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'.
#	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			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