source: src/Fragmentation/Summation/Containers/VMGDataMap.hpp@ 20bb3b

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Last change on this file since 20bb3b was 94db13, checked in by Frederik Heber <heber@…>, 9 years ago

Again changes to obtain correct longrange forces, also forces are optional.

  • renamed particle_forces -> forces to make it consistent with MPQCData_Fused.
  • MPQCData_Fused and VMGData_Fused are structs and no longer namespace as the latter cannot serve as template arguments.
  • split off forces in VMGData into VMGDataForceMap_t and VMGDataForceVector_t.
  • changed ConvertMPQCDataToForceMap() into template function ConvertDataToForceMap(), working also on VMGDataForceMap_t.
  • this required changes in FragmentationShortRangeResults.
  • FragmentationLongRangeResults now also converts the longrange forces correctly.
  • AnalyseFragmentResults now prints also a ..VMGForces.dat file.
  • VMGData's forces are now optional to some degree and analysis chain can deal with it.
  • introducing forces we must still maintain working code when results without forces are calculated (e.g. as in the regression tests). Hence, a boolean im VMGData and FragmentationLongRangeResults states whether forces have been found or not and whether these should be summed up or not subsequently.
  • Property mode set to 100644
File size: 2.9 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
[d200ae]20#include <vector>
21
[fbf143]22#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
[358ddb]23
24class SamplingGrid;
[d200ae]25class IndexedVectors;
[358ddb]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<
[e2925fd]35 boost::fusion::pair<VMGDataFused::nuclei_long, double >,
[94db13]36 boost::fusion::pair<VMGDataFused::electron_long, double >
[358ddb]37> VMGDataMap_t;
38
39typedef boost::mpl::list<
[e2925fd]40 VMGDataFused::nuclei_long,
[94db13]41 VMGDataFused::electron_long
[358ddb]42> VMGDataVector_t;
43
[94db13]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
[83a425]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
[a2295a]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<
[67fec1]77 boost::fusion::pair<VMGDataFused::electron_longrange, double >,
78 boost::fusion::pair<VMGDataFused::electron_shortrange, double >,
[e2925fd]79 boost::fusion::pair<VMGDataFused::mixed_longrange, double >,
80 boost::fusion::pair<VMGDataFused::mixed_shortrange, double >,
[67fec1]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 >
[a2295a]85> VMGDataLongRangeMap_t;
86
87typedef boost::mpl::list<
[67fec1]88 VMGDataFused::electron_longrange,
89 VMGDataFused::electron_shortrange,
[e2925fd]90 VMGDataFused::mixed_longrange,
91 VMGDataFused::mixed_shortrange,
[67fec1]92 VMGDataFused::nuclei_longrange,
93 VMGDataFused::nuclei_shortrange,
94 VMGDataFused::total_longrange,
95 VMGDataFused::total_shortrange
[a2295a]96> VMGDataLongRangeVector_t;
97
[358ddb]98
99#endif /* VMGDATAMAP_HPP_ */
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