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Last change
on this file since 019b96 was e355b31, checked in by Frederik Heber <heber@…>, 12 years ago |
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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
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Property mode
set to
100644
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File size:
1012 bytes
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| 1 | /*
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| 2 | * VMGDataFused.hpp
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| 3 | *
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| 4 | * Created on: Aug 8, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef VMGDATAFUSED_HPP_
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| 9 | #define VMGDATAFUSED_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | /** This namespace contains a key for each data member in MPQCData.
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| 18 | *
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| 19 | * We need these keys as enumeration of the data members to allow
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| 20 | * generic algorithms to work on it.
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| 21 | *
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| 22 | * \note forward declarations are not enough as we need the true (but empty)
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| 23 | * instance when going throughb the list with boost::mpl::for_each.
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| 24 | */
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| 25 | namespace VMGDataFused {
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| 26 | // keys for sampled_potential
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| 27 | struct sampled_potential {};
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| 28 | struct both_sampled_potential {};
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| 29 | struct nuclei_long {};
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| 30 | struct electron_long {};
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| 31 |
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| 32 | // keys for longrange
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| 33 |
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| 34 | struct electron_longrange {};
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| 35 | struct electron_shortrange {};
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| 36 | struct nuclei_longrange {};
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| 37 | struct nuclei_shortrange {};
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| 38 | struct mixed_longrange {};
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| 39 | struct mixed_shortrange {};
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| 40 | struct total_longrange {};
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| 41 | struct total_shortrange {};
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| 42 | }
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| 43 |
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| 44 |
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| 45 |
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| 46 | #endif /* VMGDATAFUSED_HPP_ */
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