source: src/documentation/constructs/constructs.dox@ bc069f

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since bc069f was 48d20d, checked in by Frederik Heber <heber@…>, 13 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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