source: src/Fragmentation/Summation/Containers/VMGDataFused.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: 1.0 KB
Line 
1/*
2 * VMGDataFused.hpp
3 *
4 * Created on: Aug 8, 2012
5 * Author: heber
6 */
7
8#ifndef VMGDATAFUSED_HPP_
9#define VMGDATAFUSED_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17/** This namespace contains a key for each data member in MPQCData.
18 *
19 * We need these keys as enumeration of the data members to allow
20 * generic algorithms to work on it.
21 *
22 * \note forward declarations are not enough as we need the true (but empty)
23 * instance when going throughb the list with boost::mpl::for_each.
24 */
25struct VMGDataFused {
26 // keys for sampled_potential
27 struct sampled_potential {};
28 struct both_sampled_potential {};
29 struct nuclei_long {};
30 struct electron_long {};
31 // keys for forces
32 struct forces {};
33
34 // keys for longrange
35 struct electron_longrange {};
36 struct electron_shortrange {};
37 struct nuclei_longrange {};
38 struct nuclei_shortrange {};
39 struct mixed_longrange {};
40 struct mixed_shortrange {};
41 struct total_longrange {};
42 struct total_shortrange {};
43
44};
45
46
47
48#endif /* VMGDATAFUSED_HPP_ */
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