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 (20 years, 5 months ago) by gezelter
File size:	2522 byte(s)
Log Message:	Fix broken atom assignment for rigid bodies
#	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	957	#include "RigidBodyStamp.hpp"
14	mmeineke	377
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	gezelter	981	int newAtomInMolecule( event* the_event );
47			int newAtomInRigidBody( 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 rigidBodyPosition( event* the_event );
55			int rigidBodyOrientation( event* the_event );
56			int rigidBodyAssign( event* the_event );
57			int rigidBodyEnd( event* the_event );
58
59	mmeineke	377	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	gezelter	747	int hash_size;
82			int hash_shift;
83	mmeineke	377	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	gezelter	957	RigidBodyStamp* current_rigidbody;
93	mmeineke	377
94			};
95
96
97
98
99			#endif