source: src/Actions/PotentialAction/FitCompoundPotentialAction.def@ d26fb7

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 d26fb7 was 0ea063, checked in by Frederik Heber <heber@…>, 11 years ago

Extracted SavePotentialsAction.

  • PotentialTrainer::StorePotentials removed.
  • Fit...Actions do not store anymore.
  • TESTFIX: potential regression tests now use save-potentials and compare against stored file.
  • Property mode set to 100644
File size: 2.2 KB
RevLine 
[98d166]1/*
2 * FitCompoundPotentialAction.def
3 *
4 * Created on: Sep 10, 2014
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
9#include <boost/filesystem/path.hpp>
10#include <string>
11#include <vector>
12
13#include "Parameters/Validators/DummyValidator.hpp"
14#include "Parameters/Validators/GenericValidators.hpp"
15#include "Parameters/Validators/Ops_Validator.hpp"
16#include "Parameters/Validators/RangeValidator.hpp"
17#include "Parameters/Validators/STLVectorValidator.hpp"
18#include "Parameters/Validators/Specific/ElementValidator.hpp"
19#include "Parameters/Validators/Specific/FileSuffixValidator.hpp"
20#include "Parameters/Validators/Specific/PotentialTypeValidator.hpp"
21
22// i.e. there is an integer with variable name Z that can be found in
23// ValueStorage by the token "Z" -> first column: int, Z, "Z"
24// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
[0ea063]25#define paramtypes (boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)
26#define paramtokens ("training-file")("fragment-charges")("take-best-of")("set-threshold")
27#define paramdescriptions ("optional file to write training data to")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
28#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
29#define paramreferences (training_file)(fragment)(best_of_howmany)(threshold)
[98d166]30#define paramvalids \
31(DummyValidator<boost::filesystem::path>()) \
32(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
33(PositiveValidator<unsigned int>()) \
34(PositiveValidator<double>())
35
36#undef statetypes
37#undef statereferences
38
39// some defines for all the names, you may use ACTION, STATE and PARAMS
40#define CATEGORY Potential
41#define MENUNAME "potential"
42#define MENUPOSITION 4
43#define ACTIONNAME FitCompoundPotential
44#define TOKEN "fit-compound-potential"
45
46
47// finally the information stored in the ActionTrait specialization
48#define DESCRIPTION "fit an empirical potential to the given part of a specified fragment"
49#undef SHORTFORM
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