicial complexes with millions of simplices. We observe up to 40× speedup in runtime over sequential reductions and up to 4.5× speedup over REDHOM library, which includes the sequential algebraic reductions together with other advanced homology engines supported in the software.

Many meteorological phenomena occur at different locations simultaneously. These phenomena vary temporally and spatially. It is essential to track these multiple phenomena for accurate weather prediction. Efficient analysis require high-resolution simulations which can be conducted by introducing finer resolution nested simulations, nests at the locations of these phenomena. Simultaneous tracking of these multiple weather phenomena requires simultaneous execution of the nests on different subsets of the maximum number of processors for the main weather simulation. Dynamic variation in the number of these nests require efficient processor reallocation strategies. In this paper, we have developed strategies for efficient partitioning and repartitioning of the nests among the processors. As a case study, we consider an application of tracking multiple organized cloud clusters in tropical weather systems. We first present a parallel data analysis algorithm to detect such clouds. We have developed a tree-based hierarchical diffusion method which reallocates processors for the nests such that the redistribution cost is less. We achieve this by a novel tree reorganization approach. We show that our approach exhibits up to 25% lower redistribution cost and 53% lesser hop-bytes than the processor reallocation strategy that does not consider the existing processor allocation.

The Reeb graph of a scalar function tracks the evolution of the topology of its level sets. This paper describes a fast algorithm to compute the Reeb graph of a piecewise-linear (PL) function defined over manifolds and non-manifolds. The key idea in the proposed approach is to maximally leverage the efficient contour tree algorithm to compute the Reeb graph. The algorithm proceeds by dividing the input into a set of subvolumes that have loop-free Reeb graphs using the join tree of the scalar function and computes the Reeb graph by combining the contour trees of all the subvolumes. Since the key ingredient of this method is a series of union-find operations, the algorithm is fast in practice. Experimental results demonstrate that it outperforms current generic algorithms by a factor of up to two orders of magnitude, and has a performance on par with algorithms that are catered to restricted classes of input. The algorithm also extends to handle large data that do not fit in memory.

We describe a framework to explore and visualize the movement of cloud systems. Using techniques from computational topology and computer vision, our framework allows the user to study this movement at various scales in space and time. Such movements could have large temporal and spatial scales such as the Madden Julian Oscillation (MJO), which has a spatial scale ranging from 1000 km to 10000 km and time of oscillation of around 40 days. Embedded within these larger scale oscillations are a hierarchy of cloud clusters which could have smaller spatial and temporal scales such as the Nakazawa cloud clusters. These smaller cloud clusters, while being part of the equatorial MJO, sometimes move at speeds different from the larger scale and in a direction opposite to that of the MJO envelope. Hitherto, one could only speculate about such movements by selectively analysing data and a priori knowledge of such systems. Our framework automatically delineates such cloud clusters and does not depend on the prior experience of the user to define cloud clusters. Analysis using our framework also shows that most tropical systems such as cyclones also contain multi-scale interactions between clouds and cloud systems. We show the effectiveness of our framework to track organized cloud system during one such rainfall event which happened at Mumbai, India in July 2005 and for cyclone Aila which occurred in Bay of Bengal during May 2009.

Visualizing symmetric patterns in the data often helps the domain scientists make important observations and gain insights about the underlying experiment. Detecting symmetry in scalar fields is a nascent area of research and existing methods that detect symmetry are either not robust in the presence of noise or computationally costly. We propose a data structure called the augmented extremum graph and use it to design a novel symmetry detection method based on robust estimation of distances. The augmented extremum graph captures both topological and geometric information of the scalar field and enables robust and computationally efficient detection of symmetry. We apply the proposed method to detect symmetries in cryo-electron microscopy datasets and the experiments demonstrate that the algorithm is capable of detecting symmetry even in the presence of significant noise. We describe novel applications that use the detected symmetry to enhance visualization of scalar field data and facilitate their exploration.

