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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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#include "MoleculeStamp.hpp" |
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#include "Exclude.hpp" |
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typedef struct{ |
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int stampID; // the ID in the BASS component stamp array |
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int nAtoms; // the number of atoms in the molecule |
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int nBonds; // ... .. .. . .bonds .. .. . . . . |
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int nBends; // . . . . .. . .bends . . . . .. . |
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int nTorsions; // .. . . .. . . torsions . . .. . . |
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int nOriented; // .. . . . .. . oriented atoms . . . |
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Atom** myAtoms; // the array of atoms |
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Exclude** myExcludes;// the array of Excluded pairs |
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Bond** myBonds; // arrays of all the short range interactions |
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Bend** myBends; |
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Torsion** myTorsions; |
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} molInit; |
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class Molecule{ |
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public: |
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Molecule( void ); |
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~Molecule( void ); |
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void initialize( molInit &theInit ); |
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int getNMembers( void ) { return nMembers; } |
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int getStartAtom( void ) { return startAtom; } |
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int getEndAtom( void ) { return endAtom; } |
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int getStampID( void ) { return stampID; } |
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void setStampID( int info ) { stampID = info; } |
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private: |
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int stampID; // the ID in the BASS component stamp array |
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int nAtoms; // the number of atoms in the molecule |
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int nBonds; // ... .. .. . .bonds .. .. . . . . |
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int nBends; // . . . . .. . .bends . . . . .. . |
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int nTorsions; // .. . . .. . . torsions . . .. . . |
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int nOriented; // .. . . . .. . oriented atoms . . . |
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int nMembers; |
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Atom** myAtoms; // the array of atoms |
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Bond** myBonds; // arrays of all the short range interactions |
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Bend** myBends; |
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Torsion** myTorsions; |
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int startAtom; |
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int endAtom; |
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}; |
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#endif |