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

Abstract
Here we present the revised and newly rewritten version of our earlier published CAVE package (Buša et al., 2010) 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 t...

Title of program: CAVE-CL, CAVE C
Catalogue Id: AEHC_v2_0

Nature of problem
Molecular structure analysis.

Versions of this program held in the CPC repository in Mendeley Data
AEHC_v1_0; CAVE; 10.1016/j.cpc.2010.08.032
AEHC_v2_0; CAVE-CL, CAVE C; 10.1016/j.cpc.2014.12.017

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
本文呈现了我们早期发表的CAVE程序包（Buša et al., 2010）的修订及全新重写版本，该程序包最初采用Fortran语言编写。新版本已改用C语言重写，算法实现并行化并采用开放计算语言（OpenCL）实现部署，可便捷运行于搭载图形处理器（Graphics Processing Units, GPUs）的平台。本次更新还包含对原算法的若干修改与优化，使程序性能得到显著提升……

程序名称：CAVE-CL、CAVE C
目录编号：AEHC_v2_0

问题属性：分子结构分析。

存放在曼德雷数据（Mendeley Data）旗下CPC程序库中的该程序版本如下：
AEHC_v1_0; CAVE; 10.1016/j.cpc.2010.08.032
AEHC_v2_0; CAVE-CL, CAVE C; 10.1016/j.cpc.2014.12.017

本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018）