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
| Rev | Line | |
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| [0398bd] | 1 | /*
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| 2 | * SumUpPerLevel.hpp
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| 3 | *
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| 4 | * Created on: Aug 27, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef SUMUPPERLEVEL_HPP_
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| 9 | #define SUMUPPERLEVEL_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include <map>
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| 18 | #include <vector>
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| 19 |
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| 20 | #include "Fragmentation/Converter/DataConverter.hpp"
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| 21 | #include "Fragmentation/Summation/AllLevelSummator.hpp"
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| [b8f0b25] | 22 | #include "Fragmentation/Summation/IndexSet.hpp"
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| [0398bd] | 23 | #include "Fragmentation/Summation/IndexSetContainer.hpp"
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| 24 |
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| 25 | #include "Jobs/MPQCData.hpp"
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| 26 |
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| 27 | #include <boost/mpl/for_each.hpp>
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| 28 |
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| [a3112d] | 29 | template <typename TypeMap, typename TypeData, typename TypeVector>
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| [b8f0b25] | 30 | void SumUpPerLevel(
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| [a3112d] | 31 | const std::map<JobId_t, TypeData> &fragmentData,
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| [3dd32f] | 32 | const std::map< JobId_t, size_t > &MatrixNrLookup,
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| [0398bd] | 33 | const IndexSetContainer::ptr &container,
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| [b8f0b25] | 34 | SubsetMap::ptr &subsetmap,
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| 35 | std::vector<TypeMap> &levelresults,
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| [79398d] | 36 | std::map<IndexSet::ptr, std::pair<TypeMap, TypeMap> > &keysetresults
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| [0398bd] | 37 | )
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| 38 | {
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| 39 | // place data into boost::fusion::map instance
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| [a3112d] | 40 | std::map<JobId_t, TypeMap> Data_fused;
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| 41 | convertDataTo<TypeData, TypeMap>(fragmentData, Data_fused);
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| [0398bd] | 42 | // instantiate summator
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| [b8f0b25] | 43 | levelresults.resize(subsetmap->getMaximumSetLevel());
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| [0398bd] | 44 | AllLevelSummator<TypeMap> Summer(
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| 45 | subsetmap,
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| [a3112d] | 46 | Data_fused,
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| [0398bd] | 47 | container->getContainer(),
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| 48 | MatrixNrLookup,
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| [b8f0b25] | 49 | levelresults,
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| 50 | keysetresults);
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| [0398bd] | 51 | // sum up for each type key in TypeVector
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| 52 | boost::mpl::for_each<TypeVector>(boost::ref(Summer));
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| 53 | }
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| 54 |
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| 55 |
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| 56 | #endif /* SUMUPPERLEVEL_HPP_ */
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