source: src/Fragmentation/Summation/SumUpPerLevel.hpp@ a30b7f

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 a30b7f was 79398d, checked in by Frederik Heber <heber@…>, 13 years ago

Extended map<IndexSet, MapType> in FragmentResults to a pair of values for both value and contribution.
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * SumUpPerLevel.hpp
3 *
4 * Created on: Aug 27, 2012
5 * Author: heber
6 */
7
8#ifndef SUMUPPERLEVEL_HPP_
9#define SUMUPPERLEVEL_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <map>
18#include <vector>
19
20#include "Fragmentation/Converter/DataConverter.hpp"
21#include "Fragmentation/Summation/AllLevelSummator.hpp"
22#include "Fragmentation/Summation/IndexSet.hpp"
23#include "Fragmentation/Summation/IndexSetContainer.hpp"
24
25#include "Jobs/MPQCData.hpp"
26
27#include <boost/mpl/for_each.hpp>
28
29template <typename TypeMap, typename TypeData, typename TypeVector>
30void SumUpPerLevel(
31 const std::map<JobId_t, TypeData> &fragmentData,
32 const std::map< JobId_t, size_t > &MatrixNrLookup,
33 const IndexSetContainer::ptr &container,
34 SubsetMap::ptr &subsetmap,
35 std::vector<TypeMap> &levelresults,
36 std::map<IndexSet::ptr, std::pair<TypeMap, TypeMap> > &keysetresults
37 )
38{
39 // place data into boost::fusion::map instance
40 std::map<JobId_t, TypeMap> Data_fused;
41 convertDataTo<TypeData, TypeMap>(fragmentData, Data_fused);
42 // instantiate summator
43 levelresults.resize(subsetmap->getMaximumSetLevel());
44 AllLevelSummator<TypeMap> Summer(
45 subsetmap,
46 Data_fused,
47 container->getContainer(),
48 MatrixNrLookup,
49 levelresults,
50 keysetresults);
51 // sum up for each type key in TypeVector
52 boost::mpl::for_each<TypeVector>(boost::ref(Summer));
53}
54
55
56#endif /* SUMUPPERLEVEL_HPP_ */
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