mdtools/libmdCode/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

#include <fortranWrapDefines.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;
};


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 ) = 0;

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

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


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( int ) {}
};

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( int );

private:
  
  void fastForward( char* stopText, char* searchOwner );
  void initFortran( 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 doForces( int );

private:

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

  void initFortran( void );
};

// class SSD_FF : public ForceFields{

// public:
//   SSD_FF();
//   virtual ~SSD_FF();
  
//   void initializeAtoms( void );
//   void initializeBonds( bond_pair* the_bonds );
//   void initializeBends( bend_set* the_bends );
//   void initializeTorsions( torsion_set* the_torsions );
//   void setSSDfortran( void (*fortranSub)( double* positionArray,
//                                       double* forceArray,
//                                       double* potentialEnergy,
//                                       short int* doPotentialCalc ) ){
//     doSSDfortran = fortranSub;
//   }
//   void doForces( int );

// private:

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

#endif
Revision:	294
Committed:	Thu Mar 6 17:04:09 2003 UTC (21 years, 4 months ago) by mmeineke
File size:	3500 byte(s)
Log Message:	finished conversion of all function wrapping into fortranWrappers.cpp and .hpp respectively
#	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	#ifdef IS_MPI
11	#include "mpiForceField.h"
12	#endif
13
14	#include <fortranWrapDefines.hpp>
15
16	class bond_pair{
17	public:
18	bond_pair(){}
19	~bond_pair(){}
20
21	int a;
22	int b;
23	};
24
25	class bend_set{
26	public:
27	bend_set(){}
28	~bend_set(){}
29
30	int a;
31	int b;
32	int c;
33	};
34
35	class torsion_set{
36	public:
37	torsion_set(){}
38	~torsion_set(){}
39
40	int a;
41	int b;
42	int c;
43	int d;
44	};
45
46
47
48	class ForceFields{
49
50	public:
51	ForceFields(){ frcFile = NULL; entry_plug = NULL; }
52	virtual ~ForceFields(){}
53
54	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
55	virtual void initializeAtoms( void ) = 0;
56	virtual void initializeBonds( bond_pair* the_bonds ) = 0;
57	virtual void initializeBends( bend_set* the_bends ) = 0;
58	virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
59	virtual void doForces( int calcPot ) = 0;
60
61	void setFortranForceLoop( void (*fsub) doForceLoopList ){
62	fortranForceLoop = fsub;
63	}
64
65	protected:
66
67	void (*fortranForceLoop) doForceLoopList;
68
69	FILE *frcFile;
70	SimInfo* entry_plug;
71
72	int lineNum;
73	char readLine[500];
74	char* eof_test;
75
76	};
77
78	class TraPPEFF : public ForceFields{
79
80	public:
81	TraPPEFF();
82	virtual ~TraPPEFF();
83
84	void initializeAtoms( void );
85	void initializeBonds( bond_pair* the_bonds );
86	void initializeBends( bend_set* the_bends );
87	void initializeTorsions( torsion_set* the_torsions );
88	void doForces( int ) {}
89	};
90
91
92	class DipoleTestFF : public ForceFields{
93
94	public:
95	DipoleTestFF();
96	virtual ~DipoleTestFF();
97
98	void initializeAtoms( void );
99	void initializeBonds( bond_pair* the_bonds );
100	void initializeBends( bend_set* the_bends );
101	void initializeTorsions( torsion_set* the_torsions );
102	void doForces( int ) {}
103	};
104
105	class TraPPE_ExFF : public ForceFields{
106
107	public:
108	TraPPE_ExFF();
109	virtual ~TraPPE_ExFF();
110
111	void initializeAtoms( void );
112	void initializeBonds( bond_pair* the_bonds );
113	void initializeBends( bend_set* the_bends );
114	void initializeTorsions( torsion_set* the_torsions );
115	void doForces( int );
116
117	private:
118
119	void fastForward( char* stopText, char* searchOwner );
120	void initFortran( void );
121
122	};
123
124	class LJ_FF : public ForceFields{
125
126	public:
127	LJ_FF();
128	virtual ~LJ_FF();
129
130	void initializeAtoms( void );
131	void initializeBonds( bond_pair* the_bonds );
132	void initializeBends( bend_set* the_bends );
133	void initializeTorsions( torsion_set* the_torsions );
134
135	void doForces( int );
136
137	private:
138
139	void fastForward( char* stopText, char* searchOwner );
140
141	void initFortran( void );
142	};
143
144	// class SSD_FF : public ForceFields{
145
146	// public:
147	// SSD_FF();
148	// virtual ~SSD_FF();
149
150	// void initializeAtoms( void );
151	// void initializeBonds( bond_pair* the_bonds );
152	// void initializeBends( bend_set* the_bends );
153	// void initializeTorsions( torsion_set* the_torsions );
154	// void setSSDfortran( void (fortranSub)( double positionArray,
155	// double* forceArray,
156	// double* potentialEnergy,
157	// short int* doPotentialCalc ) ){
158	// doSSDfortran = fortranSub;
159	// }
160	// void doForces( int );
161
162	// private:
163
164	// void fastForward( char* stopText, char* searchOwner );
165
166	// // set our sister fortran module's function to be our own.
167	// void wrapMe( void );
168	// void (doSSDfortran)( double positionArray,
169	// double* forceArray,
170	// double* potentialEnergy,
171	// short int* doPotentialCalc );
172	// void initFortran( void );
173	// };
174
175	#endif