mdtools/headers/ForceFields.hpp

#ifndef __FORCEFIELDS_H__
#define __FORCEFIELDS_H__

#include <cstdio>
#include <cstdlib>

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

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

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;
  virtual void doForces( void ) = 0;

protected:
  
  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 );
  void doForces( void ) {}
};


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 );
  void doForces( void ) {}
};

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 );
  void doForces( void ) {}
};

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 );
  void setLJfortran( void (*fortranSub)( double* positionArray,
                                         double* forceArray,
                                         double* potentialEnergy,
                                         short int* doPotentialCalc ) ){
    doLJfortran = fortranSub;
  }
  void doForces( void );

private:

  void fastForward( char* stopText, char* searchOwner );
  
  // set our sister fortran module's function to be our own.
  void wrapMe( void );
  void (*doLJfortran)( double* positionArray,
                       double* forceArray,
                       double* potentialEnergy,
                       short int* doPotentialCalc );

};

#endif
Revision:	237
Committed:	Fri Jan 17 21:53:33 2003 UTC (21 years, 5 months ago) by mmeineke
File size:	2912 byte(s)
Log Message:	added some stuf to implement thefortran interface in LJ_FF
#	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	mmeineke	151	#ifdef IS_MPI
11			#include "mpiForceField.h"
12			#endif
13
14	mmeineke	10	class bond_pair{
15			public:
16			bond_pair(){}
17			~bond_pair(){}
18
19			int a;
20			int b;
21			};
22
23			class bend_set{
24			public:
25			bend_set(){}
26			~bend_set(){}
27
28			int a;
29			int b;
30			int c;
31			};
32
33			class torsion_set{
34			public:
35			torsion_set(){}
36			~torsion_set(){}
37
38			int a;
39			int b;
40			int c;
41			int d;
42			};
43
44			// typedef struct{
45			// int a, b;
46			// } bond_pair;
47
48			// typedef struct{
49			// int a, b, c;
50			// } bend_set;
51
52			// typedef struct{
53			// int a, b, c, d;
54			// } torsion_set;
55
56
57			class ForceFields{
58
59			public:
60			ForceFields(){ frcFile = NULL; entry_plug = NULL; }
61	mmeineke	117	virtual ~ForceFields(){}
62	mmeineke	10
63			void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
64			virtual void initializeAtoms( void ) = 0;
65			virtual void initializeBonds( bond_pair* the_bonds ) = 0;
66			virtual void initializeBends( bend_set* the_bends ) = 0;
67			virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
68	mmeineke	237	virtual void doForces( void ) = 0;
69	mmeineke	10
70			protected:
71
72			FILE *frcFile;
73			SimInfo* entry_plug;
74	mmeineke	225
75			int lineNum;
76			char readLine[500];
77			char* eof_test;
78	mmeineke	10
79			};
80
81			class TraPPEFF : public ForceFields{
82
83			public:
84			TraPPEFF();
85	mmeineke	117	virtual ~TraPPEFF();
86	mmeineke	10
87			void initializeAtoms( void );
88			void initializeBonds( bond_pair* the_bonds );
89			void initializeBends( bend_set* the_bends );
90			void initializeTorsions( torsion_set* the_torsions );
91	mmeineke	237	void doForces( void ) {}
92	mmeineke	10	};
93
94
95			class DipoleTestFF : public ForceFields{
96
97			public:
98			DipoleTestFF();
99	mmeineke	117	virtual ~DipoleTestFF();
100	mmeineke	10
101			void initializeAtoms( void );
102			void initializeBonds( bond_pair* the_bonds );
103			void initializeBends( bend_set* the_bends );
104			void initializeTorsions( torsion_set* the_torsions );
105	mmeineke	237	void doForces( void ) {}
106	mmeineke	10	};
107
108			class TraPPE_ExFF : public ForceFields{
109
110			public:
111			TraPPE_ExFF();
112	mmeineke	117	virtual ~TraPPE_ExFF();
113	mmeineke	10
114			void initializeAtoms( void );
115			void initializeBonds( bond_pair* the_bonds );
116			void initializeBends( bend_set* the_bends );
117			void initializeTorsions( torsion_set* the_torsions );
118	mmeineke	237	void doForces( void ) {}
119	mmeineke	10	};
120
121	chuckv	215	class LJ_FF : public ForceFields{
122
123			public:
124			LJ_FF();
125			virtual ~LJ_FF();
126
127			void initializeAtoms( void );
128			void initializeBonds( bond_pair* the_bonds );
129			void initializeBends( bend_set* the_bends );
130			void initializeTorsions( torsion_set* the_torsions );
131	mmeineke	233	void setLJfortran( void (fortranSub)( double positionArray,
132			double* forceArray,
133			double* potentialEnergy,
134			short int* doPotentialCalc ) ){
135			doLJfortran = fortranSub;
136			}
137	mmeineke	237	void doForces( void );
138	mmeineke	225
139			private:
140
141			void fastForward( char* stopText, char* searchOwner );
142	mmeineke	233
143			// set our sister fortran module's function to be our own.
144			void wrapMe( void );
145			void (doLJfortran)( double positionArray,
146			double* forceArray,
147			double* potentialEnergy,
148			short int* doPotentialCalc );
149	mmeineke	225
150	chuckv	215	};
151
152	mmeineke	10	#endif