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基于OpenGL的三维旋转算法及其在计算化学中的应用
发表时间：2011-04-15 浏览量：2541 下载量：887
| 全部作者： | 朱铁民，侯进，王奋英，高亚军，赵健伟 |
| 作者单位： | 西南交通大学信息科学与技术学院；南京大学化学化工学院,生命分析化学教育部重点实验室；南京大学计算机软件新技术国家重点实验室 |
| 摘 要： | 分析OpenGL显示中几种图形旋转的方案。如利用虚拟球模仿3D跟踪球，利用旋转变换的四元数法以及利用旋转视点的方法等。结合分子动力学模拟的特征，实现了基于视点的三维旋转算法。此方案以视点参考点为中心自由旋转，通过鼠标来控制旋转量和旋转方向，及时调整视点的位置，并修正旋转精度。用户可以从不同方向和不同视角观察晶体的原子，更加方便地理解晶体的结构特征，直观考察晶体结构的细微变化。该算法具有实时交互性强、显示效果好、旋转效率高的特点。 |
| 关 键 词： | 计算化学；OpenGL；分子动力学；视点；三维旋转 |
| Title： | Algorithm of 3D rotation based on OpenGL and its application in computational chemistry |
| Author： | ZHU Tiemin, HOU Jin, WANG Fenying, GAO Yajun, ZHAO Jianwei |
| Organization： | School of Information Science and Technology, Southwest Jiaotong University; Key Laboratory of Analytical Chemistry for Life Science, Ministry of Education, School of Chemistry and Chemical Engineering; State Key Laboratory for Novel Software Technology, Nanjing University |
| Abstract： | This paper presents several 3D graph rotation schemes in the OpenGL display, including imitating 3D tracking ball with virtual ball, representing rotations via quaternions and rotating viewpoint. Combined with the characteristic of molecular dynamics simulations, a novel 3D graph rotation algorithm based on viewpoint is implemented. The model controls the quantity and direction of rotation by the mouse and the viewpoint is set as the reference center. The position of viewpoint is adjusted to the rotation immediately. According to the new position, the rotation accuracy is modified to adapt to it at the same time. The model can be investigated from all directions, and it is more convenient to study the crystal structure and small changes of the structure. The results demonstrates that this method is preferable real-time and shows high efficient in the molecular dynamics simulations. |
| Key words： | computational chemistry; OpenGL; molecular dynamics; viewpoint; 3D rotation |
| 发表期数： | 2011年4月第7期 |
| 引用格式： | 朱铁民，侯进，王奋英，等. 基于OpenGL的三维旋转算法及其在计算化学中的应用[J]. 中国科技论文在线精品论文，2011，4（7）：627-634. |
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