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#ifndef __MAKESTAMPS_H__ |
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#define __MAKESTAMPS_H__ |
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#include <cstdlib> |
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#include <cstring> |
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#include "BASS_interface.h" |
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#include "MoleculeStamp.hpp" |
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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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class LinkedMolStamp{ |
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public: |
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LinkedMolStamp(){ mol_stamp = NULL; next = NULL; prev = NULL; } |
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~LinkedMolStamp(); |
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MoleculeStamp* match( char* id ); |
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LinkedMolStamp* extract( char* id ); |
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void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; } |
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MoleculeStamp* getStamp(){ return mol_stamp; } |
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void add( LinkedMolStamp* newbie ); |
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void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; } |
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void setNext( LinkedMolStamp* theNext ){ next = theNext; } |
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LinkedMolStamp* getNext() { return next; } |
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private: |
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MoleculeStamp* mol_stamp; |
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LinkedMolStamp* next; |
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LinkedMolStamp* prev; |
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}; |
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class MakeStamps{ |
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public: |
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MakeStamps(); |
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~MakeStamps(); |
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int newMolecule( event* the_event ); |
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int moleculeAssign( event* the_event ); |
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int moleculeEnd( event* the_event ); |
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int newAtom( event* the_event ); |
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int atomPosition( event* the_event ); |
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int atomOrientation( event* the_event ); |
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int atomAssign( event* the_event ); |
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int atomEnd( event* the_event ); |
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int newBond( event* the_event ); |
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int bondAssign( event* the_event ); |
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int bondMember( event* the_event ); |
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int bondConstraint( event* the_event ); |
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int bondEnd( event* the_event ); |
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int newBend( event* the_event ); |
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int bendAssign( event* the_event ); |
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int bendMember( event* the_event ); |
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int bendConstraint( event* the_event ); |
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int bendEnd( event* the_event ); |
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int newTorsion( event* the_event ); |
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int torsionAssign( event* the_event ); |
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int torsionMember( event* the_event ); |
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int torsionConstraint( event* the_event ); |
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int torsionEnd( event* the_event ); |
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LinkedMolStamp* extractMolStamp( char* the_id ); |
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private: |
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static const int hash_size = 51; |
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static const int hash_shift = 4; |
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int hash( char* text ); |
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LinkedMolStamp** my_mols; |
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void addMolStamp( MoleculeStamp* the_stamp ); |
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MoleculeStamp* current_mol; |
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AtomStamp* current_atom; |
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BondStamp* current_bond; |
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BendStamp* current_bend; |
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TorsionStamp* current_torsion; |
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}; |
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#endif |
