Add_FitFragmentPartialChargesAction
        Fix_ChargeSampling_PBC
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ParseParticles_split_forward_backward_Actions
      
      
      
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| [8387e0] | 1 | /*
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 | 2 |  * FragmentEdge.hpp
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 | 3 |  *
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 | 4 |  *  Created on: Sep 24, 2012
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 | 5 |  *      Author: heber
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 | 6 |  */
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 | 7 | 
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 | 8 | #ifndef FRAGMENTEDGE_HPP_
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 | 9 | #define FRAGMENTEDGE_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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| [67db80] | 16 | #include <boost/serialization/export.hpp>
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 | 17 | #include <boost/serialization/utility.hpp>
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 | 18 | 
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| [8387e0] | 19 | #include <iosfwd>
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 | 20 | #include <utility>
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 | 21 | 
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 | 22 | class FragmentEdge
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 | 23 | {
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 | 24 |   //!> grant output operator access to internals
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 | 25 |   friend std::ostream& operator<<(std::ostream &out, const FragmentEdge &node);
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 | 26 | public:
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 | 27 |   typedef std::pair<size_t, size_t> AtomicNumberPair_t;
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 | 28 | 
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 | 29 |   FragmentEdge();
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 | 30 |   FragmentEdge(const AtomicNumberPair_t &_pair);
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 | 31 |   FragmentEdge(const size_t _left, const size_t _right);
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 | 32 |   ~FragmentEdge()
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 | 33 |   {}
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 | 34 | 
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 | 35 |   FragmentEdge& operator=(const FragmentEdge &edge);
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 | 36 | 
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 | 37 |   bool operator<(const FragmentEdge &edge) const;
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 | 38 |   bool operator>(const FragmentEdge &edge) const;
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 | 39 |   bool operator==(const FragmentEdge &edge) const;
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 | 40 |   bool operator!=(const FragmentEdge &edge) const {
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 | 41 |     return (!(*this == edge));
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 | 42 |   }
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 | 43 | 
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 | 44 | private:
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 | 45 |   //!> stores the atomic number of either FragmentNode making up the edge
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 | 46 |   const AtomicNumberPair_t AtomicNumberPair;
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| [67db80] | 47 | 
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 | 48 | private:
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 | 49 |   friend class boost::serialization::access;
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 | 50 |   // serialization
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 | 51 |   template <typename Archive>
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 | 52 |   void serialize(Archive& ar, const unsigned int version)
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 | 53 |   {
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 | 54 |     ar & const_cast<AtomicNumberPair_t &>(AtomicNumberPair);
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 | 55 |   }
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| [8387e0] | 56 | };
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 | 57 | 
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| [67db80] | 58 | // we need to give this class a unique key for serialization
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 | 59 | BOOST_CLASS_EXPORT_KEY(FragmentEdge)
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 | 60 | 
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| [8387e0] | 61 | std::ostream& operator<<(std::ostream &out, const FragmentEdge &node);
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 | 62 | 
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 | 63 | #endif /* FRAGMENTEDGE_HPP_ */
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