Grid stage modelling functions and molecular vector graphics

Abstract

A polymodelling system (POLYMOD) is presented for varied 2D or 3D displays of chemical shapes, whether structural (molecular volumes distances, surfaces...) or electronic (molecular electrostatic potential, electron densities ...). The POLYMOD system manages reversible correspondences between calculation and representation spaces by immersing the molecules studied in a unique represetation space structured by a 3D grid box. This box, called COOBOX, defined by its point internal coordinates, is used to transform other coordinates into its own. Direct multi-slice images along thex, y, z axis provide access to a variety of derived operations around a molecular shape or set of shapes disposed in various manners. Interactive sub systems ensure Boolean operations and compare property shapes through the 3D grid. Clear separation of graphic routine and of downstream modelling programs leads to rapid and original generation of varied images (subimages, direct or composite images) which are then available for simulation strategies.