Pteros 2.0: Evolution of the Fast Parallel Molecular Analysis Library for C plus plus and Python
Pteros 2.0: Evolution of the Fast Parallel Molecular Analysis Library for C plus plus and Python
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DOI：
10.1002/jcc.23943
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发表时间：
2015-07-15
影响因子：
3
通讯作者：
Yesylevskyy, Semen O.
中科院分区：
文献类型：
--
作者：
Yesylevskyy, Semen O.
Pteros是用于分子动力学轨迹的分子建模和分析的高性能开源库。从2.0版开始，Pteros可用于具有非常相似接口的C11和Python编程语言。这使得它适合用C11编写复杂的可重用程序，也适合用Python编写简单的交互式脚本。新版本改进了异步轨迹阅读和并行执行分析任务的设施，引入了分析插件，可以用C11或Python以完全统一的方式编写。分析插件提供的高层次抽象极大地简化了复杂分析算法的原型设计和实现。Pteros可以在http：//sourceforge的Artistic License下免费获得。net/projects/pteros/. (C)2015 Wiley Periodicals，Inc.
Pteros is the high-performance open-source library for molecular modeling and analysis of molecular dynamics trajectories. Starting from version 2.0 Pteros is available for C11 and Python programming languages with very similar interfaces. This makes it suitable for writing complex reusable programs in C11 and simple interactive scripts in Python alike. New version improves the facilities for asynchronous trajectory reading and parallel execution of analysis tasks by introducing analysis plugins which could be written in either C11 or Python in completely uniform way. The high level of abstraction provided by analysis plugins greatly simplifies prototyping and implementation of complex analysis algorithms. Pteros is available for free under Artistic License from http://sourceforge. net/projects/pteros/. (C) 2015 Wiley Periodicals, Inc.