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; }
  ~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();
  ~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();
  ~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();
  ~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:	115
Committed:	Mon Sep 23 15:13:11 2002 UTC (23 years, 1 month ago)
File size:	1869 byte(s)
Log Message:	This commit was manufactured by cvs2svn to create branch 'serial-branch'.
#	User	Rev	Content
1	mmeineke	10	#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			~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			~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			~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			~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