mdtools/libmdCode/ForceFields.hpp

#ifndef __FORCEFIELDS_H__
#define __FORCEFIELDS_H__

#define MK_STR(s) # s
#define STR_DEFINE(t, s) t = MK_STR(s)


#include <cstdio>
#include <cstdlib>

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

#ifdef IS_MPI
#include "mpiForceField.h"
#endif

#include "fForceField.h"
#include <fortranWrapDefines.hpp>

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

  int a;
  int b;
};

class bend_set{
public:
  bend_set(){ isGhost = 0; }
  ~bend_set(){}

  int ghost;
  int isGhost;

  int a;
  int b;
  int c;
};

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

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


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;
  virtual void doForces( int calcPot );

  void setFortranForceLoop( void (*fsub) doForceLoopList ){
    fortranForceLoop = fsub;
  }

protected:
  
  void initFortran( int ljMixPolicy, int useReactionField );
  void (*fortranForceLoop) doForceLoopList;

  FILE *frcFile;
  SimInfo* entry_plug;
  
  int lineNum;
  char readLine[500];
  char* eof_test;

};

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 );

private:
  
  void fastForward( char* stopText, char* searchOwner );
};

class LJ_FF : public ForceFields{

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

private:

  void fastForward( char* stopText, char* searchOwner );
};

#endif

Revision:	359
Committed:	Mon Mar 17 21:38:57 2003 UTC (21 years, 5 months ago) by mmeineke
File size:	2655 byte(s)
Log Message:	adding more to the interface
#	User	Rev	Content
1	mmeineke	270	#ifndef __FORCEFIELDS_H__
2			#define __FORCEFIELDS_H__
3
4	mmeineke	321	#define MK_STR(s) # s
5			#define STR_DEFINE(t, s) t = MK_STR(s)
6
7
8	mmeineke	270	#include <cstdio>
9			#include <cstdlib>
10
11			#include "Atom.hpp"
12			#include "SimInfo.hpp"
13
14			#ifdef IS_MPI
15			#include "mpiForceField.h"
16			#endif
17
18	mmeineke	357	#include "fForceField.h"
19	mmeineke	294	#include <fortranWrapDefines.hpp>
20
21	mmeineke	270	class bond_pair{
22			public:
23			bond_pair(){}
24			~bond_pair(){}
25
26			int a;
27			int b;
28			};
29
30			class bend_set{
31			public:
32	mmeineke	308	bend_set(){ isGhost = 0; }
33	mmeineke	270	~bend_set(){}
34
35	mmeineke	308	int ghost;
36			int isGhost;
37
38	mmeineke	270	int a;
39			int b;
40			int c;
41			};
42
43			class torsion_set{
44			public:
45			torsion_set(){}
46			~torsion_set(){}
47
48			int a;
49			int b;
50			int c;
51			int d;
52			};
53
54
55
56			class ForceFields{
57
58			public:
59			ForceFields(){ frcFile = NULL; entry_plug = NULL; }
60			virtual ~ForceFields(){}
61
62			void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
63			virtual void initializeAtoms( void ) = 0;
64			virtual void initializeBonds( bond_pair* the_bonds ) = 0;
65			virtual void initializeBends( bend_set* the_bends ) = 0;
66			virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
67	mmeineke	299	virtual void doForces( int calcPot );
68	mmeineke	270
69	mmeineke	294	void setFortranForceLoop( void (*fsub) doForceLoopList ){
70			fortranForceLoop = fsub;
71			}
72
73	mmeineke	270	protected:
74
75	mmeineke	359	void initFortran( int ljMixPolicy, int useReactionField );
76	mmeineke	294	void (*fortranForceLoop) doForceLoopList;
77
78	mmeineke	270	FILE *frcFile;
79			SimInfo* entry_plug;
80
81			int lineNum;
82			char readLine[500];
83			char* eof_test;
84
85			};
86
87			class TraPPEFF : public ForceFields{
88
89			public:
90			TraPPEFF();
91			virtual ~TraPPEFF();
92
93			void initializeAtoms( void );
94			void initializeBonds( bond_pair* the_bonds );
95			void initializeBends( bend_set* the_bends );
96			void initializeTorsions( torsion_set* the_torsions );
97			};
98
99
100			class DipoleTestFF : public ForceFields{
101
102			public:
103			DipoleTestFF();
104			virtual ~DipoleTestFF();
105
106			void initializeAtoms( void );
107			void initializeBonds( bond_pair* the_bonds );
108			void initializeBends( bend_set* the_bends );
109			void initializeTorsions( torsion_set* the_torsions );
110			};
111
112			class TraPPE_ExFF : public ForceFields{
113
114			public:
115			TraPPE_ExFF();
116			virtual ~TraPPE_ExFF();
117
118			void initializeAtoms( void );
119			void initializeBonds( bond_pair* the_bonds );
120			void initializeBends( bend_set* the_bends );
121			void initializeTorsions( torsion_set* the_torsions );
122	mmeineke	291
123			private:
124
125			void fastForward( char* stopText, char* searchOwner );
126	mmeineke	270	};
127
128			class LJ_FF : public ForceFields{
129
130			public:
131			LJ_FF();
132			virtual ~LJ_FF();
133
134			void initializeAtoms( void );
135			void initializeBonds( bond_pair* the_bonds );
136			void initializeBends( bend_set* the_bends );
137			void initializeTorsions( torsion_set* the_torsions );
138	mmeineke	294
139	mmeineke	270	private:
140
141			void fastForward( char* stopText, char* searchOwner );
142			};
143
144	mmeineke	345	#endif
145	mmeineke	287