source: src/Fragmentation/Automation/FragmentationChargeDensity.hpp@ 0496af

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Last change on this file since 0496af was 79398d, checked in by Frederik Heber <heber@…>, 13 years ago

Extended map<IndexSet, MapType> in FragmentResults to a pair of values for both value and contribution.
  • Property mode set to 100644
File size: 1.7 KB
RevLine 
[27594e]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 <string>
19#include <vector>
20
21#include "JobMarket/types.hpp"
22
23#include "Fragmentation/SetValues/Fragment.hpp"
[b8f0b25]24#include "Fragmentation/Summation/IndexSet.hpp"
[27594e]25#include "Jobs/MPQCData.hpp"
26#include "Jobs/MPQCDataMap.hpp"
27#include "Jobs/Grid/SamplingGrid.hpp"
28
29/** This structure is a container for the summed up charge density per level.
30 *
31 */
32struct FragmentationChargeDensity
33{
34 /** Sums up sampled charge grids contained in \a fragmentData.
35 *
36 * @param fragmentData MPQCData resulting from the jobs, each associated to a job
37 * @param KeySetFilename filename with keysets to associate forces correctly
38 */
39 FragmentationChargeDensity(
40 const std::map<JobId_t,MPQCData> &fragmentData,
41 const std::string &KeySetFilename);
42
43 std::vector<SamplingGrid> getFullSampledGrid();
44
45 const Fragment &getFragment();
46
[b8f0b25]47 //!> results per level of summed up sampled grid charge
[27594e]48 std::vector<MPQCDataGridMap_t> Result_Grid_fused;
[b8f0b25]49 //!> results per level of summed up fragment positions and charges
[27594e]50 std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
[b8f0b25]51
52 //!> results per IndexSet of summed up sampled grid charge
[79398d]53 std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t, MPQCDataGridMap_t> > Result_perIndexSet_Grid;
[b8f0b25]54 //!> results per IndexSet of summed up fragment positions and charges
[79398d]55 std::map<IndexSet::ptr, std::pair<MPQCDataFragmentMap_t, MPQCDataFragmentMap_t> > Result_perIndexSet_Fragment;
[27594e]56};
57
58#endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */
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