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 "MemberStamp.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 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 rigidBodyMember( event* the_event );
  int rigidBodyEnd( 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 );

  int newMember( event* the_event );
  int memberAssign( event* the_event );
  int memberEnd( 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;
  MemberStamp* current_member;

};


#endif
Revision:	988
Committed:	Tue Jan 27 19:37:48 2004 UTC (20 years, 5 months ago) by gezelter
File size:	2592 byte(s)
Log Message:	More BASS changes to do new rigidBody scheme
#	User	Rev	Content
1	mmeineke	377	#ifndef __MAKESTAMPS_H__
2			#define __MAKESTAMPS_H__
3
4	gezelter	828	#include <stdlib.h>
5			#include <string.h>
6	mmeineke	377
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	gezelter	988	#include "MemberStamp.hpp"
14	gezelter	957	#include "RigidBodyStamp.hpp"
15	mmeineke	377
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	gezelter	988	int newAtom( event* the_event );
48	mmeineke	377	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	gezelter	957	int newRigidBody( event* the_event );
54			int rigidBodyAssign( event* the_event );
55	gezelter	988	int rigidBodyMember( event* the_event );
56	gezelter	957	int rigidBodyEnd( event* the_event );
57
58	mmeineke	377	int newBond( event* the_event );
59			int bondAssign( event* the_event );
60	gezelter	988	int bondMembers( event* the_event );
61	mmeineke	377	int bondConstraint( event* the_event );
62			int bondEnd( event* the_event );
63
64			int newBend( event* the_event );
65			int bendAssign( event* the_event );
66	gezelter	988	int bendMembers( event* the_event );
67	mmeineke	377	int bendConstraint( event* the_event );
68			int bendEnd( event* the_event );
69
70			int newTorsion( event* the_event );
71			int torsionAssign( event* the_event );
72	gezelter	988	int torsionMembers( event* the_event );
73	mmeineke	377	int torsionConstraint( event* the_event );
74			int torsionEnd( event* the_event );
75
76	gezelter	988	int newMember( event* the_event );
77			int memberAssign( event* the_event );
78			int memberEnd( event* the_event );
79
80	mmeineke	377	LinkedMolStamp* extractMolStamp( char* the_id );
81
82			private:
83
84	gezelter	747	int hash_size;
85			int hash_shift;
86	mmeineke	377	int hash( char* text );
87			LinkedMolStamp** my_mols;
88			void addMolStamp( MoleculeStamp* the_stamp );
89
90			MoleculeStamp* current_mol;
91			AtomStamp* current_atom;
92			BondStamp* current_bond;
93			BendStamp* current_bend;
94			TorsionStamp* current_torsion;
95	gezelter	957	RigidBodyStamp* current_rigidbody;
96	gezelter	988	MemberStamp* current_member;
97	mmeineke	377
98			};
99
100
101
102
103			#endif