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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 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; // .. . . . .. . oreineted atoms . . . |
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int nTorsions; // .. . . .. . . torsions . . .. . . |
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int nOriented; // .. . . . .. . oriented atoms . . . |
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< |
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Atom** myAtoms; // the array of 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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int getEndAtom( void ) { return endAtom; } |
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int getStampID( void ) { return stampID; } |
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void setNMembers( int info ) { nMembers = info; } |
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void setStartAtom( int info ) { startAtom = info; } |
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void setEndAtom( int info ) { endAtom = info; } |
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void setStampID( int info ) { stampID = info; } |
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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; // .. . . . .. . oreineted atoms . . . |
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< |
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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 |
