CAVE-CL: An OpenCL version of the package for detection and quantitative analysis of internal cavities in a system of overlapping balls: application to proteins
Institute of Physics, Academia Sinica, Nankang, Taipei 11529, Taiwan
Computer Physics Communications, 2015
@article{buvsa2015cave,
title={CAVE-CL: An OpenCL version of the package for detection and quantitative analysis of internal cavities in a system of overlapping balls: application to proteins},
author={Bu{v{s}}a, J{‘a}n and Hayryan, Shura and Hu, Chin-Kun and Wu, Ming-Chya},
journal={Computer Physics Communications},
year={2015},
publisher={Elsevier}
}
Here we present the revised and newly rewritten version of our earlier published CAVE package [J. Busa et al., Comput. Phys. Commun. 181 (2010) 2116] which was originally written in FORTRAN. The package has been rewritten in C language, the algorithm has been parallelized and implemented using OpenCL. This makes the program convenient to run on platforms with Graphical Processing Units (GPUs). Improvements include also some modifications/optimizations of the original algorithm. A considerable improvement in the performance of the code has been achieved. A new tool called input structure has been added which helps the user to make the data input and conversion more easier and universal.
February 10, 2015 by hgpu
