| [27594e] | 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 <string>
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| 19 | #include <vector>
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| 20 |
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| 21 | #include "JobMarket/types.hpp"
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| 22 |
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| 23 | #include "Fragmentation/SetValues/Fragment.hpp"
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| [b8f0b25] | 24 | #include "Fragmentation/Summation/IndexSet.hpp"
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| [27594e] | 25 | #include "Jobs/MPQCData.hpp"
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| 26 | #include "Jobs/MPQCDataMap.hpp"
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| 27 | #include "Jobs/Grid/SamplingGrid.hpp"
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| 28 |
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| 29 | /** This structure is a container for the summed up charge density per level.
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| 30 | *
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| 31 | */
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| 32 | struct FragmentationChargeDensity
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| 33 | {
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| 34 | /** Sums up sampled charge grids contained in \a fragmentData.
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| 35 | *
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| 36 | * @param fragmentData MPQCData resulting from the jobs, each associated to a job
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| 37 | * @param KeySetFilename filename with keysets to associate forces correctly
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| 38 | */
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| 39 | FragmentationChargeDensity(
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| 40 | const std::map<JobId_t,MPQCData> &fragmentData,
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| 41 | const std::string &KeySetFilename);
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| 42 |
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| 43 | std::vector<SamplingGrid> getFullSampledGrid();
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| 44 |
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| 45 | const Fragment &getFragment();
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| 46 |
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| [b8f0b25] | 47 | //!> results per level of summed up sampled grid charge
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| [27594e] | 48 | std::vector<MPQCDataGridMap_t> Result_Grid_fused;
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| [b8f0b25] | 49 | //!> results per level of summed up fragment positions and charges
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| [27594e] | 50 | std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
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| [b8f0b25] | 51 |
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| 52 | //!> results per IndexSet of summed up sampled grid charge
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| 53 | std::map<IndexSet::ptr, MPQCDataGridMap_t> Result_perIndexSet_Grid;
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| 54 | //!> results per IndexSet of summed up fragment positions and charges
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| 55 | std::map<IndexSet::ptr, MPQCDataFragmentMap_t> Result_perIndexSet_Fragment;
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| [27594e] | 56 | };
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| 57 |
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| 58 | #endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */
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