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 );

  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:	299
Committed:	Fri Mar 7 19:31:02 2003 UTC (21 years, 6 months ago) by mmeineke
File size:	3365 byte(s)
Log Message:	implemented the new fortran force interface
#	User	Rev	Content
1	mmeineke	270	#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	mmeineke	294	#include <fortranWrapDefines.hpp>
15
16	mmeineke	270	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	mmeineke	299	virtual void doForces( int calcPot );
60	mmeineke	270
61	mmeineke	294	void setFortranForceLoop( void (*fsub) doForceLoopList ){
62			fortranForceLoop = fsub;
63			}
64
65	mmeineke	270	protected:
66
67	mmeineke	299	void initFortran( void );
68	mmeineke	294	void (*fortranForceLoop) doForceLoopList;
69
70	mmeineke	270	FILE *frcFile;
71			SimInfo* entry_plug;
72
73			int lineNum;
74			char readLine[500];
75			char* eof_test;
76
77			};
78
79			class TraPPEFF : public ForceFields{
80
81			public:
82			TraPPEFF();
83			virtual ~TraPPEFF();
84
85			void initializeAtoms( void );
86			void initializeBonds( bond_pair* the_bonds );
87			void initializeBends( bend_set* the_bends );
88			void initializeTorsions( torsion_set* the_torsions );
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			};
103
104			class TraPPE_ExFF : public ForceFields{
105
106			public:
107			TraPPE_ExFF();
108			virtual ~TraPPE_ExFF();
109
110			void initializeAtoms( void );
111			void initializeBonds( bond_pair* the_bonds );
112			void initializeBends( bend_set* the_bends );
113			void initializeTorsions( torsion_set* the_torsions );
114	mmeineke	291
115			private:
116
117			void fastForward( char* stopText, char* searchOwner );
118	mmeineke	270	};
119
120			class LJ_FF : public ForceFields{
121
122			public:
123			LJ_FF();
124			virtual ~LJ_FF();
125
126			void initializeAtoms( void );
127			void initializeBonds( bond_pair* the_bonds );
128			void initializeBends( bend_set* the_bends );
129			void initializeTorsions( torsion_set* the_torsions );
130	mmeineke	294
131	mmeineke	270	private:
132
133			void fastForward( char* stopText, char* searchOwner );
134			};
135
136	mmeineke	291	// class SSD_FF : public ForceFields{
137	mmeineke	287
138	mmeineke	291	// public:
139			// SSD_FF();
140			// virtual ~SSD_FF();
141	mmeineke	287
142	mmeineke	291	// void initializeAtoms( void );
143			// void initializeBonds( bond_pair* the_bonds );
144			// void initializeBends( bend_set* the_bends );
145			// void initializeTorsions( torsion_set* the_torsions );
146			// void setSSDfortran( void (fortranSub)( double positionArray,
147			// double* forceArray,
148			// double* potentialEnergy,
149			// short int* doPotentialCalc ) ){
150			// doSSDfortran = fortranSub;
151			// }
152			// void doForces( int );
153	mmeineke	287
154	mmeineke	291	// private:
155	mmeineke	287
156	mmeineke	291	// void fastForward( char* stopText, char* searchOwner );
157	mmeineke	287
158	mmeineke	291	// // set our sister fortran module's function to be our own.
159			// void wrapMe( void );
160			// void (doSSDfortran)( double positionArray,
161			// double* forceArray,
162			// double* potentialEnergy,
163			// short int* doPotentialCalc );
164			// void initFortran( void );
165			// };
166	mmeineke	287
167	mmeineke	270	#endif