source: src/Jobs/VMGDataMap.hpp@ 105b72

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Last change on this file since 105b72 was 67fec1, checked in by Frederik Heber <heber@…>, 12 years ago

Changed VMGDataMap to contain entries for electron, nuclei, and total contributions.

  • due to now sampled potential for nuclei, we store these in the table file as well and also the difference as the total contribution.
  • Property mode set to 100644
File size: 2.0 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 "Jobs/VMGDataFused.hpp"
21
22class SamplingGrid;
23
24/** This boost::fusion map defines key-value or rather key-type pairs with
25 * which we associate all sampled_grid data members in VMGData and their type.
26 *
27 * This lets us resolves any ambiguitites of types in VMGData, e.g.
28 * to know vector<double> is forces or energy_eigenvalues.
29 *
30 */
31typedef boost::fusion::map<
32 boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
33 boost::fusion::pair<VMGDataFused::energy_potential, double >,
34 boost::fusion::pair<VMGDataFused::energy_long, double >
35> VMGDataMap_t;
36
37typedef boost::mpl::list<
38 VMGDataFused::sampled_potential,
39 VMGDataFused::energy_potential,
40 VMGDataFused::energy_long
41> VMGDataVector_t;
42
43/** This boost::fusion map defines key-value or rather key-type pairs with
44 * which we associate all sampled_grid data members in VMGData and their type.
45 *
46 * This lets us resolves any ambiguitites of types in VMGData, e.g.
47 * to know vector<double> is forces or energy_eigenvalues.
48 *
49 */
50typedef boost::fusion::map<
51 boost::fusion::pair<VMGDataFused::electron_longrange, double >,
52 boost::fusion::pair<VMGDataFused::electron_shortrange, double >,
53 boost::fusion::pair<VMGDataFused::nuclei_longrange, double >,
54 boost::fusion::pair<VMGDataFused::nuclei_shortrange, double >,
55 boost::fusion::pair<VMGDataFused::total_longrange, double >,
56 boost::fusion::pair<VMGDataFused::total_shortrange, double >
57> VMGDataLongRangeMap_t;
58
59typedef boost::mpl::list<
60 VMGDataFused::electron_longrange,
61 VMGDataFused::electron_shortrange,
62 VMGDataFused::nuclei_longrange,
63 VMGDataFused::nuclei_shortrange,
64 VMGDataFused::total_longrange,
65 VMGDataFused::total_shortrange
66> VMGDataLongRangeVector_t;
67
68
69#endif /* VMGDATAMAP_HPP_ */
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