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#ifndef __MOLECULESTAMP_H__ |
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#define __MOLECULESTAMP_H__ |
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|
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#include "AtomStamp.hpp" |
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#include "BondStamp.hpp" |
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#include "BendStamp.hpp" |
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#include "TorsionStamp.hpp" |
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#include "LinkedAssign.hpp" |
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|
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class MoleculeStamp{ |
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|
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public: |
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MoleculeStamp(); |
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~MoleculeStamp(); |
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|
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char* assignString( char* lhs, char* rhs ); |
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char* assignDouble( char* lhs, double rhs ); |
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char* assignInt( char* lhs, int rhs ); |
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char* checkMe( void ); |
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|
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char* addAtom( AtomStamp* the_atom, int atomIndex ); |
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char* addBond( BondStamp* the_bond, int bondIndex ); |
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char* addBend( BendStamp* the_bend, int bendIndex ); |
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char* addTorsion( TorsionStamp* the_torsion, int torsionIndex ); |
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|
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char* getID( void ) { return name; } |
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int getNAtoms( void ) { return n_atoms; } |
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int getNBonds( void ) { return n_bonds; } |
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int getNBends( void ) { return n_bends; } |
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int getNTorsions( void ) { return n_torsions; } |
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|
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AtomStamp* getAtom( int index ) { return atoms[index]; } |
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BondStamp* getBond( int index ) { return bonds[index]; } |
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BendStamp* getBend( int index ) { return bends[index]; } |
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TorsionStamp* getTorsion( int index ) { return torsions[index]; } |
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|
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int haveExtras( void ) { return have_extras; } |
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LinkedAssign* getUnhandled( void ) { return unhandled; } |
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|
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static char errMsg[500]; |
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private: |
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|
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|
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char name[100]; |
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int n_atoms; |
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int n_bonds; |
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int n_bends; |
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int n_torsions; |
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|
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int have_name, have_atoms, have_bonds, have_bends, have_torsions; |
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|
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AtomStamp** atoms; |
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BondStamp** bonds; |
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BendStamp** bends; |
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TorsionStamp** torsions; |
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|
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LinkedAssign* unhandled; // the unhandled assignments |
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short int have_extras; |
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}; |
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|
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#endif |