The contour tree is a topological abstraction of a scalar field that captures evolution in level set connectivity. It is an effective representation for visual exploration and analysis of scientific data. We describe a work-efficient, output sensitive, and scalable parallel algorithm for computing the contour tree of a scalar field defined on a domain that is represented using either an unstructured mesh or a structured grid. A hybrid implementation of the algorithm using the GPU and multi-core CPU can compute the contour tree of an input containing 16 million vertices in less than ten seconds with a speedup factor of upto 13. Experiments based on an implementation in a multi-core CPU environment show near-linear speedup for large data sets.

Accurate and timely prediction of weather phenomena, such as hurricanes and flash floods, require high-fidelity compute intensive simulations of multiple finer regions of interest within a coarse simulation domain. Current weather applications execute these nested simulations sequentially using all the available processors, which is sub-optimal due to their sub-linear scalability. In this work, we present a strategy for parallel execution of multiple nested domain simulations based on partitioning the 2-D processor grid into disjoint rectangular regions associated with each domain. We propose a novel combination of performance prediction, processor allocation methods and topology-aware mapping of the regions on torus interconnects. Experiments on IBM Blue Gene systems using WRF show that the proposed strategies result in performance improvement of up to 33% with topology-oblivious mapping and up to additional 7% with topology-aware mapping over the default sequential strategy.

Abstract The Morse‐Smale complex is a topological structure that captures the behavior of the gradient of a scalar function on a manifold. This paper discusses scalable techniques to compute the Morse‐Smale complex of scalar functions defined on large three‐dimensional structured grids. Computing the Morse‐Smale complex of three‐dimensional domains is challenging as compared to two‐dimensional domains because of the non‐trivial structure introduced by the two types of saddle criticalities. We present a parallel shared‐memory algorithm to compute the Morse‐Smale complex based on Forman's discrete Morse theory. The algorithm achieves scalability via synergistic use of the CPU and the GPU. We first prove that the discrete gradient on the domain can be computed independently for each cell and hence can be implemented on the GPU. Second, we describe a two‐step graph traversal algorithm to compute the 1‐saddle‐2‐saddle connections efficiently and in parallel on the CPU. Simultaneously, the extremasaddle connections are computed using a tree traversal algorithm on the GPU.

The Reeb graph of a scalar function represents the evolution of the topology of its level sets. This paper describes a near-optimal output-sensitive algorithm for computing the Reeb graph of scalar functions defined over manifolds or non-manifolds in any dimension. Key to the simplicity and efficiency of the algorithm is an alternate definition of the Reeb graph that considers equivalence classes of level sets instead of individual level sets. The algorithm works in two steps. The first step locates all critical points of the function in the domain. Critical points correspond to nodes in the Reeb graph. Arcs connecting the nodes are computed in the second step by a simple search procedure that works on a small subset of the domain that corresponds to a pair of critical points. The paper also describes a scheme for controlled simplification of the Reeb graph and two different graph layout schemes that help in the effective presentation of Reeb graphs for visual analysis of scalar fields. Finally, the Reeb graph is employed in four different applications-surface segmentation, spatially-aware transfer function design, visualization of interval volumes, and interactive exploration of time-varying data.

The Morse-Smale complex is a useful topological data structure for the analysis and visualization of scalar data. This paper describes an algorithm that processes all mesh elements of the domain in parallel to compute the Morse-Smale complex of large 2D datasets at interactive speeds. We employ a reformulation of the Morse-Smale complex using Forman’s Discrete Morse Theory and achieve scalability by computing the discrete gradient using local accesses only. We also introduce a novel approach to merge gradient paths that ensures accurate geometry of the computed complex. We demonstrate that our algorithm performs well on both multicore environments and on massively parallel architectures such as the GPU.

Abstract We introduce a multifield comparison measure for scalar fields that helps in studying relations between them. The comparison measure is insensitive to noise in the scalar fields and to noise in their gradients. Further, it can be computed robustly and efficiently. Results from the visual analysis of various data sets from climate science and combustion applications demonstrate the effective use of the measure.

