| 1 | /*
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| 2 | * FragmentationChargeDensity.hpp
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| 3 | *
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| 4 | * Created on: Aug 31, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef FRAGMENTATIONCHARGEDENSITY_HPP_
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| 9 | #define FRAGMENTATIONCHARGEDENSITY_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 | #ifdef HAVE_JOBMARKET
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| 21 | #include "JobMarket/types.hpp"
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| 22 | #else
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| 23 | typedef size_t JobId_t;
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| 24 | #endif
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| 25 |
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| 26 | #include "Fragmentation/Summation/Containers/MPQCData.hpp"
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| 27 | #include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
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| 28 | #include "Fragmentation/Summation/SetValues/Fragment.hpp"
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| 29 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
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| 30 | #include "Fragmentation/Summation/IndexSet.hpp"
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| 31 |
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| 32 | class KeySetsContainer;
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| 33 |
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| 34 | /** This structure is a container for the summed up charge density per level.
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| 35 | *
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| 36 | */
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| 37 | struct FragmentationChargeDensity
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| 38 | {
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| 39 | /** Sums up sampled charge grids contained in \a fragmentData.
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| 40 | *
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| 41 | * @param fragmentData MPQCData resulting from the jobs, each associated to a job
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| 42 | * @param KeySet KeySets of all (non-hydrogen) atoms
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| 43 | */
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| 44 | FragmentationChargeDensity(
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| 45 | const std::map<JobId_t,MPQCData> &fragmentData,
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| 46 | const KeySetsContainer& KeySet);
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| 47 |
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| 48 | std::vector<SamplingGrid> getFullSampledGrid();
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| 49 |
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| 50 | //!> results per level of summed up sampled grid charge
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| 51 | std::vector<MPQCDataGridMap_t> Result_Grid_fused;
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| 52 |
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| 53 | //!> results per IndexSet of summed up sampled grid charge
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| 54 | std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t, MPQCDataGridMap_t> > Result_perIndexSet_Grid;
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| 55 |
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| 56 | private:
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| 57 | /** Helper function to call OrthogonalSummation.
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| 58 | *
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| 59 | * \param fragmentData map of calculated jobs
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| 60 | * \param KeySet container of all keysets
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| 61 | * \param MatrixNrLookup map with enumerated job ids
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| 62 | */
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| 63 | void sumUp(
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| 64 | const std::map<JobId_t,MPQCData> &fragmentData,
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| 65 | const KeySetsContainer &KeySet,
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| 66 | const std::map< JobId_t, size_t > &MatrixNrLookup);
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| 67 |
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| 68 | };
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| 69 |
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| 70 | #endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */
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