| 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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| 24 | #include "Fragmentation/Summation/SetValues/FragmentForces.hpp"
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| 25 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
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| 26 |
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| 27 | /** This struct contains all returned data from an VMGJob
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| 28 | *
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| 29 | */
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| 30 | struct VMGData
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| 31 | {
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| 32 | /** Constructor for class VMGData.
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| 33 | *
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| 34 | * \param _props properties of sampled potential
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| 35 | */
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| 36 | VMGData(const SamplingGridProperties &_props);
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| 37 |
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| 38 | /** Default constructor for class VMGData.
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| 39 | *
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| 40 | */
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| 41 | VMGData();
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| 42 |
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| 43 | //!> sampled potential on the grid as output
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| 44 | SamplingGrid sampled_potential;
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| 45 | //!> sampled potential on the grid as output
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| 46 | SamplingGrid both_sampled_potential;
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| 47 | //!> nuclei long-range contribution to energy
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| 48 | double nuclei_long;
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| 49 | //!> electron long-range contribution to energy
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| 50 | double electron_long;
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| 51 | //!> force vectors of all nuclei
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| 52 | FragmentForces forces;
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| 53 |
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| 54 | //!> internal value to check when we should sum forces and when not
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| 55 | bool hasForces;
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| 56 |
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| 57 | //!> relative residual
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| 58 | double relative_residual;
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| 59 | //!> absolute residual
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| 60 | double residual;
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| 61 | //!> desired precision
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| 62 | double precision;
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| 63 |
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| 64 | private:
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| 65 | friend class boost::serialization::access;
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| 66 | // serialization
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| 67 | template <typename Archive>
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| 68 | void serialize(Archive& ar, const unsigned int version)
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| 69 | {
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| 70 | ar & sampled_potential;
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| 71 | if (version > 1)
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| 72 | ar & both_sampled_potential;
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| 73 | if (version > 0)
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| 74 | ar & nuclei_long;
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| 75 | ar & electron_long;
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| 76 | if (version > 2) {
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| 77 | ar & forces;
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| 78 | hasForces = true;
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| 79 | } else
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| 80 | hasForces = false;
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| 81 | if (version > 3) {
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| 82 | ar & relative_residual;
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| 83 | ar & residual;
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| 84 | ar & precision;
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| 85 | }
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| 86 | }
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| 87 | };
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| 88 |
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| 89 | BOOST_CLASS_VERSION(VMGData, 4)
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| 90 |
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| 91 | std::ostream & operator<<(std::ostream &ost, const VMGData &data);
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| 92 |
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| 93 |
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| 94 | #endif /* VMGDATA_HPP_ */
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