source: src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp@ a315e8

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Last change on this file since a315e8 was fbf143, checked in by Frederik Heber <heber@…>, 13 years ago

Placed Containers, Converter, and SetValues as subfolders into Summation.

  • also libMolecuilderFragmentationSummation is now a shared library, easing linkage to libMolecuilderJobs, and contains all of the three convenience libraries.
  • libMolecuilderFragmentationSetValues is now again convenience, as contained in ..Summation which in turn is shared.
  • KeySetsContainer right now is the link between lib..Summation and lib.. Fragmentation. Hence, we had to extract the module and change it into a shared library, as it is required by libMolecuilderJobs through ..Summation but also by ..Fragmentation that heavily relies on this container.
  • moved parseKeySetFile down into Fragmentation folder to KeySetsContainer, it is also contained in new shared library libMolecuilderFragmentation_ KeySetsContainer.
  • Property mode set to 100644
File size: 2.2 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 <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 /** Sums up sampled charge grids contained in \a fragmentData.
40 *
41 * @param fragmentData MPQCData resulting from the jobs, each associated to a job
42 * @param KeySet KeySets of all (non-hydrogen) atoms
43 */
44 FragmentationChargeDensity(
45 const std::map<JobId_t,MPQCData> &fragmentData,
46 const KeySetsContainer& KeySet);
47
48 std::vector<SamplingGrid> getFullSampledGrid();
49
50 const Fragment &getFragment();
51
52 //!> results per level of summed up sampled grid charge
53 std::vector<MPQCDataGridMap_t> Result_Grid_fused;
54 //!> results per level of summed up fragment positions and charges
55 std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
56
57 //!> results per IndexSet of summed up sampled grid charge
58 std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t, MPQCDataGridMap_t> > Result_perIndexSet_Grid;
59 //!> results per IndexSet of summed up fragment positions and charges
60 std::map<IndexSet::ptr, std::pair<MPQCDataFragmentMap_t, MPQCDataFragmentMap_t> > Result_perIndexSet_Fragment;
61
62private:
63 /** Helper function to call OrthogonalSummation.
64 *
65 * \param fragmentData map of calculated jobs
66 * \param KeySet container of all keysets
67 * \param MatrixNrLookup map with enumerated job ids
68 */
69 void sumUp(
70 const std::map<JobId_t,MPQCData> &fragmentData,
71 const KeySetsContainer &KeySet,
72 const std::map< JobId_t, size_t > &MatrixNrLookup);
73
74};
75
76#endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */
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