source: src/Jobs/MPQCDataMap.hpp@ e2404f

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Last change on this file since e2404f was 4aee30, checked in by Frederik Heber <heber@…>, 12 years ago

Timings of MPQCJob are now gathered for total and for the gathering process.

  • the gathering process e.g. includes sampling of electron density.
  • Property mode set to 100644
File size: 4.3 KB
RevLine 
[56df37]1/*
2 * MPQCDataMap.hpp
3 *
4 * Created on: 28.07.2012
5 * Author: heber
6 */
7
8#ifndef MPQCDATAMAP_HPP_
9#define MPQCDATAMAP_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <boost/fusion/container/map.hpp>
[8cae4c]17#include <boost/mpl/list.hpp>
[56df37]18
19#include "Jobs/MPQCDataFused.hpp"
20
[184943]21class Fragment;
[8cae4c]22class Histogram;
[e13990b]23class IndexedVectors;
[c37c20]24class SamplingGrid;
[8cae4c]25
26/// \note: We had to split up the map because boost::fusion only allows for
27/// up to 9 template types.
28
[56df37]29/** This boost::fusion map defines key-value or rather key-type pairs with
[8cae4c]30 * which we associate all energy_t data members in MPQCData and their type.
[56df37]31 *
32 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
33 * to know vector<double> is forces or energy_eigenvalues.
34 *
35 */
36typedef boost::fusion::map<
37 boost::fusion::pair<MPQCDataFused::energy_total, double>
[8cae4c]38 , boost::fusion::pair<MPQCDataFused::energy_nuclear_repulsion, double>
[adccae]39 , boost::fusion::pair<MPQCDataFused::energy_electron_coulomb, double>
40 , boost::fusion::pair<MPQCDataFused::energy_electron_exchange, double>
[8cae4c]41 , boost::fusion::pair<MPQCDataFused::energy_correlation, double>
42 , boost::fusion::pair<MPQCDataFused::energy_overlap, double>
43 , boost::fusion::pair<MPQCDataFused::energy_kinetic, double>
44 , boost::fusion::pair<MPQCDataFused::energy_hcore, double>
[56df37]45 , boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Histogram >
[8cae4c]46> MPQCDataEnergyMap_t;
47
48typedef boost::mpl::list<
49 MPQCDataFused::energy_total,
50 MPQCDataFused::energy_nuclear_repulsion,
[adccae]51 MPQCDataFused::energy_electron_coulomb,
52 MPQCDataFused::energy_electron_exchange,
[8cae4c]53 MPQCDataFused::energy_correlation,
54 MPQCDataFused::energy_overlap,
55 MPQCDataFused::energy_kinetic,
[dde8ec]56 MPQCDataFused::energy_hcore,
57 MPQCDataFused::energy_eigenvalues
[8cae4c]58> MPQCDataEnergyVector_t;
59
60/** This boost::fusion map defines key-value or rather key-type pairs with
61 * which we associate all forces data members in MPQCData and their type.
62 *
63 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
64 * to know vector<double> is forces or energy_eigenvalues.
65 *
66 */
67typedef boost::fusion::map<
[e13990b]68 boost::fusion::pair<MPQCDataFused::forces, IndexedVectors >
[8cae4c]69> MPQCDataForceMap_t;
70
71typedef boost::mpl::list<
72 MPQCDataFused::forces
73> MPQCDataForceVector_t;
74
[c37c20]75/** This boost::fusion map defines key-value or rather key-type pairs with
76 * which we associate all sampled_grid data members in MPQCData and their type.
77 *
78 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
79 * to know vector<double> is forces or energy_eigenvalues.
80 *
81 */
82typedef boost::fusion::map<
83 boost::fusion::pair<MPQCDataFused::sampled_grid, SamplingGrid >
84> MPQCDataGridMap_t;
85
86typedef boost::mpl::list<
87 MPQCDataFused::sampled_grid
88> MPQCDataGridVector_t;
89
[184943]90/** This boost::fusion map defines key-value or rather key-type pairs with
91 * which we associate all sampled_grid data members in MPQCData and their type.
92 *
93 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
94 * to know vector<double> is forces or energy_eigenvalues.
95 *
96 */
97typedef boost::fusion::map<
98 boost::fusion::pair<MPQCDataFused::fragment, Fragment >
99> MPQCDataFragmentMap_t;
100
101typedef boost::mpl::list<
102 MPQCDataFused::fragment
103> MPQCDataFragmentVector_t;
104
[8cae4c]105/** This boost::fusion map defines key-value or rather key-type pairs with
106 * which we associate all times_t data members in MPQCData and their type.
107 *
108 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
109 * to know vector<double> is forces or energy_eigenvalues.
110 *
111 */
112typedef boost::fusion::map<
[4aee30]113 boost::fusion::pair<MPQCDataFused::times_total_walltime, double >
114 , boost::fusion::pair<MPQCDataFused::times_total_cputime, double >
115 , boost::fusion::pair<MPQCDataFused::times_total_flops, double >
116 , boost::fusion::pair<MPQCDataFused::times_gather_walltime, double >
117 , boost::fusion::pair<MPQCDataFused::times_gather_cputime, double >
118 , boost::fusion::pair<MPQCDataFused::times_gather_flops, double >
[8cae4c]119> MPQCDataTimeMap_t;
120
121typedef boost::mpl::list<
[4aee30]122 MPQCDataFused::times_total_walltime,
123 MPQCDataFused::times_total_cputime,
124 MPQCDataFused::times_total_flops,
125 MPQCDataFused::times_gather_walltime,
126 MPQCDataFused::times_gather_cputime,
127 MPQCDataFused::times_gather_flops
[8cae4c]128> MPQCDataTimeVector_t;
[56df37]129
130#endif /* MPQCDATAMAP_HPP_ */
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