/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010 University of Bonn. All rights reserved. * Please see the LICENSE file or "Copyright notice" in builder.cpp for details. */ /** * \file tesselation.dox * * Created on: Oct 28, 2011 * Author: heber */ /** \page tesselation Tesselation * * Tesselation is a first step towards recognizing molecular surfaces. * * Within the code it is used for calculating correlation functions with regard * to such a surface. * * \section tesselation-procedure * * In the tesselation all atoms act as possible hindrance to a rolling sphere * that moves in from infinity. whenever it rests uniquely on three distinct * points (atoms) a triangle is created. The algorithm continues by flipping the * sphere over one of the triangle's edges to eventually obtain a closed, * tesselated surface of the molecule. * * \note This mesh is different to the usual sense of a molecular surface as * atoms are directly located on it. Normally, one considers a so-called * Van-der-Waals sphere around the atoms and tesselates over these. However, * the mesh can easily be modified and even expanded to match the other * (although the code for that is not yet fully implemented). * * \section tesselation-extension * * The main problem for extending the mesh to match with the normal sense is * that triangles may suddenly intersect others when we have the case of a non- * convex mesh (which is rather the normal case). And this has to be * specifically treated. Also, it is not sure whether the procedure of * expanding our current surface is optimal and one should not start on a * different set of nodes created from virtual points resting on the * van-der-Waals spheres. * * \date 2011-10-31 * */