source: src/Fragmentation/Summation/Containers/VMGData.hpp@ 7cf0eb

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Last change on this file since 7cf0eb was 94db13, checked in by Frederik Heber <heber@…>, 10 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: 1.7 KB
Line 
1/*
2 * VMGData.hpp
3 *
4 * Created on: Aug 6, 2012
5 * Author: heber
6 */
7
8#ifndef VMGDATA_HPP_
9#define VMGDATA_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17
18#include <boost/serialization/access.hpp>
19#include <boost/serialization/vector.hpp>
20
21#include <iosfwd>
22#include <vector>
23
24#include "Fragmentation/Summation/SetValues/FragmentForces.hpp"
25#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
26
27/** This struct contains all returned data from an VMGJob
28 *
29 */
30struct VMGData
31{
32 /** Constructor for class VMGData.
33 *
34 * \param _props properties of sampled potential
35 */
36 VMGData(const SamplingGridProperties &_props);
37
38 /** Default constructor for class VMGData.
39 *
40 */
41 VMGData();
42
43 //!> sampled potential on the grid as output
44 SamplingGrid sampled_potential;
45 //!> sampled potential on the grid as output
46 SamplingGrid both_sampled_potential;
47 //!> nuclei long-range contribution to energy
48 double nuclei_long;
49 //!> electron long-range contribution to energy
50 double electron_long;
51 //!> force vectors of all nuclei
52 FragmentForces forces;
53
54 //!> internal value to check when we should sum forces and when not
55 bool hasForces;
56
57private:
58 friend class boost::serialization::access;
59 // serialization
60 template <typename Archive>
61 void serialize(Archive& ar, const unsigned int version)
62 {
63 ar & sampled_potential;
64 if (version > 1)
65 ar & both_sampled_potential;
66 if (version > 0)
67 ar & nuclei_long;
68 ar & electron_long;
69 if (version > 2) {
70 ar & forces;
71 hasForces = true;
72 } else
73 hasForces = false;
74 }
75};
76
77BOOST_CLASS_VERSION(VMGData, 3)
78
79std::ostream & operator<<(std::ostream &ost, const VMGData &data);
80
81
82#endif /* VMGDATA_HPP_ */
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