source: src/Potentials/PotentialTrainer.hpp@ fcdf05

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 fcdf05 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: 1.1 KB
Line 
1/*
2 * PotentialTrainer.hpp
3 *
4 * Created on: Sep 11, 2014
5 * Author: heber
6 */
7
8#ifndef POTENTIALTRAINER_HPP_
9#define POTENTIALTRAINER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <boost/filesystem/path.hpp>
17#include <vector>
18
19#include "Potentials/SerializablePotential.hpp"
20
21class element;
22class HomologyContainer;
23class HomologyGraph;
24
25/** This class is a functor for training a (compound) potential from homologies.
26 *
27 */
28class PotentialTrainer
29{
30public:
31 PotentialTrainer();
32 ~PotentialTrainer();
33
34 bool operator()(
35 const HomologyContainer &_homologies,
36 const HomologyGraph &_graph,
37 const boost::filesystem::path &_trainingfile,
38 const double _threshold,
39 const unsigned int _best_of_howmany) const;
40
41 static
42 HomologyGraph getFirstGraphwithSpecifiedElements(
43 const HomologyContainer &homologies,
44 const SerializablePotential::ParticleTypes_t &types);
45
46 static
47 SerializablePotential::ParticleTypes_t getNumbersFromElements(
48 const std::vector<const element *> &fragment);
49};
50
51
52#endif /* POTENTIALTRAINER_HPP_ */
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