source: src/Fragmentation/Summation/Containers/VMGDataMap.hpp@ 2ccdf4

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Last change on this file since 2ccdf4 was ff347f, checked in by Frederik Heber <heber@…>, 10 years ago

Added gathering of full and longrange forces into extra file.

  • added new structs to VMGDataFusedMap for summation.
  • tempcommit: we do not have the full index set available, hence it just accumulated all indices from all fragments into a sorted set and use this in lieu of the full index set. We need to check how the full solution is constructed and how indices to the particles and their force vectors can be assigned.
  • extended printFullSolution() by another table with short- and long-range forces.
  • Property mode set to 100644
File size: 3.3 KB
Line 
1/*
2 * VMGDataMap.hpp
3 *
4 * Created on: Aug 8, 2012
5 * Author: heber
6 */
7
8#ifndef VMGDATAMAP_HPP_
9#define VMGDATAMAP_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <boost/fusion/container/map.hpp>
18#include <boost/mpl/list.hpp>
19
20#include <vector>
21
22#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
23
24class SamplingGrid;
25class IndexedVectors;
26
27/** This boost::fusion map defines key-value or rather key-type pairs with
28 * which we associate all sampled_grid data members in VMGData and their type.
29 *
30 * This lets us resolves any ambiguitites of types in VMGData, e.g.
31 * to know vector<double> is forces or energy_eigenvalues.
32 *
33 */
34typedef boost::fusion::map<
35 boost::fusion::pair<VMGDataFused::nuclei_long, double >,
36 boost::fusion::pair<VMGDataFused::electron_long, double >
37> VMGDataMap_t;
38
39typedef boost::mpl::list<
40 VMGDataFused::nuclei_long,
41 VMGDataFused::electron_long
42> VMGDataVector_t;
43
44/** This boost::fusion map defines key-value or rather key-type pairs with
45 * which we associate all forces data members in VMGData and their type.
46 *
47 * This lets us resolves any ambiguitites of types in VMGData, e.g.
48 * to know vector<double> is forces or energy_eigenvalues.
49 *
50 */
51typedef boost::fusion::map<
52 boost::fusion::pair<VMGDataFused::forces, IndexedVectors >
53> VMGDataForceMap_t;
54
55typedef boost::mpl::list<
56 VMGDataFused::forces
57> VMGDataForceVector_t;
58
59typedef boost::fusion::map<
60 boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
61 boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >
62> VMGDataGridMap_t;
63
64typedef boost::mpl::list<
65 VMGDataFused::sampled_potential,
66 VMGDataFused::both_sampled_potential
67> VMGDataGridVector_t;
68
69/** This boost::fusion map defines key-value or rather key-type pairs with
70 * which we associate all sampled_grid data members in VMGData and their type.
71 *
72 * This lets us resolves any ambiguitites of types in VMGData, e.g.
73 * to know vector<double> is forces or energy_eigenvalues.
74 *
75 */
76typedef boost::fusion::map<
77 boost::fusion::pair<VMGDataFused::electron_longrange, double >,
78 boost::fusion::pair<VMGDataFused::electron_shortrange, double >,
79 boost::fusion::pair<VMGDataFused::mixed_longrange, double >,
80 boost::fusion::pair<VMGDataFused::mixed_shortrange, double >,
81 boost::fusion::pair<VMGDataFused::nuclei_longrange, double >,
82 boost::fusion::pair<VMGDataFused::nuclei_shortrange, double >,
83 boost::fusion::pair<VMGDataFused::total_longrange, double >,
84 boost::fusion::pair<VMGDataFused::total_shortrange, double >
85> VMGDataLongRangeMap_t;
86
87typedef boost::mpl::list<
88 VMGDataFused::electron_longrange,
89 VMGDataFused::electron_shortrange,
90 VMGDataFused::mixed_longrange,
91 VMGDataFused::mixed_shortrange,
92 VMGDataFused::nuclei_longrange,
93 VMGDataFused::nuclei_shortrange,
94 VMGDataFused::total_longrange,
95 VMGDataFused::total_shortrange
96> VMGDataLongRangeVector_t;
97
98typedef boost::fusion::map<
99 boost::fusion::pair<VMGDataFused::forces_longrange, IndexedVectors >,
100 boost::fusion::pair<VMGDataFused::forces_shortrange, IndexedVectors >
101> VMGDataLongRangeForceMap_t;
102
103typedef boost::mpl::list<
104 VMGDataFused::forces_longrange,
105 VMGDataFused::forces_shortrange
106> VMGDataLongRangeForceVector_t;
107
108
109#endif /* VMGDATAMAP_HPP_ */
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