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* 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:	213
Committed:	Mon Dec 16 21:42:11 2002 UTC (21 years, 7 months ago) by mmeineke
File size:	2225 byte(s)
Log Message:	finishing work on making DumpWriter parrallel
#	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	mmeineke	213	LinkedMolStamp* extract( char* id );
22	mmeineke	10	void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
23			MoleculeStamp* getStamp(){ return mol_stamp; }
24	chuckv	196	void add( LinkedMolStamp* newbie );
25			void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
26	mmeineke	197	void setNext( LinkedMolStamp* theNext ){ next = theNext; }
27	mmeineke	10	LinkedMolStamp* getNext() { return next; }
28
29			private:
30			MoleculeStamp* mol_stamp;
31			LinkedMolStamp* next;
32	chuckv	196	LinkedMolStamp* prev;
33	mmeineke	10	};
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	mmeineke	197	LinkedMolStamp* extractMolStamp( char* the_id );
70	mmeineke	10
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