/* * 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 future.dox * * Created on: Nov 03, 2011 * Author: heber */ /** * \page future What's to come up next code-wise * * \section future-refactoring Refactoring the code * * Here is a list of what pieces of the code should be refactored to make them * easier to use: * - Fragmentation and related classes: Just generate the keysets and have a * pool of hydrogen atoms that are re-used when creating and writing * fragments. Add and re-add messes up the Id's of the Atom's. * - Tesselation and related classes: Especially, the removing and adding of * nodes is not fully (and correctly) implemented, see the regression tests * on convex(!) envelopes (non-convex are working). * - all internal, non-atom related information of FormatParser's should be * stored in FormatParserParameters (e.g. AtomData line of tremolo) * * \section future-extension Extending the code * * Here the list of what should be implemented to make the code more powerful * and just makes sense given the current constructs. * - LinkedCell should be owned by the World and internally, such that one * simply may access nearest neighbors (e.g. via Selection of a sphere) but in * \f$ {\cal O}(N) \f$ and not naively \f${\cal} (N^2)\f$. * - LinkedCell should be updateable. Thus it could listen to World's * notifications when World::AtomInserted or World::AtomRemoved and update. * Hence, it would always be up-to-date. Combined with the Cachable pattern in * CodePatterns realizing lazy evaluation (http://en.wikipedia.org/wiki/Lazy_evaluation), * i.e. when many updates have gathered, we rather re-create the linked cell * structure, this can easily be made very convenient, fast, and powerful. * - BondGraph should be updataeable. As above it should listen the Worlds' * notifications and so on (also Cachable ...) * - Tesselation should be a Shape: Such that it can be used for Fillings. * - Tesselation should be loadable/storable from/to file: One the one hand * this could mean \ref serialization but rather \b .3ds or another file * format such that structures can filled with some external program and * filled with a certain algorithm later-on. * - Tesselation: Extend such that the created surface can be pushed away from * the atoms to resemble the molecular surface (http://en.wikipedia.org/wiki/Molecular_surface) * - all Actions regarding Filling: Filling should be generalized as to get a * shape and vector of atoms and to do something with it. Especially, not a * new Action but a token that just tells how to fill and a factory pattern * behind it that spits out the algorithm how to do it. * * * \date 2011-11-03 * */