source: src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp@ 45f4b6b

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Last change on this file since 45f4b6b was ebadb4, checked in by Frederik Heber <heber@…>, 9 years ago

FragmentationChargeDensity requires additional zeroinstance in cstor.

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File size: 2.3 KB
Line 
1/*
2 * FragmentationChargeDensity.hpp
3 *
4 * Created on: Aug 31, 2012
5 * Author: heber
6 */
7
8#ifndef FRAGMENTATIONCHARGEDENSITY_HPP_
9#define FRAGMENTATIONCHARGEDENSITY_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <map>
18#include <vector>
19
20#ifdef HAVE_JOBMARKET
21#include "JobMarket/types.hpp"
22#else
23typedef size_t JobId_t;
24#endif
25
26#include "Fragmentation/Summation/Containers/MPQCData.hpp"
27#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
28#include "Fragmentation/Summation/SetValues/Fragment.hpp"
29#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
30#include "Fragmentation/Summation/IndexSet.hpp"
31
32class KeySetsContainer;
33
34/** This structure is a container for the summed up charge density per level.
35 *
36 */
37struct FragmentationChargeDensity
38{
39 /** Prepare the orthogonal summation.
40 *
41 * @param fragmentData MPQCData resulting from the jobs, each associated to a job
42 */
43 FragmentationChargeDensity(const std::map<JobId_t,MPQCData> &fragmentData);
44
45 /** Performs the actual orthogonal summation of the charge grids over all
46 * fragments.
47 *
48 * @param fragmentData MPQCData resulting from the jobs, each associated to a job
49 * @param KeySet KeySets of all (non-hydrogen) atoms
50 * @param _zero_globalgrid zero grid to use in summation (i.e. to enforce
51 * downsample() in summation)
52 */
53 void operator()(
54 const std::map<JobId_t,MPQCData> &fragmentData,
55 const KeySetsContainer& KeySet,
56 const SamplingGrid &_zero_globalgrid);
57
58 std::vector<SamplingGrid> getFullSampledGrid();
59
60 //!> results per level of summed up sampled grid charge
61 std::vector<MPQCDataGridMap_t> Result_Grid_fused;
62
63 //!> results per IndexSet of summed up sampled grid charge
64 std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t, MPQCDataGridMap_t> > Result_perIndexSet_Grid;
65
66private:
67 /** Helper function to call OrthogonalSummation.
68 *
69 * \param fragmentData map of calculated jobs
70 * \param KeySet container of all keysets
71 * \param MatrixNrLookup map with enumerated job ids
72 */
73 void sumUp(
74 const std::map<JobId_t,MPQCData> &fragmentData,
75 const KeySetsContainer &KeySet,
76 const std::map< JobId_t, size_t > &MatrixNrLookup);
77
78 //!> lookup from job number to a consecutive index starting at 0
79 std::map< JobId_t, size_t > MatrixNrLookup;
80};
81
82#endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */
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