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 <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( void );
  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 );
};

// 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:	321
Committed:	Wed Mar 12 15:12:24 2003 UTC (21 years, 4 months ago) by mmeineke
File size:	3471 byte(s)
Log Message:	added the force parameter files into the distribution
#	Content
1	#ifndef __FORCEFIELDS_H__
2	#define __FORCEFIELDS_H__
3
4	#define MK_STR(s) # s
5	#define STR_DEFINE(t, s) t = MK_STR(s)
6
7
8	#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	#include <fortranWrapDefines.hpp>
19
20	class bond_pair{
21	public:
22	bond_pair(){}
23	~bond_pair(){}
24
25	int a;
26	int b;
27	};
28
29	class bend_set{
30	public:
31	bend_set(){ isGhost = 0; }
32	~bend_set(){}
33
34	int ghost;
35	int isGhost;
36
37	int a;
38	int b;
39	int c;
40	};
41
42	class torsion_set{
43	public:
44	torsion_set(){}
45	~torsion_set(){}
46
47	int a;
48	int b;
49	int c;
50	int d;
51	};
52
53
54
55	class ForceFields{
56
57	public:
58	ForceFields(){ frcFile = NULL; entry_plug = NULL; }
59	virtual ~ForceFields(){}
60
61	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
62	virtual void initializeAtoms( void ) = 0;
63	virtual void initializeBonds( bond_pair* the_bonds ) = 0;
64	virtual void initializeBends( bend_set* the_bends ) = 0;
65	virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
66	virtual void doForces( int calcPot );
67
68	void setFortranForceLoop( void (*fsub) doForceLoopList ){
69	fortranForceLoop = fsub;
70	}
71
72	protected:
73
74	void initFortran( void );
75	void (*fortranForceLoop) doForceLoopList;
76
77	FILE *frcFile;
78	SimInfo* entry_plug;
79
80	int lineNum;
81	char readLine[500];
82	char* eof_test;
83
84	};
85
86	class TraPPEFF : public ForceFields{
87
88	public:
89	TraPPEFF();
90	virtual ~TraPPEFF();
91
92	void initializeAtoms( void );
93	void initializeBonds( bond_pair* the_bonds );
94	void initializeBends( bend_set* the_bends );
95	void initializeTorsions( torsion_set* the_torsions );
96	};
97
98
99	class DipoleTestFF : public ForceFields{
100
101	public:
102	DipoleTestFF();
103	virtual ~DipoleTestFF();
104
105	void initializeAtoms( void );
106	void initializeBonds( bond_pair* the_bonds );
107	void initializeBends( bend_set* the_bends );
108	void initializeTorsions( torsion_set* the_torsions );
109	};
110
111	class TraPPE_ExFF : public ForceFields{
112
113	public:
114	TraPPE_ExFF();
115	virtual ~TraPPE_ExFF();
116
117	void initializeAtoms( void );
118	void initializeBonds( bond_pair* the_bonds );
119	void initializeBends( bend_set* the_bends );
120	void initializeTorsions( torsion_set* the_torsions );
121
122	private:
123
124	void fastForward( char* stopText, char* searchOwner );
125	};
126
127	class LJ_FF : public ForceFields{
128
129	public:
130	LJ_FF();
131	virtual ~LJ_FF();
132
133	void initializeAtoms( void );
134	void initializeBonds( bond_pair* the_bonds );
135	void initializeBends( bend_set* the_bends );
136	void initializeTorsions( torsion_set* the_torsions );
137
138	private:
139
140	void fastForward( char* stopText, char* searchOwner );
141	};
142
143	// class SSD_FF : public ForceFields{
144
145	// public:
146	// SSD_FF();
147	// virtual ~SSD_FF();
148
149	// void initializeAtoms( void );
150	// void initializeBonds( bond_pair* the_bonds );
151	// void initializeBends( bend_set* the_bends );
152	// void initializeTorsions( torsion_set* the_torsions );
153	// void setSSDfortran( void (fortranSub)( double positionArray,
154	// double* forceArray,
155	// double* potentialEnergy,
156	// short int* doPotentialCalc ) ){
157	// doSSDfortran = fortranSub;
158	// }
159	// void doForces( int );
160
161	// private:
162
163	// void fastForward( char* stopText, char* searchOwner );
164
165	// // set our sister fortran module's function to be our own.
166	// void wrapMe( void );
167	// void (doSSDfortran)( double positionArray,
168	// double* forceArray,
169	// double* potentialEnergy,
170	// short int* doPotentialCalc );
171	// void initFortran( void );
172	// };
173
174	#endif