source: src/Jobs/MPQCDataMap.hpp@ 56df37

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Last change on this file since 56df37 was 56df37, checked in by Frederik Heber <heber@…>, 13 years ago

Added general-purpose Summator that is basis for OrthogonalSummation on an arbitrary struct of types.

  • Eventually, we need to sum up each variable in struct MPQCData. For this we need to place the initialisation and executing of OrthogonalSummation into a list and we need to enumerate the types in MPQCData in a unique fashion, i.e. to associate the name of the member variable and its type with a specific unique key. This is achieved via boost::fusion.
  • this is exemplarily used for energy.total.
  • later we add boost::fusion for_each to let the summation automatically go through each type by its own.
  • note that summing up a single IndexSet's must be specially treated as the single set corresponds to the full set also.
  • Property mode set to 100644
File size: 911 bytes
Line 
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>
17
18#include "Jobs/MPQCDataFused.hpp"
19
20/** This boost::fusion map defines key-value or rather key-type pairs with
21 * which we associate data members in MPQCData and their type.
22 *
23 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
24 * to know vector<double> is forces or energy_eigenvalues.
25 *
26 */
27typedef boost::fusion::map<
28 boost::fusion::pair<MPQCDataFused::energy_total, double>
29 , boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Histogram >
30 , boost::fusion::pair<MPQCDataFused::forces, std::vector< std::vector<double> > >
31 , boost::fusion::pair<MPQCDataFused::times_walltime, double> >
32MPQCDataMap_t;
33
34#endif /* MPQCDATAMAP_HPP_ */
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