source: src/Fragmentation/Automation/FragmentationChargeDensity.hpp@ d4f31f

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Last change on this file since d4f31f was 27594e, checked in by Frederik Heber <heber@…>, 12 years ago

Added FragmentationChargeDensity to contain summed up charge density.
  • Property mode set to 100644
File size: 1.2 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 <string>
19#include <vector>
20
21#include "JobMarket/types.hpp"
22
23#include "Fragmentation/SetValues/Fragment.hpp"
24#include "Jobs/MPQCData.hpp"
25#include "Jobs/MPQCDataMap.hpp"
26#include "Jobs/Grid/SamplingGrid.hpp"
27
28/** This structure is a container for the summed up charge density per level.
29 *
30 */
31struct FragmentationChargeDensity
32{
33 /** Sums up sampled charge grids contained in \a fragmentData.
34 *
35 * @param fragmentData MPQCData resulting from the jobs, each associated to a job
36 * @param KeySetFilename filename with keysets to associate forces correctly
37 */
38 FragmentationChargeDensity(
39 const std::map<JobId_t,MPQCData> &fragmentData,
40 const std::string &KeySetFilename);
41
42 std::vector<SamplingGrid> getFullSampledGrid();
43
44 const Fragment &getFragment();
45
46 std::vector<MPQCDataGridMap_t> Result_Grid_fused;
47
48 std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
49};
50
51#endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */
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