[d200ae] | 1 | /*
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| 2 | * FragmentForces.hpp
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| 3 | *
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| 4 | * Created on: Oct 23, 2014
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef FRAGMENTFORCES_HPP_
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| 9 | #define FRAGMENTFORCES_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include <vector>
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| 17 |
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| 18 | #include "boost/serialization/export.hpp"
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| 19 | #include "boost/serialization/vector.hpp"
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| 20 |
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| 21 | class FragmentForces : public std::vector< std::vector<double> >
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| 22 | {
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| 23 | //!> let ostream access private parts
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| 24 | friend std::ostream & operator<<(std::ostream &ost, const FragmentForces &forces);
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| 25 |
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| 26 | public:
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| 27 | //!> typedef for a vector with three components
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| 28 | typedef std::vector<double> force_t;
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| 29 | //!> typedef for a vector containing the force per fragment atom
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| 30 | typedef std::vector<force_t> forces_t;
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| 31 |
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| 32 | /** Default constructor for FragmentForces.
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| 33 | *
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| 34 | */
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| 35 | FragmentForces() {}
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| 36 |
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| 37 | /** Equality operator.
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| 38 | *
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| 39 | * @param other other instance to check against
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| 40 | * @return true - both are equal, false - some FragmentForces differ
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| 41 | */
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| 42 | bool operator==(const FragmentForces& other) const;
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| 43 |
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| 44 | bool operator!=(const FragmentForces& other) const
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| 45 | {
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| 46 | return (!(*this == other));
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| 47 | }
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| 48 |
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[291ad9] | 49 | void operator+=(const FragmentForces& other);
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| 50 |
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[d200ae] | 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 & boost::serialization::base_object<forces_t>(*this);
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| 58 | }
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| 59 | };
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| 60 |
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| 61 | /** Function to print eigenvalues to ostream.
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| 62 | *
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| 63 | * @param ost output stream
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| 64 | * @param eigenvalues set of eigenvalues to print
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| 65 | * @return ref to given ostream for concatenation
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| 66 | */
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| 67 | std::ostream & operator<<(std::ostream &ost, const FragmentForces &forces);
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| 68 |
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| 69 | // we need to give this class a unique key for serialization
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| 70 | // its is only serialized through its base class FragmentJob
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| 71 | BOOST_CLASS_EXPORT_KEY(FragmentForces)
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| 72 |
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| 73 | #endif /* FRAGMENTFORCES_HPP_ */
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