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#ifndef _MOLECULE_H_ |
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#define _MOLECULE_H_ |
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#include "Atom.hpp" |
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#include "SRI.hpp" |
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class Molecule{ |
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public: |
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Molecule( int theNMembers, Atom **atomStart ); |
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~Molecule(); |
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int getNMembers( void ) { return nMembers; } |
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Atom* getMember( int index ) { return myAtoms[index]; } |
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void setBonds( int theNBonds, Bond** bondStart ); |
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int getNBonds( void ) { return nBonds; } |
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Bond* getBond( int index ) { return myBonds[index]; } |
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void setBends( int theNBends, Bend** bendStart ); |
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int getNBends( void ) { return nBends; } |
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Bend* getBend( int index ) { return myBends[index]; } |
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void setTorsions( int theNTorsions, Torsion** torsionStart ); |
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int getNTorsions( void ) { return nTorsions; } |
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Torsion* getTorsion( int index ) { return myTorsions[index]; } |
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private: |
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int nMembers; |
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Atom** myAtoms; |
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int nBonds; |
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Bond** myBonds; |
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int nBends; |
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Bend** myBends; |
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int nTorsions; |
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Torsion** myTorsions; |
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}; |
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#endif |
