source: src/Actions/MoleculeAction/ForceAnnealingAction.def@ 748fc7

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 748fc7 was 1a48d2, checked in by Frederik Heber <heber@…>, 11 years ago

Added ForceAnnealingAction.

  • also added regression test.
  • performs a single optimization step.
  • added output-every-step for debugging.
  • Property mode set to 100644
File size: 1.8 KB
RevLine 
[1a48d2]1/*
2 * ForceAnnealingAction.def
3 *
4 * Created on: Aug 02, 2014
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
9#include "Parameters/Validators/DummyValidator.hpp"
10#include "Parameters/Validators/GenericValidators.hpp"
11#include "Parameters/Validators/Ops_Validator.hpp"
12#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
13
14// i.e. there is an integer with variable name Z that can be found in
15// ValueStorage by the token "Z" -> first column: int, Z, "Z"
16// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
17#define paramtypes (boost::filesystem::path)(double)(unsigned int)(bool)
18#define paramtokens ("forces-file")("deltat")("steps")("output-every-step")
19#define paramdescriptions ("file containing")("time step width")("fixed number of optimization steps to be performed")("whether WorldTime should be increased and output written after every step, useful if optimization might hang")
20#define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(0.1))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))
21#define paramreferences (forcesfile)(Deltat)(steps)(DoOutput)
22#define paramvalids \
23(DummyValidator< boost::filesystem::path >()) \
24(PositiveValidator< double >()) \
25(NotZeroValidator< unsigned int >()) \
26(DummyValidator<bool>())
27
28#define statetypes (std::vector<AtomicInfo>)(std::vector<AtomicInfo>)
29#define statereferences (UndoInfo)(RedoInfo)
30
31// some defines for all the names, you may use ACTION, STATE and PARAMS
32#define CATEGORY Molecule
33#define MENUNAME "molecule"
34#define MENUPOSITION 12
35#define ACTIONNAME ForceAnnealing
36#define TOKEN "force-annealing"
37
38// finally the information stored in the ActionTrait specialization
39#define DESCRIPTION "perform a single step optimizing the current forces acting on the atoms"
40#undef SHORTFORM
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