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
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 732507 was 48d20d, checked in by Frederik Heber <heber@…>, 12 years ago |
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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.
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set to
100644
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File size:
1.2 KB
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| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2011-2012 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /**
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| 9 | * \file constructs.dox
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| 10 | *
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| 11 | * Created on: Oct 11, 2011
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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| 15 |
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| 16 | /**
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| 17 | * \page constructs List of various rigid constructs
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| 18 | *
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| 19 | * The following constructs are present and should be known to you as an alphabetical list:
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| 20 | *
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| 21 | * \li \ref actions
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| 22 | * \li \ref atom
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| 23 | * \li \ref bondgraph
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| 24 | * \li \ref descriptors
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| 25 | * \li \ref filling
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| 26 | * \li \ref fragmentation
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| 27 | * \li \ref linearalgebra
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| 28 | * \li \ref linkedcell
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| 29 | * \li \ref logger
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| 30 | * \li \ref molecules
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| 31 | * \li \ref observers
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| 32 | * \li \ref parameters
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| 33 | * \li \ref parsers "Parsers"
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| 34 | * \li \ref potentials "Potentials"
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| 35 | * \li \ref qt-gui
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| 36 | * \li \ref queries
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| 37 | * \li \ref randomnumbers
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| 38 | * \li \ref serialization
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| 39 | * \li \ref shapes
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| 40 | * \li \ref shaperegistry
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| 41 | * \li \ref tesselation
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| 42 | * \li \ref validators
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| 43 | * \li \ref world
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| 44 | *
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| 45 | * Note that the most important construct is the \subpage world "World" whose functions
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| 46 | * should absolutely be known.
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| 47 | *
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| 48 | *
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| 49 | * \date 2013-04-09
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| 50 | *
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| 51 | */
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