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"
#include "CutoffGroupStamp.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 newRigidBody( event* the_event );
  int rigidBodyAssign( event* the_event );
  int rigidBodyMembers( event* the_event );
  int rigidBodyEnd( event* the_event );

  int newCutoffGroup( event* the_event );
  int cutoffGroupAssign( event* the_event );
  int cutoffGroupMembers( event* the_event );
  int cutoffGroupEnd( event* the_event );

  int newBond( event* the_event );
  int bondAssign( event* the_event );
  int bondMembers( event* the_event );
  int bondConstraint( event* the_event );
  int bondEnd( event* the_event );
  
  int newBend( event* the_event );
  int bendAssign( event* the_event );
  int bendMembers( event* the_event );
  int bendConstraint( event* the_event );
  int bendEnd( event* the_event );

  int newTorsion( event* the_event );
  int torsionAssign( event* the_event );
  int torsionMembers( 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;
  CutoffGroupStamp* current_cutoffgroup;

};

#endif
Revision:	1153
Committed:	Tue May 11 04:21:52 2004 UTC (21 years, 5 months ago) by gezelter
File size:	2666 byte(s)
Log Message:	BASS changes for adding CutoffGroups to molecules. Also restructured the plethora of cutoff radii into one cutoffRadius and one switchingRadius. Also removed the useMolecularCutoffs keyword
#	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	#include "CutoffGroupStamp.hpp"
15
16	class LinkedMolStamp{
17
18	public:
19	LinkedMolStamp(){ mol_stamp = NULL; next = NULL; prev = NULL; }
20	~LinkedMolStamp();
21
22	MoleculeStamp* match( char* id );
23	LinkedMolStamp* extract( char* id );
24	void setStamp( MoleculeStamp* the_stamp ){ mol_stamp = the_stamp; }
25	MoleculeStamp* getStamp(){ return mol_stamp; }
26	void add( LinkedMolStamp* newbie );
27	void setPrev( LinkedMolStamp* thePrev ){ prev = thePrev; }
28	void setNext( LinkedMolStamp* theNext ){ next = theNext; }
29	LinkedMolStamp* getNext() { return next; }
30
31	private:
32	MoleculeStamp* mol_stamp;
33	LinkedMolStamp* next;
34	LinkedMolStamp* prev;
35	};
36
37	class MakeStamps{
38
39	public:
40	MakeStamps();
41	~MakeStamps();
42
43	int newMolecule( event* the_event );
44	int moleculeAssign( event* the_event );
45	int moleculeEnd( event* the_event );
46
47	int newAtom( 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 rigidBodyAssign( event* the_event );
55	int rigidBodyMembers( event* the_event );
56	int rigidBodyEnd( event* the_event );
57
58	int newCutoffGroup( event* the_event );
59	int cutoffGroupAssign( event* the_event );
60	int cutoffGroupMembers( event* the_event );
61	int cutoffGroupEnd( event* the_event );
62
63	int newBond( event* the_event );
64	int bondAssign( event* the_event );
65	int bondMembers( event* the_event );
66	int bondConstraint( event* the_event );
67	int bondEnd( event* the_event );
68
69	int newBend( event* the_event );
70	int bendAssign( event* the_event );
71	int bendMembers( event* the_event );
72	int bendConstraint( event* the_event );
73	int bendEnd( event* the_event );
74
75	int newTorsion( event* the_event );
76	int torsionAssign( event* the_event );
77	int torsionMembers( event* the_event );
78	int torsionConstraint( event* the_event );
79	int torsionEnd( event* the_event );
80
81	LinkedMolStamp* extractMolStamp( char* the_id );
82
83	private:
84
85	int hash_size;
86	int hash_shift;
87	int hash( char* text );
88	LinkedMolStamp** my_mols;
89	void addMolStamp( MoleculeStamp* the_stamp );
90
91	MoleculeStamp* current_mol;
92	AtomStamp* current_atom;
93	BondStamp* current_bond;
94	BendStamp* current_bend;
95	TorsionStamp* current_torsion;
96	RigidBodyStamp* current_rigidbody;
97	CutoffGroupStamp* current_cutoffgroup;
98
99	};
100
101	#endif