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 | /** Prepare the orthogonal summation.
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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 | */
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43 | FragmentationChargeDensity(const std::map<JobId_t,MPQCData> &fragmentData);
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44 |
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45 | /** Performs the actual orthogonal summation of the charge grids over all
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46 | * fragments.
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47 | *
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48 | * @param fragmentData MPQCData resulting from the jobs, each associated to a job
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49 | * @param KeySet KeySets of all (non-hydrogen) atoms
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50 | * @param _zero_globalgrid zero grid to use in summation (i.e. to enforce
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51 | * downsample() in summation)
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52 | */
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53 | void operator()(
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54 | const std::map<JobId_t,MPQCData> &fragmentData,
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55 | const KeySetsContainer& KeySet,
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56 | const SamplingGrid &_zero_globalgrid);
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57 |
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58 | std::vector<SamplingGrid> getFullSampledGrid();
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59 |
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60 | //!> results per level of summed up sampled grid charge
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61 | std::vector<MPQCDataGridMap_t> Result_Grid_fused;
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62 |
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63 | //!> results per IndexSet of summed up sampled grid charge
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64 | std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t, MPQCDataGridMap_t> > Result_perIndexSet_Grid;
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65 |
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66 | private:
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67 | /** Helper function to call OrthogonalSummation.
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68 | *
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69 | * \param fragmentData map of calculated jobs
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70 | * \param KeySet container of all keysets
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71 | * \param MatrixNrLookup map with enumerated job ids
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72 | */
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73 | void sumUp(
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74 | const std::map<JobId_t,MPQCData> &fragmentData,
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75 | const KeySetsContainer &KeySet,
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76 | const std::map< JobId_t, size_t > &MatrixNrLookup);
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77 |
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78 | //!> lookup from job number to a consecutive index starting at 0
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79 | std::map< JobId_t, size_t > MatrixNrLookup;
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80 | };
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81 |
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82 | #endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */
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