source: src/Fragmentation/Automation/VMGFragmentController.hpp@ bae7bc

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 bae7bc was cd2591, checked in by Frederik Heber <heber@…>, 12 years ago

Added interpolation-degree as parameter to FragmentationAutomationAction.

  • this allows setting the interpolation-degree without recompilation.
  • this is now required as we have to calculate the nuclei energy whose precision depends on the interpolation degree from the potential grid.
  • Property mode set to 100644
File size: 1.2 KB
Line 
1/*
2 * VMGFragmentController.hpp
3 *
4 * Created on: Aug 27, 2012
5 * Author: heber
6 */
7
8#ifndef VMGFRAGMENTCONTROLLER_HPP_
9#define VMGFRAGMENTCONTROLLER_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include "Fragmentation/Automation/SpecificFragmentController.hpp"
18
19#include <map>
20#include <vector>
21
22#include "JobMarket/JobId.hpp"
23
24#include "Fragmentation/SetValues/Fragment.hpp"
25#include "Jobs/Grid/SamplingGrid.hpp"
26#include "Jobs/MPQCData.hpp"
27#include "Jobs/VMGData.hpp"
28
29/** This class uses SpecificFragmentController with functions to add specificly
30 * VMGJobs.
31 */
32class VMGFragmentController : public SpecificFragmentController
33{
34public:
35 VMGFragmentController(boost::asio::io_service &io_service) :
36 SpecificFragmentController(io_service)
37 {}
38 virtual ~VMGFragmentController()
39 {}
40
41 bool createLongRangeJobs(
42 const std::map<JobId_t, MPQCData> &fragmentData,
43 const std::vector<SamplingGrid> &full_sampled_grid,
44 const Fragment &full_fragment,
45 const size_t near_field_cells,
46 const size_t interpolation_degree);
47 void getResults(std::map<JobId_t, VMGData> &fragmentData) {
48 SpecificFragmentController::getResults<VMGData>(fragmentData);
49 }
50};
51
52
53#endif /* VMGFRAGMENTCONTROLLER_HPP_ */
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