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 );
  LinkedMolStamp* LinkedMolStamp::extract( 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; }
  void setNext( LinkedMolStamp* theNext ){ next = theNext; }
  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 );

  LinkedMolStamp* extractMolStamp( 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:	197
Committed:	Fri Dec 6 21:20:39 2002 UTC (22 years, 5 months ago) by mmeineke
File size:	2241 byte(s)
Log Message:	added the extraction routines so that the moleculeStamps corresponding to the actual components used in the simulation are now persistent throughout, and accessable through the SimInfo object.
#	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	LinkedMolStamp* LinkedMolStamp::extract( char* id );
22	void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
23	MoleculeStamp* getStamp(){ return mol_stamp; }
24	void add( LinkedMolStamp* newbie );
25	void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
26	void setNext( LinkedMolStamp* theNext ){ next = theNext; }
27	LinkedMolStamp* getNext() { return next; }
28
29	private:
30	MoleculeStamp* mol_stamp;
31	LinkedMolStamp* next;
32	LinkedMolStamp* prev;
33	};
34
35	class MakeStamps{
36
37	public:
38	MakeStamps();
39	~MakeStamps();
40
41	int newMolecule( event* the_event );
42	int moleculeAssign( event* the_event );
43	int moleculeEnd( event* the_event );
44
45	int newAtom( event* the_event );
46	int atomPosition( event* the_event );
47	int atomOrientation( event* the_event );
48	int atomAssign( event* the_event );
49	int atomEnd( event* the_event );
50
51	int newBond( event* the_event );
52	int bondAssign( event* the_event );
53	int bondMember( event* the_event );
54	int bondConstraint( event* the_event );
55	int bondEnd( event* the_event );
56
57	int newBend( event* the_event );
58	int bendAssign( event* the_event );
59	int bendMember( event* the_event );
60	int bendConstraint( event* the_event );
61	int bendEnd( event* the_event );
62
63	int newTorsion( event* the_event );
64	int torsionAssign( event* the_event );
65	int torsionMember( event* the_event );
66	int torsionConstraint( event* the_event );
67	int torsionEnd( event* the_event );
68
69	LinkedMolStamp* extractMolStamp( char* the_id );
70
71	private:
72
73	static const int hash_size = 51;
74	static const int hash_shift = 4;
75	int hash( char* text );
76	LinkedMolStamp** my_mols;
77	void addMolStamp( MoleculeStamp* the_stamp );
78
79	MoleculeStamp* current_mol;
80	AtomStamp* current_atom;
81	BondStamp* current_bond;
82	BendStamp* current_bend;
83	TorsionStamp* current_torsion;
84
85
86
87
88
89	};
90
91
92
93
94	#endif