source: src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp@ 0398bd

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 0398bd was 0398bd, checked in by Frederik Heber <heber@…>, 12 years ago

Moved ConvertDataTo and ..SumUpPerLevel into distinct header files.
  • Property mode set to 100644
File size: 1.4 KB
Line 
1/*
2 * OrthogonalSumUpPerLevel.hpp
3 *
4 * Created on: Aug 27, 2012
5 * Author: heber
6 */
7
8#ifndef ORTHOGONALSUMUPPERLEVEL_HPP_
9#define ORTHOGONALSUMUPPERLEVEL_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17
18#include <map>
19#include <vector>
20
21#include "Fragmentation/Converter/DataConverter.hpp"
22#include "Fragmentation/Summation/AllLevelOrthogonalSummator.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 TypeVector>
30std::vector<TypeMap> OrthogonalSumUpPerLevel(
31 const std::vector<MPQCData> &fragmentData,
32 const std::vector<JobId_t> &jobids,
33 std::map< JobId_t, size_t > &MatrixNrLookup,
34 const IndexSetContainer::ptr &container,
35 SubsetMap::ptr &subsetmap
36 )
37{
38 // place data into boost::fusion::map instance
39 std::vector<TypeMap> MPQCData_fused;
40 convertDataTo<MPQCData, TypeMap>(fragmentData, MPQCData_fused);
41 // instantiate summator
42 std::vector<TypeMap> Result_fused(subsetmap->getMaximumSubsetLevel());
43 AllLevelOrthogonalSummator<TypeMap> Summer(
44 subsetmap,
45 MPQCData_fused,
46 jobids,
47 container->getContainer(),
48 MatrixNrLookup,
49 Result_fused);
50 // sum up for each type key in TypeVector
51 boost::mpl::for_each<TypeVector>(boost::ref(Summer));
52 return Result_fused;
53}
54
55
56#endif /* ORTHOGONALSUMUPPERLEVEL_HPP_ */
Note: See TracBrowser for help on using the repository browser.