Ignore:
Timestamp:
Oct 17, 2013, 7:24:25 AM (11 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
16893f
Parents:
47cee7
git-author:
Frederik Heber <heber@…> (09/28/13 09:35:15)
git-committer:
Frederik Heber <heber@…> (10/17/13 07:24:25)
Message:

Summed up results are now handed-over to FragmentationResultContainer by AnalyseFragmentationResultsAction.

  • we do not use fusion::maps here but write out real maps with IndexSet::ptr to MPQCData (but we fill in only energy_t.total so far).
  • TESTFIX: index was not written and tab/newline-hiccup in .._IndexedEnergy.dat
File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Fragmentation/Summation/IndexSet.hpp

    r47cee7 rc8d13f5  
    1313#include <config.h>
    1414#endif
     15
     16#include <boost/serialization/access.hpp>
     17#include <boost/serialization/base_object.hpp>
     18#include <boost/serialization/set.hpp>
     19#include <boost/serialization/shared_ptr.hpp>
    1520
    1621#include <boost/shared_ptr.hpp>
     
    4752
    4853private:
     54  friend class boost::serialization::access;
     55  // serialization
     56  template <typename Archive>
     57  void serialize(Archive& ar, const unsigned int version)
     58  {
     59    ar & boost::serialization::base_object< std::set<Index_t> >(*this);
     60  }
    4961};
    5062
     
    7183std::ostream & operator<<(std::ostream &ost, const IndexSet &indexset);
    7284
     85BOOST_SERIALIZATION_SHARED_PTR(IndexSet)
     86
    7387#endif /* INDEXSET_HPP_ */
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