Viewpoint Entropy: A New Tool for Obtaining Good Views of Molecules

Abstract

The computation of good viewpoints is important in several fields: computer graphics, removal of degeneracies in computational geometry, robotics, graph drawing, etc. However, in areas such as computer graphics there is no consensus on what a good viewpoint means and, consequently, each author uses his or her own definition according to the requirements of the application. In this paper we present a formal measure strongly based on Information Theory, viewpoint entropy, that can be applied to certain problems of Computer Graphics such as automatic exploration of objects or scenes and Scene Understanding. We also define a new measure, the orthogonal frustum entropy, in order to fulfill the requirements needed to visualize molecules. We design an algorithm that makes use of graphics hardware to accelerate computation, and whose complexity depends mainly on the number of views we want to analyze. Computation of good views of molecules is useful for molecular scientists, a field which includes practitioners from Crystallography, Chemistry, and Biology.