source: src/Fragmentation/Summation/Containers/VMGDataFused.hpp@ 3532b7

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Last change on this file since 3532b7 was e355b31, checked in by Frederik Heber <heber@…>, 12 years ago

Added both_sampled_potential to VMGData, analogous to nuclei_longrange.

  • AnalyseFragmentationResultsAction sets both both_sampled_potential and nuclei_longrange from second set of longrange calculations.
  • we require the combined potential for fitting partial nuclei charges
  • fixed typo in testsuite-fragmentation-analyse-fragment-results.at
  • Property mode set to 100644
File size: 1012 bytes
RevLine 
[358ddb]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 */
25namespace VMGDataFused {
26 // keys for sampled_potential
27 struct sampled_potential {};
[e355b31]28 struct both_sampled_potential {};
[e2925fd]29 struct nuclei_long {};
30 struct electron_long {};
[a2295a]31
32 // keys for longrange
33
[67fec1]34 struct electron_longrange {};
35 struct electron_shortrange {};
36 struct nuclei_longrange {};
37 struct nuclei_shortrange {};
[e2925fd]38 struct mixed_longrange {};
39 struct mixed_shortrange {};
[67fec1]40 struct total_longrange {};
41 struct total_shortrange {};
[358ddb]42}
43
44
45
46#endif /* VMGDATAFUSED_HPP_ */
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