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; }
  ~LinkedMolStamp();
  
  MoleculeStamp* match( char* id );
  void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
  MoleculeStamp* getStamp(){ return mol_stamp; }
  void setNext( LinkedMolStamp* the_next ){ next = the_next; }
  LinkedMolStamp* getNext() { return next; }
  
private:
  MoleculeStamp* mol_stamp;
  LinkedMolStamp* next;
};

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:	115
Committed:	Mon Sep 23 15:13:11 2002 UTC (23 years, 1 month ago)
File size:	2047 byte(s)
Log Message:	This commit was manufactured by cvs2svn to create branch 'serial-branch'.
#	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; }
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 setNext( LinkedMolStamp* the_next ){ next = the_next; }
24	LinkedMolStamp* getNext() { return next; }
25
26	private:
27	MoleculeStamp* mol_stamp;
28	LinkedMolStamp* next;
29	};
30
31	class MakeStamps{
32
33	public:
34	MakeStamps();
35	~MakeStamps();
36
37	int newMolecule( event* the_event );
38	int moleculeAssign( event* the_event );
39	int moleculeEnd( event* the_event );
40
41	int newAtom( event* the_event );
42	int atomPosition( event* the_event );
43	int atomOrientation( event* the_event );
44	int atomAssign( event* the_event );
45	int atomEnd( event* the_event );
46
47	int newBond( event* the_event );
48	int bondAssign( event* the_event );
49	int bondMember( event* the_event );
50	int bondConstraint( event* the_event );
51	int bondEnd( event* the_event );
52
53	int newBend( event* the_event );
54	int bendAssign( event* the_event );
55	int bendMember( event* the_event );
56	int bendConstraint( event* the_event );
57	int bendEnd( event* the_event );
58
59	int newTorsion( event* the_event );
60	int torsionAssign( event* the_event );
61	int torsionMember( event* the_event );
62	int torsionConstraint( event* the_event );
63	int torsionEnd( event* the_event );
64
65	MoleculeStamp* getMolecule( char* the_id );
66
67	private:
68
69	static const int hash_size = 51;
70	static const int hash_shift = 4;
71	int hash( char* text );
72	LinkedMolStamp** my_mols;
73	void addMolStamp( MoleculeStamp* the_stamp );
74
75	MoleculeStamp* current_mol;
76	AtomStamp* current_atom;
77	BondStamp* current_bond;
78	BendStamp* current_bend;
79	TorsionStamp* current_torsion;
80
81
82
83
84
85	};
86
87
88
89
90	#endif