The Dynamo package for tomography and subtomogram averaging: components for MATLAB, GPU computing and EC2 Amazon Web Services

Dynamo is a package for the processing of tomographic data. As a tool for subtomogram averaging, it includes different alignment and classification strategies. Furthermore, its data‐management module allows experiments to be organized in groups of tomograms, while offering specialized three‐dimensio...

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Vydané v:Acta crystallographica. Section D, Structural biology Ročník 73; číslo 6; s. 478 - 487
Hlavný autor: Castaño-Díez, Daniel
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.06.2017
Predmet:
Amazon EC2
Cloud Computing
cryo‐electron tomography
GPU computing
Imaging, Three-Dimensional - methods
Programming Languages
Research Papers
Software
subtomogram averaging
Tomography - methods
subtomogram averaging
Amazon EC2
cryo-electron tomography
cloud computing
GPU computing
ISSN:2059-7983, 2059-7983
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Shrnutí:Dynamo is a package for the processing of tomographic data. As a tool for subtomogram averaging, it includes different alignment and classification strategies. Furthermore, its data‐management module allows experiments to be organized in groups of tomograms, while offering specialized three‐dimensional tomographic browsers that facilitate visualization, location of regions of interest, modelling and particle extraction in complex geometries. Here, a technical description of the package is presented, focusing on its diverse strategies for optimizing computing performance. Dynamo is built upon mbtools (middle layer toolbox), a general‐purpose MATLAB library for object‐oriented scientific programming specifically developed to underpin Dynamo but usable as an independent tool. Its structure intertwines a flexible MATLAB codebase with precompiled C++ functions that carry the burden of numerically intensive operations. The package can be delivered as a precompiled standalone ready for execution without a MATLAB license. Multicore parallelization on a single node is directly inherited from the high‐level parallelization engine provided for MATLAB, automatically imparting a balanced workload among the threads in computationally intense tasks such as alignment and classification, but also in logistic‐oriented tasks such as tomogram binning and particle extraction. Dynamo supports the use of graphical processing units (GPUs), yielding considerable speedup factors both for native Dynamo procedures (such as the numerically intensive subtomogram alignment) and procedures defined by the user through its MATLAB‐based GPU library for three‐dimensional operations. Cloud‐based virtual computing environments supplied with a pre‐installed version of Dynamo can be publicly accessed through the Amazon Elastic Compute Cloud (EC2), enabling users to rent GPU computing time on a pay‐as‐you‐go basis, thus avoiding upfront investments in hardware and longterm software maintenance. A technical description of the Dynamo software package for subtomogram averaging is provided. Details are given on advanced MATLAB libraries, parallelization strategies, the use of GPUs and accessibility though the Amazon cloud computing services.
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ISSN:2059-7983
2059-7983
DOI:10.1107/S2059798317003369