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

Abstract

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.