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, 6 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.
#	Content
1	#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	LinkedMolStamp(){ mol_stamp = NULL; next = NULL; prev = NULL; }
18	~LinkedMolStamp();
19
20	MoleculeStamp* match( char* id );
21	void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
22	MoleculeStamp* getStamp(){ return mol_stamp; }
23	void add( LinkedMolStamp* newbie );
24	void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
25	LinkedMolStamp* getNext() { return next; }
26
27	private:
28	MoleculeStamp* mol_stamp;
29	LinkedMolStamp* next;
30	LinkedMolStamp* prev;
31	};
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