| [6b919f8] | 1 | /*
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| 2 | * atom_bondedparticle.hpp
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| 3 | *
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| 4 | * Created on: Oct 19, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOM_BONDEDPARTICLE_HPP_
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| 9 | #define ATOM_BONDEDPARTICLE_HPP_
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| 10 |
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| 11 |
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| 12 | using namespace std;
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| 13 |
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| 14 | /*********************************************** includes ***********************************/
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| 15 |
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| 16 | // include config.h
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| 17 | #ifdef HAVE_CONFIG_H
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| 18 | #include <config.h>
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| 19 | #endif
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| 20 |
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| 21 | #include <fstream>
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| 22 | #include <list>
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| 23 |
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| 24 | #include "atom_atominfo.hpp"
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| 25 | #include "atom_bondedparticleinfo.hpp"
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| [7d82a5] | 26 | #include "atom_observable.hpp"
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| [6b919f8] | 27 | #include "atom_particleinfo.hpp"
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| [7d82a5] | 28 | #include "atom_observable.hpp"
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| [6b919f8] | 29 |
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| 30 | /****************************************** forward declarations *****************************/
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| 31 |
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| 32 | class bond;
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| 33 |
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| 34 | /********************************************** declarations *******************************/
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| 35 |
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| [7d82a5] | 36 | class BondedParticle :
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| 37 | public BondedParticleInfo,
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| 38 | public virtual ParticleInfo,
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| 39 | public virtual AtomInfo,
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| 40 | public virtual AtomObservable
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| 41 | {
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| [6b919f8] | 42 | public:
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| 43 | BondedParticle();
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| 44 | virtual ~BondedParticle();
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| 45 |
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| [c6719d] | 46 | bond::ptr addBond(const unsigned int _step, BondedParticle* const Partner);
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| 47 | bond::ptr addBond(BondedParticle* const Partner);
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| 48 | bond::ptr getBondAtStep(const unsigned int _step, const BondedParticle* const Partner) const;
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| 49 | bond::ptr getBond(const BondedParticle* const Partner) const;
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| 50 | void removeBond(const unsigned int _step, BondedParticle* const Partner);
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| 51 | void removeBond(BondedParticle* const Partner);
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| [7d82a5] | 52 | void removeBond(bond::ptr &binder);
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| [5e2f80] | 53 | void removeAllBonds();
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| [cc9119] | 54 | void removeAllBonds(const unsigned int _step);
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| [f01769] | 55 | bool IsBondedTo(const unsigned int _step, const BondedParticle * const BondPartner) const;
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| [51d384a] | 56 | bool IsBondedTo(const BondedParticle * const BondPartner) const;
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| [583081] | 57 | void ClearBondsAtStep(const unsigned int _step);
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| [6b919f8] | 58 | int CountBonds() const;
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| [4b5cf8] | 59 | void OutputBondOfAtom(std::ostream &ost) const;
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| [1f1b23] | 60 | void OutputBonds(ofstream * const BondFile) const;
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| [b453f9] | 61 | void OutputOrder(ofstream *file) const;
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| [6b919f8] | 62 |
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| [d74077] | 63 | std::ostream & operator << (std::ostream &ost) const;
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| 64 |
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| [db7e6d] | 65 | protected:
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| [88c8ec] | 66 | bool RegisterBond(const unsigned int _step, bond::ptr const Binder);
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| [7d82a5] | 67 | bool UnregisterBond(const unsigned int _step, bond::ptr const Binder);
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| [db7e6d] | 68 |
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| [c6719d] | 69 | int ContainsBondAtStep(const bond::ptr Binder) const;
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| [6b919f8] | 70 |
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| [7d82a5] | 71 | private:
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| 72 | unsigned int findBondsStep(bond::ptr const Binder) const;
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| 73 | BondList::const_iterator findBondPartnerAtStep(
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| 74 | const unsigned int _step,
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| 75 | BondedParticle * const Partner) const;
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| [6b919f8] | 76 | };
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| 77 |
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| [d74077] | 78 | std::ostream & operator << (std::ostream &ost, const BondedParticle &a);
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| [6b919f8] | 79 |
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| 80 | #endif /* ATOM_BONDEDPARTICLE_HPP_ */
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