Real-time Volume Rendering of Molecular Orbital Metamorphosis According to Molecular Frame Transformation

Takatoshi NAKAa*, Shigeyoshi YAMAMOTOb, Yasuyo HATANOa, Masashi YAMADAa and Shinya MIYAZAKIa

aSchool of Computer and Cognitive Sciences, Chukyo University
101 Tokodachi, Kaizu-cho, Toyota, Aichi, 470-0393 Japan
bFaculty of Liberal Arts, Chukyo University
101-2 Yagotohonmachi, Showa, Nagoya, Aichi, 466-8666 Japan

(Received: March 29, 2002; Accepted for publication: November 1, 2002; Published on Web: December 13, 2002)

This paper presents a novel way of visualization of a molecular orbital as a cloud rendered by real-time computer graphics. Manipulation of molecular structure, such as rotating a certain bond, is realized and the change of orbital is observed in real time. The values of orbital function are sampled and represented by voxel data in rendering. Data sets are constructed when a certain atom stays at some position along a moving path, called the key position. Interpolated position's state is also rendered by blending neighboring key position's volume. That process is performed only by using the blending function in the rendering.

Keywords: Molecular orbital, Electron density cloud, Scientific visualization, Volume rendering, Real-time computer graphics


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