OOPSE/libBASS/MakeStamps.hpp

#ifndef __MAKESTAMPS_H__
#define __MAKESTAMPS_H__

#include <stdlib.h>
#include <string.h>

#include "BASS_interface.h"
#include "MoleculeStamp.hpp"
#include "AtomStamp.hpp"
#include "BondStamp.hpp"
#include "BendStamp.hpp"
#include "TorsionStamp.hpp"
#include "RigidBodyStamp.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 newAtomInMolecule( event* the_event );
  int newAtomInRigidBody( event* the_event );
  int atomPosition( event* the_event );
  int atomOrientation( event* the_event );
  int atomAssign( event* the_event );
  int atomEnd( event* the_event );

  int newRigidBody( event* the_event );
  int rigidBodyPosition( event* the_event );
  int rigidBodyOrientation( event* the_event );
  int rigidBodyAssign( event* the_event );
  int rigidBodyEnd( 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:

  int hash_size;
  int hash_shift;
  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;
  RigidBodyStamp* current_rigidbody;

};


#endif
Revision:	981
Committed:	Mon Jan 26 18:52:42 2004 UTC (21 years, 6 months ago) by gezelter
File size:	2522 byte(s)
Log Message:	Fix broken atom assignment for rigid bodies
#	Content
1	#ifndef __MAKESTAMPS_H__
2	#define __MAKESTAMPS_H__
3
4	#include <stdlib.h>
5	#include <string.h>
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	#include "RigidBodyStamp.hpp"
14
15	class LinkedMolStamp{
16
17	public:
18	LinkedMolStamp(){ mol_stamp = NULL; next = NULL; prev = NULL; }
19	~LinkedMolStamp();
20
21	MoleculeStamp* match( char* id );
22	LinkedMolStamp* extract( char* id );
23	void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
24	MoleculeStamp* getStamp(){ return mol_stamp; }
25	void add( LinkedMolStamp* newbie );
26	void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
27	void setNext( LinkedMolStamp* theNext ){ next = theNext; }
28	LinkedMolStamp* getNext() { return next; }
29
30	private:
31	MoleculeStamp* mol_stamp;
32	LinkedMolStamp* next;
33	LinkedMolStamp* prev;
34	};
35
36	class MakeStamps{
37
38	public:
39	MakeStamps();
40	~MakeStamps();
41
42	int newMolecule( event* the_event );
43	int moleculeAssign( event* the_event );
44	int moleculeEnd( event* the_event );
45
46	int newAtomInMolecule( event* the_event );
47	int newAtomInRigidBody( event* the_event );
48	int atomPosition( event* the_event );
49	int atomOrientation( event* the_event );
50	int atomAssign( event* the_event );
51	int atomEnd( event* the_event );
52
53	int newRigidBody( event* the_event );
54	int rigidBodyPosition( event* the_event );
55	int rigidBodyOrientation( event* the_event );
56	int rigidBodyAssign( event* the_event );
57	int rigidBodyEnd( event* the_event );
58
59	int newBond( event* the_event );
60	int bondAssign( event* the_event );
61	int bondMember( event* the_event );
62	int bondConstraint( event* the_event );
63	int bondEnd( event* the_event );
64
65	int newBend( event* the_event );
66	int bendAssign( event* the_event );
67	int bendMember( event* the_event );
68	int bendConstraint( event* the_event );
69	int bendEnd( event* the_event );
70
71	int newTorsion( event* the_event );
72	int torsionAssign( event* the_event );
73	int torsionMember( event* the_event );
74	int torsionConstraint( event* the_event );
75	int torsionEnd( event* the_event );
76
77	LinkedMolStamp* extractMolStamp( char* the_id );
78
79	private:
80
81	int hash_size;
82	int hash_shift;
83	int hash( char* text );
84	LinkedMolStamp** my_mols;
85	void addMolStamp( MoleculeStamp* the_stamp );
86
87	MoleculeStamp* current_mol;
88	AtomStamp* current_atom;
89	BondStamp* current_bond;
90	BendStamp* current_bend;
91	TorsionStamp* current_torsion;
92	RigidBodyStamp* current_rigidbody;
93
94	};
95
96
97
98
99	#endif