source: src/Fragmentation/Summation/Containers/VMGDataMap.hpp@ 3b35e7

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Last change on this file since 3b35e7 was e355b31, checked in by Frederik Heber <heber@…>, 11 years ago

Added both_sampled_potential to VMGData, analogous to nuclei_longrange.

  • AnalyseFragmentationResultsAction sets both both_sampled_potential and nuclei_longrange from second set of longrange calculations.
  • we require the combined potential for fitting partial nuclei charges
  • fixed typo in testsuite-fragmentation-analyse-fragment-results.at
  • Property mode set to 100644
File size: 2.3 KB
RevLine 
[358ddb]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
[fbf143]20#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
[358ddb]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 >,
[e355b31]33 boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >,
[e2925fd]34 boost::fusion::pair<VMGDataFused::nuclei_long, double >,
35 boost::fusion::pair<VMGDataFused::electron_long, double >
[358ddb]36> VMGDataMap_t;
37
38typedef boost::mpl::list<
39 VMGDataFused::sampled_potential,
[e355b31]40 VMGDataFused::both_sampled_potential,
[e2925fd]41 VMGDataFused::nuclei_long,
42 VMGDataFused::electron_long
[358ddb]43> VMGDataVector_t;
44
[a2295a]45/** This boost::fusion map defines key-value or rather key-type pairs with
46 * which we associate all sampled_grid data members in VMGData and their type.
47 *
48 * This lets us resolves any ambiguitites of types in VMGData, e.g.
49 * to know vector<double> is forces or energy_eigenvalues.
50 *
51 */
52typedef boost::fusion::map<
[67fec1]53 boost::fusion::pair<VMGDataFused::electron_longrange, double >,
54 boost::fusion::pair<VMGDataFused::electron_shortrange, double >,
[e2925fd]55 boost::fusion::pair<VMGDataFused::mixed_longrange, double >,
56 boost::fusion::pair<VMGDataFused::mixed_shortrange, double >,
[67fec1]57 boost::fusion::pair<VMGDataFused::nuclei_longrange, double >,
58 boost::fusion::pair<VMGDataFused::nuclei_shortrange, double >,
59 boost::fusion::pair<VMGDataFused::total_longrange, double >,
60 boost::fusion::pair<VMGDataFused::total_shortrange, double >
[a2295a]61> VMGDataLongRangeMap_t;
62
63typedef boost::mpl::list<
[67fec1]64 VMGDataFused::electron_longrange,
65 VMGDataFused::electron_shortrange,
[e2925fd]66 VMGDataFused::mixed_longrange,
67 VMGDataFused::mixed_shortrange,
[67fec1]68 VMGDataFused::nuclei_longrange,
69 VMGDataFused::nuclei_shortrange,
70 VMGDataFused::total_longrange,
71 VMGDataFused::total_shortrange
[a2295a]72> VMGDataLongRangeVector_t;
73
[358ddb]74
75#endif /* VMGDATAMAP_HPP_ */
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