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 (20 years, 2 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
#	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	gezelter	1153	#include "CutoffGroupStamp.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	998	int rigidBodyMembers( event* the_event );
56	gezelter	957	int rigidBodyEnd( event* the_event );
57
58	gezelter	1153	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	mmeineke	377	int newBond( event* the_event );
64			int bondAssign( event* the_event );
65	gezelter	988	int bondMembers( event* the_event );
66	mmeineke	377	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	gezelter	988	int bendMembers( event* the_event );
72	mmeineke	377	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	gezelter	988	int torsionMembers( event* the_event );
78	mmeineke	377	int torsionConstraint( event* the_event );
79			int torsionEnd( event* the_event );
80
81			LinkedMolStamp* extractMolStamp( char* the_id );
82
83			private:
84
85	gezelter	747	int hash_size;
86			int hash_shift;
87	mmeineke	377	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	gezelter	957	RigidBodyStamp* current_rigidbody;
97	gezelter	1153	CutoffGroupStamp* current_cutoffgroup;
98	mmeineke	377
99			};
100
101			#endif