We introduce a variation density function that profiles the relationship between multiple scalar fields over isosurfaces of a given scalar field. This profile serves as a valuable tool for multifield data exploration because it provides the user with cues to identify interesting isovalues of scalar fields. Existing isosurface-based techniques for scalar data exploration like Reeb graphs, contour spectra, isosurface statistics, etc., study a scalar field in isolation. We argue that the identification of interesting isovalues in a multifield data set should necessarily be based on the interaction between the different fields. We demonstrate the effectiveness of our approach by applying it to explore data from a wide variety of applications.

. The sentence “The profile peaks in the temperature range 14,000-16,000 K, which is the temperature range in which hydrogen is ionized” should read as “The profile peaks at approximately 10,000K.” . The sentences “We get similar results for ionized helium ðA 1⁄4 fTCf;HeþgÞ. In fact, we get a sharper spike in the range 14,000-15,000 K (Fig. 8c)” should be replaced by the sentence “We get similar results for ionized helium ðA 1⁄4 fTCf;HeþgÞ (Fig. 8c).” REFERENCES

Study of symmetric or repeating patterns in scalar fields is important in scientific data analysis because it gives deep insights into the properties of the underlying phenomenon. Though geometric symmetry has been well studied within areas like shape processing, identifying symmetry in scalar fields has remained largely unexplored due to the high computational cost of the associated algorithms. We propose a computationally efficient algorithm for detecting symmetric patterns in a scalar field distribution by analysing the topology of level sets of the scalar field. Our algorithm computes the contour tree of a given scalar field and identifies subtrees that are similar. We define a robust similarity measure for comparing subtrees of the contour tree and use it to group similar subtrees together. Regions of the domain corresponding to subtrees that belong to a common group are extracted and reported to be symmetric. Identifying symmetry in scalar fields finds applications in visualization, data exploration, and feature detection. We describe two applications in detail: symmetry-aware transfer function design and symmetry-aware isosurface extraction.

Interactive visualization applications benefit from simplification techniques that generate good-quality coarse meshes from high-resolution meshes that represent the domain. These meshes often contain interesting substructures, called embedded structures, and it is desirable to preserve the topology of the embedded structures during simplification, in addition to preserving the topology of the domain. This paper describes a proof that link conditions, proposed earlier, are sufficient to ensure that edge contractions preserve the topology of the embedded structures and the domain. Excluding two specific configurations, the link conditions are also shown to be necessary for topology preservation. Repeated application of edge contraction on an extended complex produces a coarser representation of the domain and the embedded structures. An extension of the quadric error metric is used to schedule edge contractions, resulting in a good-quality coarse mesh that closely approximates the input domain and the embedded structures.

The Reeb graph of a scalar function represents the evolution of the topology of its level sets. In this video, we describe a near-optimal output-sensitive algorithm for computing the Reeb graph of scalar functions defined over manifolds. Key to the simplicity and efficiency of the algorithm is an alternate definition of the Reeb graph that considers equivalence classes of level sets instead of individual level sets. The algorithm works in two steps. The first step locates all critical points of the function in the domain. Arcs in the Reeb graph are computed in the second step using a simple search procedure that works on a small subset of the domain that corresponds to a pair of critical points. The algorithm is also able to handle non-manifold domains.

Critical climate applications like cyclone tracking and earthquake modeling require high-performance simulations and online visualization simultaneously performed with the simulations for timely analysis. Remote visualization of critical climate events enables joint analysis by geographically distributed climate science community. However, resource constraints including limited storage and slow networks can limit the effectiveness of such online visualization. In this work, we have developed an adaptive framework that simultaneously performs numerical simulations and online remote visualization of critical climate applications in resource-constrained environments. Our framework considers both application and resource dynamics to adapt various application and resource parameters including simulation resolutions, resource configurations and amount of data for visualization. We have developed two algorithms for processor allocation for simulations and the frequency of data for visualization. We show that our optimization method is able to provide about 30% higher simulation rate and consumes about 25-50% lesser storage space than the greedy approach.

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.

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.

