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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:
1.4 KB
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| [2bc560] | 1 | /*
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| 2 | * VMGData.hpp
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| 3 | *
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| 4 | * Created on: Aug 6, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef VMGDATA_HPP_
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| 9 | #define VMGDATA_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 |
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| 18 | #include <boost/serialization/access.hpp>
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| 19 | #include <boost/serialization/vector.hpp>
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| 20 |
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| 21 | #include <iosfwd>
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| 22 | #include <vector>
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| 23 |
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| [fbf143] | 24 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
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| [2bc560] | 25 |
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| 26 | /** This struct contains all returned data from an VMGJob
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| 27 | *
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| 28 | */
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| 29 | struct VMGData
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| 30 | {
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| 31 | /** Constructor for class VMGData.
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| 32 | *
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| 33 | * \param _props properties of sampled potential
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| 34 | */
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| 35 | VMGData(const SamplingGridProperties &_props);
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| 36 |
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| 37 | /** Default constructor for class VMGData.
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| 38 | *
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| 39 | */
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| 40 | VMGData();
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| 41 |
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| 42 | //!> sampled potential on the grid as output
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| 43 | SamplingGrid sampled_potential;
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| [e355b31] | 44 | //!> sampled potential on the grid as output
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| 45 | SamplingGrid both_sampled_potential;
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| [e2925fd] | 46 | //!> nuclei long-range contribution to energy
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| 47 | double nuclei_long;
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| 48 | //!> electron long-range contribution to energy
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| 49 | double electron_long;
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| [2bc560] | 50 |
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| 51 | private:
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| 52 | friend class boost::serialization::access;
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| 53 | // serialization
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| 54 | template <typename Archive>
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| 55 | void serialize(Archive& ar, const unsigned int version)
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| 56 | {
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| 57 | ar & sampled_potential;
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| [e355b31] | 58 | if (version > 1)
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| 59 | ar & both_sampled_potential;
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| [e2925fd] | 60 | if (version > 0)
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| 61 | ar & nuclei_long;
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| 62 | ar & electron_long;
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| [2bc560] | 63 | }
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| 64 | };
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| 65 |
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| [e355b31] | 66 | BOOST_CLASS_VERSION(VMGData, 2)
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| [e2925fd] | 67 |
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| [2bc560] | 68 | std::ostream & operator<<(std::ostream &ost, const VMGData &data);
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| 69 |
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| 70 |
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| 71 | #endif /* VMGDATA_HPP_ */
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