source: src/documentation/future.dox@ 24edfe

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 24edfe was caece4, checked in by Frederik Heber <heber@…>, 11 years ago

Enhanced documentation significantly.

  • went through all of the constructs and updated each.
  • enhanced documentation ofr Fragmentation::FragmentMolecule().
  • Property mode set to 100644
File size: 2.1 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/**
9 * \file future.dox
10 *
11 * Created on: Nov 03, 2011
12 * Author: heber
13 */
14
15/**
16 * \page future What's to come up next code-wise
17 *
18 * \section future-refactoring Refactoring the code
19 *
20 * Here is a list of what pieces of the code should be refactored to make them
21 * easier to use:
22 * - Tesselation and related classes: Especially, the removing and adding of
23 * nodes is not fully (and correctly) implemented, see the regression tests
24 * on convex(!) envelopes (non-convex are working).
25 * - all internal, non-atom related information of FormatParser's should be
26 * stored in FormatParserParameters (e.g. AtomData line of tremolo)
27 *
28 * \section future-extension Extending the code
29 *
30 * Here the list of what should be implemented to make the code more powerful
31 * and just makes sense given the current constructs.
32 * - BondGraph should be updataeable. As above it should listen the Worlds'
33 * notifications and so on (also Cachable ...)
34 * - Tesselation should be a Shape: Such that it can be used for Fillings.
35 * - Tesselation should be loadable/storable from/to file: One the one hand
36 * this could mean \ref serialization but rather \b .3ds or another file
37 * format such that structures can filled with some external program and
38 * filled with a certain algorithm later-on.
39 * - Tesselation: Extend such that the created surface can be pushed away from
40 * the atoms to resemble the molecular surface (http://en.wikipedia.org/wiki/Molecular_surface)
41 * - all Actions regarding Filling: Filling should be generalized as to get a
42 * shape and vector of atoms and to do something with it. Especially, not a
43 * new Action but a token that just tells how to fill and a factory pattern
44 * behind it that spits out the algorithm how to do it.
45 * - molecule's should also contain the bounding box. This would allow to use
46 * them as crystallic unit cells.
47 *
48 *
49 * \date 2014-03-10
50 *
51 */
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