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Last change
on this file since 0f7883 was 6d0fcaa, checked in by Frederik Heber <heber@…>, 16 years ago |
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Possibility to store all bonds to file added.
So far we only could store the adjacency (i.e. atom along with all bond partners per line) to file.
For plotting molecules with pgfplots (and maybe for other purposes too) we need to have single tupels of two per line.
Hence, the following additions were implemented:
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Property mode
set to
100644
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File size:
1.3 KB
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| 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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| 26 | #include "atom_particleinfo.hpp"
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| 27 |
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| 28 | /****************************************** forward declarations *****************************/
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| 29 |
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| 30 | class bond;
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| 31 |
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| 32 | /********************************************** declarations *******************************/
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| 33 |
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| 34 | class BondedParticle : public BondedParticleInfo, public virtual ParticleInfo, public virtual AtomInfo {
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| 35 | public:
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| 36 | BondedParticle();
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| 37 | virtual ~BondedParticle();
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| 38 |
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| 39 | bool RegisterBond(bond *Binder);
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| 40 | bool UnregisterBond(bond *Binder);
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| 41 | bool IsBondedTo(BondedParticle * const BondPartner);
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| 42 | void UnregisterAllBond();
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| 43 | int CountBonds() const;
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| 44 | int CorrectBondDegree();
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| 45 | void OutputBondOfAtom() const;
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| 46 | void OutputAdjacency(ofstream * const AdjacencyFile) const;
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| 47 | void OutputBonds(ofstream * const BondFile) const;
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| 48 | void OutputOrder(ofstream *file) const;
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| 49 |
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| 50 | private:
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| 51 |
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| 52 | };
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| 53 |
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| 54 |
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| 55 | #endif /* ATOM_BONDEDPARTICLE_HPP_ */
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