Extracting features from point sets is becoming increasingly important for purposes like model classification, matching, and exploration. We introduce a technique for segmenting a point-sampled surface into distinct features without explicit construction of a mesh or other surface representation. Our approach achieves computational efficiency through a three-phase segmentation process. The first phase of the process uses a topological approach to define features and coarsens the input, resulting in a set of supernodes, each one representing a collection of input points. A graph cut is employed in the second phase to bisect the set of supernodes. Similarity between supernodes is computed as a weighted combination of geodesic distances and connectivity. Repeated application of the graph cut results in a hierarchical segmentation of the point input. In the last phase, a segmentation of the original point set is constructed by refining the segmentation of the supernodes based on their associated feature sizes.We apply our segmentation algorithm on laser-scanned models to evaluate its ability to capture geometric features in complex data sets.

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.

The 3D Morse-Smale complex is a fundamental topological construct that partitions the domain of a real-valued function into regions having uniform gradient flow behavior. In this paper, we consider the construction and selective presentation of cells of the Morse-Smale complex and their use in the analysis and visualization of scientific datasets. We take advantage of the fact that cells of different dimension often characterize different types of features present in the data. For example, critical points pinpoint changes in topology by showing where components of the level sets are created, destroyed or modified in genus. Edges of the Morse-Smale complex extract filament-like features that are not explicitly modeled in the original data. Interactive selection and rendering of portions of the Morse-Smale complex introduces fundamental data management challenges due to the unstructured nature of the complex even for structured inputs. We describe a data structure that stores the Morse-Smale complex and allows efficient selective traversal of regions of interest. Finally, we illustrate the practical use of this approach by applying it to cryo-electron microscopy data of protein molecules.

In this paper, we present a topological approach for simplifying continuous functions defined on volumetric domains. We introduce two atomic operations that remove pairs of critical points of the function and design a combinatorial algorithm that simplifies the Morse-Smale complex by repeated application of these operations. The Morse-Smale complex is a topological data structure that provides a compact representation of gradient flow between critical points of a function. Critical points paired by the Morse-Smale complex identify topological features and their importance. The simplification procedure leaves important critical points untouched, and is therefore useful for extracting desirable features. We also present a visualization of the simplified topology.

We introduce local and global comparison measures for a collection of k /spl les/ d real-valued smooth functions on a common d-dimensional Riemannian manifold. For k = d = 2 we relate the measures to the set of critical points of one function restricted to the level sets of the other. The definition of the measures extends to piecewise linear functions for which they are easy to compute. The computation of the measures forms the centerpiece of a software tool which we use to study scientific datasets.

We consider scientific data sets that describe density functions over three-dimensional geometric domains. Such data sets are often large and coarsened representations are needed for visualization and analysis. Assuming a tetrahedral mesh representation, we construct such representations with a simplification algorithm that combines three goals: the approximation of the function, the preservation of the mesh topology, and the improvement of the mesh quality. The third goal is achieved with a novel extension of the well-known quadric error metric. We perform a number of computational experiments to understand the effect of mesh quality improvement on the density map approximation. In addition, we study the effect of geometric simplification on the topological features of the function by monitoring its critical points.

Given a Morse function f over a 2-manifold with or without boundary, the Reeb graph is obtained by contracting the connected components of the level sets to points. We prove tight upper and lower bounds on the number of loops in the Reeb graph that depend on the genus, the number of boundary components, and whether or not the 2-manifold is orientable. We also give an algorithm that constructs the Reeb graph in time O(nlogn), where n is the number of edges in the triangulation used to represent the 2-manifold and the Morse function.

We define the Morse-Smale complex of a Morse function over a 3-manifold as the overlay of the descending and ascending manifolds of all critical points. In the generic case, its 3-dimensional cells are shaped like crystals and are separated by quadrangular faces. In this paper, we give a combinatorial algorithm for constructing such complexes for piecewise linear data.

In this paper we propose a parallel algorithm to construct a one-sided monotone polygon from a Hamiltonian 2-sep chordal graph which takes O(log n) time and uses O(n) processors on a CREW PRAM model. We also propose parallel algorithms to recognize Hamiltonian 2-sep chordal graphs and to construct a Hamiltonian cycle in such a graph, which run in O(log/sup 2/ n) time using O(mn) processors on a CRCW PRAM model and O(log/sup 2/ n) time using O(m) processors on a CREW PRAM model, respectively.