source: src/documentation/constructs/constructs.dox@ 9a1e099

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 9a1e099 was 48d20d, checked in by Frederik Heber <heber@…>, 12 years ago

Added new action FitPotentialAction to fit empirical potentials.

  • moved functionality from levmartester into new Action.
  • removed levmartester.
  • needs both enable-levmar and path to libs/include with-levmar. This allows checking as distinct enable switch.
  • added regression test Fragmentation/FitPotential for morse and harmonic_angle fit to water molecule. Using awk to check on L2 error.
  • added take-best-of option such that fits is done as many times and best (in terms of l2 error) is used. This should make regression test FitPotential more stable (right now we take best of 5).
  • DOCU: extended construct documentation due to new PotentialTypes construct.
  • DOCU: made construct lists items appear alphabetically.
  • DOCU: extended installation documentation with VTK and levmar.
  • DOCU: also URLs for scafacos, VTK, and levmar.
  • Property mode set to 100644
File size: 1.2 KB
RevLine 
[19bc74]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[b380ed]4 * Copyright (C) 2011-2012 University of Bonn. All rights reserved.
[19bc74]5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/**
[750cff]9 * \file constructs.dox
[19bc74]10 *
11 * Created on: Oct 11, 2011
12 * Author: heber
13 */
14
15
[750cff]16/**
17 * \page constructs List of various rigid constructs
[19bc74]18 *
19 * The following constructs are present and should be known to you as an alphabetical list:
20 *
[750cff]21 * \li \ref actions
22 * \li \ref atom
23 * \li \ref bondgraph
24 * \li \ref descriptors
[201199]25 * \li \ref filling
[750cff]26 * \li \ref fragmentation
[df9cbd]27 * \li \ref linearalgebra
28 * \li \ref linkedcell
29 * \li \ref logger
30 * \li \ref molecules
[750cff]31 * \li \ref observers
[eee1b7]32 * \li \ref parameters
[48d20d]33 * \li \ref parsers "Parsers"
34 * \li \ref potentials "Potentials"
[2ad1ec]35 * \li \ref qt-gui
[eee1b7]36 * \li \ref queries
[750cff]37 * \li \ref randomnumbers
38 * \li \ref serialization
39 * \li \ref shapes
[eee1b7]40 * \li \ref shaperegistry
[750cff]41 * \li \ref tesselation
[eee1b7]42 * \li \ref validators
[750cff]43 * \li \ref world
[19bc74]44 *
45 * Note that the most important construct is the \subpage world "World" whose functions
46 * should absolutely be known.
47 *
[750cff]48 *
[48d20d]49 * \date 2013-04-09
[750cff]50 *
[19bc74]51 */
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