Algorithm 990: Efficient atlasing and search of configuration spaces of point-sets constrained by distance intervals

DOI10.1145/3204472MaRDI QIDQ4611322zbMATH OpenOpenAlexWikidataFDO

Authors Aysegul Ozkan, Rahul Ganesh Prabhu, Troy Baker, James Pence, Meera Sitharam, Jörg Peters

Publication date 18 January 2019

Published in ACM Transactions on Mathematical Software (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1805.07450

zbMATH Keywords

Cayley configuration spacesgeometric constraint systemsmolecular modelingspherical particle assembly

Mathematics Subject Classification ID

Numerical aspects of computer graphics, image analysis, and computational geometry (65D18) Packaged methods for numerical algorithms (65Y15)

Abstract: For configurations of point-sets that are pairwise constrained by distance intervals, the EASAL software implements a suite of algorithms that characterize the structure and geometric properties of the configuration space. The algorithms generate, describe and explore these configuration spaces using generic rigidity properties, classical results for stratification of semi-algebraic sets, and new results for efficient sampling by convex parametrization. The paper reviews the key theoretical underpinnings, major algorithms and their implementation. The paper outlines the main applications such as the computation of free energy and kinetics of assembly of supramolecular structures or of clusters in colloidal and soft materials. In addition, the paper surveys select experimental results and comparisons.

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