基于构件技术的三维分子动力学仿真软件的开发

Development of Three-dimensional Molecular Dynamics Simulation Software Based on Components Technology

根据分子动力学仿真应用开发环境的要求,提出了基于构件来设计分子动力学仿真软件的思想。然后,在VC++6.0编译环境下,使用CGLEnableView类构件开发了分子动力学仿真软件。此仿真软件严格遵守COM规范,可以作为构件为其它软件调用。此外,该仿真软件具有仿真过程中的实时三维显示功能,可实现旋转、缩放和平移等基本交互操作。并且还集成了数据输入、输出、图像存储和结果分析等功能。最后使用该软件对单晶铜的AFM针尖刻划实验进行了仿真。仿真结果表明,该基于构件的仿真软件可以稳定而可靠地解决分子动力学仿真方面的问题。

According to the demand of MD＇s development environment, the method to design three-dimensional molecular dynamics simulation （MD） software based on the component technology was proposed. Then a MD software was developed by using the class CGLEnableView under VC ＋ ＋6.0 environment. It complies with criterion COM strictly. So, it can be called by other software easily. Further more, the real-time 3D view in the simulation is realized, and the functional modules of rotation, zooming and moving are given. Besides, the component integrates some other functions, such as data inputting, outputting, image storing and result analysis, etc. Finally, the experiment that the copper was scratched by the AFM was simulated by this software. The results show that the software is efficient to the molecular dynamics simulation.