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本文以分子力学计算为例,提出了一个化学计算软件网格化的思路。目前已有的化学计算软件多为单机版本,以高级编程语言如FORTRAN、C/C++等编制而成,本文采用JNI技术与Globus Toolkit 4软件相结合的方法对分子力学C++计算程序进行封装,基于Java语言和Web Service实现了它的网格化,对计算程序的内部核心未做改动。本文的技术路线可用于其他化学计算软件向网格环境方便、有效地移植。
In this paper, molecular mechanics calculation, for example, proposed a chemistry calculation software gridding ideas. At present, most of the existing chemical calculation software are stand-alone versions and are compiled by using high-level programming languages such as FORTRAN and C / C ++. In this paper, molecular mechanics C ++ calculation programs are encapsulated by a combination of JNI technology and Globus Toolkit 4 software, The Java language and Web Services have implemented its gridding, with no changes made to the internal core of the caller. The technical route of this article can be used for other chemical calculation software to transplant the grid environment conveniently and effectively.