mdtools/headers/MakeStamps.hpp

#ifndef __MAKESTAMPS_H__
#define __MAKESTAMPS_H__

#include <cstdlib>
#include <cstring>

#include "BASS_interface.h"
#include "MoleculeStamp.hpp"
#include "AtomStamp.hpp"
#include "BondStamp.hpp"
#include "BendStamp.hpp"
#include "TorsionStamp.hpp"

class LinkedMolStamp{

public:
  LinkedMolStamp(){ mol_stamp = NULL; next = NULL; prev = NULL; }
  ~LinkedMolStamp();
  
  MoleculeStamp* match( char* id );
  void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
  MoleculeStamp* getStamp(){ return mol_stamp; }
  void add( LinkedMolStamp* newbie );
  void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
  LinkedMolStamp* getNext() { return next; }
  
private:
  MoleculeStamp* mol_stamp;
  LinkedMolStamp* next;
  LinkedMolStamp* prev;
};

class MakeStamps{

public:
  MakeStamps();
  ~MakeStamps();

  int newMolecule( event* the_event );
  int moleculeAssign( event* the_event );
  int moleculeEnd( event* the_event );

  int newAtom( event* the_event );
  int atomPosition( event* the_event );
  int atomOrientation( event* the_event );
  int atomAssign( event* the_event );
  int atomEnd( event* the_event );

  int newBond( event* the_event );
  int bondAssign( event* the_event );
  int bondMember( event* the_event );
  int bondConstraint( event* the_event );
  int bondEnd( event* the_event );
  
  int newBend( event* the_event );
  int bendAssign( event* the_event );
  int bendMember( event* the_event );
  int bendConstraint( event* the_event );
  int bendEnd( event* the_event );

  int newTorsion( event* the_event );
  int torsionAssign( event* the_event );
  int torsionMember( event* the_event );
  int torsionConstraint( event* the_event );
  int torsionEnd( event* the_event );

  MoleculeStamp* getMolecule( char* the_id );

private:

  static const int hash_size = 51;
  static const int hash_shift = 4;
  int hash( char* text );
  LinkedMolStamp** my_mols;
  void addMolStamp( MoleculeStamp* the_stamp );

  MoleculeStamp* current_mol;
  AtomStamp* current_atom;
  BondStamp* current_bond;
  BendStamp* current_bend;
  TorsionStamp* current_torsion;

  
};


#endif
Revision:	196
Committed:	Thu Dec 5 21:37:51 2002 UTC (21 years, 7 months ago) by chuckv
File size:	2120 byte(s)
Log Message:	Working on the clean removal of key Molecule stamps from the Hash table. stamps will be moved into a persitient linked list.
#	User	Rev	Content
1	mmeineke	10	#ifndef __MAKESTAMPS_H__
2			#define __MAKESTAMPS_H__
3
4			#include <cstdlib>
5			#include <cstring>
6
7			#include "BASS_interface.h"
8			#include "MoleculeStamp.hpp"
9			#include "AtomStamp.hpp"
10			#include "BondStamp.hpp"
11			#include "BendStamp.hpp"
12			#include "TorsionStamp.hpp"
13
14			class LinkedMolStamp{
15
16			public:
17	chuckv	196	LinkedMolStamp(){ mol_stamp = NULL; next = NULL; prev = NULL; }
18	mmeineke	10	~LinkedMolStamp();
19
20			MoleculeStamp* match( char* id );
21			void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
22			MoleculeStamp* getStamp(){ return mol_stamp; }
23	chuckv	196	void add( LinkedMolStamp* newbie );
24			void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
25	mmeineke	10	LinkedMolStamp* getNext() { return next; }
26
27			private:
28			MoleculeStamp* mol_stamp;
29			LinkedMolStamp* next;
30	chuckv	196	LinkedMolStamp* prev;
31	mmeineke	10	};
32
33			class MakeStamps{
34
35			public:
36			MakeStamps();
37			~MakeStamps();
38
39			int newMolecule( event* the_event );
40			int moleculeAssign( event* the_event );
41			int moleculeEnd( event* the_event );
42
43			int newAtom( event* the_event );
44			int atomPosition( event* the_event );
45			int atomOrientation( event* the_event );
46			int atomAssign( event* the_event );
47			int atomEnd( event* the_event );
48
49			int newBond( event* the_event );
50			int bondAssign( event* the_event );
51			int bondMember( event* the_event );
52			int bondConstraint( event* the_event );
53			int bondEnd( event* the_event );
54
55			int newBend( event* the_event );
56			int bendAssign( event* the_event );
57			int bendMember( event* the_event );
58			int bendConstraint( event* the_event );
59			int bendEnd( event* the_event );
60
61			int newTorsion( event* the_event );
62			int torsionAssign( event* the_event );
63			int torsionMember( event* the_event );
64			int torsionConstraint( event* the_event );
65			int torsionEnd( event* the_event );
66
67			MoleculeStamp* getMolecule( char* the_id );
68
69			private:
70
71			static const int hash_size = 51;
72			static const int hash_shift = 4;
73			int hash( char* text );
74			LinkedMolStamp** my_mols;
75			void addMolStamp( MoleculeStamp* the_stamp );
76
77			MoleculeStamp* current_mol;
78			AtomStamp* current_atom;
79			BondStamp* current_bond;
80			BendStamp* current_bend;
81			TorsionStamp* current_torsion;
82
83
84
85
86
87			};
88
89
90
91
92			#endif