mdtools/headers/ForceFields.hpp

#ifndef __FORCEFIELDS_H__
#define __FORCEFIELDS_H__

#include <cstdio>
#include <cstdlib>

#include "Atom.hpp"
#include "SimInfo.hpp"

class bond_pair{
public:
  bond_pair(){}
  ~bond_pair(){}

  int a;
  int b;
};

class bend_set{
public:
  bend_set(){}
  ~bend_set(){}

  int a;
  int b;
  int c;
};

class torsion_set{
public:
  torsion_set(){}
  ~torsion_set(){}

  int a;
  int b;
  int c;
  int d;
};

// typedef struct{
//   int a, b;
// } bond_pair;

// typedef struct{
//   int a, b, c;
// } bend_set;

// typedef struct{
//   int a, b, c, d;
// } torsion_set;


class ForceFields{

public:
  ForceFields(){ frcFile = NULL; entry_plug = NULL; }
  virtual ~ForceFields(){}
  
  void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
  virtual void initializeAtoms( void ) = 0;
  virtual void initializeBonds( bond_pair* the_bonds ) = 0;
  virtual void initializeBends( bend_set* the_bends ) = 0;
  virtual void initializeTorsions( torsion_set* the_torsions ) = 0;

protected:
  
  FILE *frcFile;
  SimInfo* entry_plug;

};

class TraPPEFF : public ForceFields{

public:
  TraPPEFF();
  virtual ~TraPPEFF();
  
  void initializeAtoms( void );
  void initializeBonds( bond_pair* the_bonds );
  void initializeBends( bend_set* the_bends );
  void initializeTorsions( torsion_set* the_torsions );
};


class DipoleTestFF : public ForceFields{

public:
  DipoleTestFF();
  virtual ~DipoleTestFF();
  
  void initializeAtoms( void );
  void initializeBonds( bond_pair* the_bonds );
  void initializeBends( bend_set* the_bends );
  void initializeTorsions( torsion_set* the_torsions );
};

class TraPPE_ExFF : public ForceFields{

public:
  TraPPE_ExFF();
  virtual ~TraPPE_ExFF();
  
  void initializeAtoms( void );
  void initializeBonds( bond_pair* the_bonds );
  void initializeBends( bend_set* the_bends );
  void initializeTorsions( torsion_set* the_torsions );
};

#endif
Revision:	117
Committed:	Tue Sep 24 22:10:55 2002 UTC (21 years, 9 months ago) by mmeineke
File size:	1901 byte(s)
Log Message:	fixed allot of warnings, and adde the molecule
#	Content
1	#ifndef __FORCEFIELDS_H__
2	#define __FORCEFIELDS_H__
3
4	#include <cstdio>
5	#include <cstdlib>
6
7	#include "Atom.hpp"
8	#include "SimInfo.hpp"
9
10	class bond_pair{
11	public:
12	bond_pair(){}
13	~bond_pair(){}
14
15	int a;
16	int b;
17	};
18
19	class bend_set{
20	public:
21	bend_set(){}
22	~bend_set(){}
23
24	int a;
25	int b;
26	int c;
27	};
28
29	class torsion_set{
30	public:
31	torsion_set(){}
32	~torsion_set(){}
33
34	int a;
35	int b;
36	int c;
37	int d;
38	};
39
40	// typedef struct{
41	// int a, b;
42	// } bond_pair;
43
44	// typedef struct{
45	// int a, b, c;
46	// } bend_set;
47
48	// typedef struct{
49	// int a, b, c, d;
50	// } torsion_set;
51
52
53	class ForceFields{
54
55	public:
56	ForceFields(){ frcFile = NULL; entry_plug = NULL; }
57	virtual ~ForceFields(){}
58
59	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
60	virtual void initializeAtoms( void ) = 0;
61	virtual void initializeBonds( bond_pair* the_bonds ) = 0;
62	virtual void initializeBends( bend_set* the_bends ) = 0;
63	virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
64
65	protected:
66
67	FILE *frcFile;
68	SimInfo* entry_plug;
69
70	};
71
72	class TraPPEFF : public ForceFields{
73
74	public:
75	TraPPEFF();
76	virtual ~TraPPEFF();
77
78	void initializeAtoms( void );
79	void initializeBonds( bond_pair* the_bonds );
80	void initializeBends( bend_set* the_bends );
81	void initializeTorsions( torsion_set* the_torsions );
82	};
83
84
85	class DipoleTestFF : public ForceFields{
86
87	public:
88	DipoleTestFF();
89	virtual ~DipoleTestFF();
90
91	void initializeAtoms( void );
92	void initializeBonds( bond_pair* the_bonds );
93	void initializeBends( bend_set* the_bends );
94	void initializeTorsions( torsion_set* the_torsions );
95	};
96
97	class TraPPE_ExFF : public ForceFields{
98
99	public:
100	TraPPE_ExFF();
101	virtual ~TraPPE_ExFF();
102
103	void initializeAtoms( void );
104	void initializeBonds( bond_pair* the_bonds );
105	void initializeBends( bend_set* the_bends );
106	void initializeTorsions( torsion_set* the_torsions );
107	};
108
109	#endif