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

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;

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( 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 );

  void setTPEfortran( void (*fortranSub)( double* positionArray,
                                          double* forceArray,
                                          double* potentialEnergy,
                                          double* tau,
                                          short int* doPotentialCalc,
                                          int* isError ) ){
    doTPEfortran = fortranSub;
  }

private:
  
  void fastForward( char* stopText, char* searchOwner );
  
  // set our sister fortran module's function to be our own.
  void wrapMe( void );
  void (*doTPEfortran)( double* positionArray,
                        double* forceArray,
                        double* potentialEnergy,
                        double* tau,
                        short int* doPotentialCalc,
                        int* isError );
  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 setLJfortran( void (*fortranSub)( double* positionArray,
                                         double* forceArray,
                                         double* potentialEnergy,
                                         double* tau,
                                         short int* doPotentialCalc,
                                         int* isError ) ){
    doLJfortran = 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 (*doLJfortran)( double* positionArray,
                       double* forceArray,
                       double* potentialEnergy,
                       double* tau,
                       short int* doPotentialCalc,
                       int* isError );
  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:	291
Committed:	Wed Mar 5 20:35:54 2003 UTC (21 years, 5 months ago) by mmeineke
File size:	4327 byte(s)
Log Message:	overhauled TraPPE_Ex forcfield in C++
#	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	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
45
46	class ForceFields{
47
48	public:
49	ForceFields(){ frcFile = NULL; entry_plug = NULL; }
50	virtual ~ForceFields(){}
51
52	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
53	virtual void initializeAtoms( void ) = 0;
54	virtual void initializeBonds( bond_pair* the_bonds ) = 0;
55	virtual void initializeBends( bend_set* the_bends ) = 0;
56	virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
57	virtual void doForces( int calcPot ) = 0;
58
59	protected:
60
61	FILE *frcFile;
62	SimInfo* entry_plug;
63
64	int lineNum;
65	char readLine[500];
66	char* eof_test;
67
68	};
69
70	class TraPPEFF : public ForceFields{
71
72	public:
73	TraPPEFF();
74	virtual ~TraPPEFF();
75
76	void initializeAtoms( void );
77	void initializeBonds( bond_pair* the_bonds );
78	void initializeBends( bend_set* the_bends );
79	void initializeTorsions( torsion_set* the_torsions );
80	void doForces( int ) {}
81	};
82
83
84	class DipoleTestFF : public ForceFields{
85
86	public:
87	DipoleTestFF();
88	virtual ~DipoleTestFF();
89
90	void initializeAtoms( void );
91	void initializeBonds( bond_pair* the_bonds );
92	void initializeBends( bend_set* the_bends );
93	void initializeTorsions( torsion_set* the_torsions );
94	void doForces( int ) {}
95	};
96
97	class TraPPE_ExFF : public ForceFields{
98
99	public:
100	TraPPE_ExFF();
101	virtual ~TraPPE_ExFF();
102
103	void initializeAtoms( void );
104	void initializeBonds( bond_pair* the_bonds );
105	void initializeBends( bend_set* the_bends );
106	void initializeTorsions( torsion_set* the_torsions );
107	void doForces( int );
108
109	void setTPEfortran( void (fortranSub)( double positionArray,
110	double* forceArray,
111	double* potentialEnergy,
112	double* tau,
113	short int* doPotentialCalc,
114	int* isError ) ){
115	doTPEfortran = fortranSub;
116	}
117
118	private:
119
120	void fastForward( char* stopText, char* searchOwner );
121
122	// set our sister fortran module's function to be our own.
123	void wrapMe( void );
124	void (doTPEfortran)( double positionArray,
125	double* forceArray,
126	double* potentialEnergy,
127	double* tau,
128	short int* doPotentialCalc,
129	int* isError );
130	void initFortran( void );
131
132	};
133
134	class LJ_FF : public ForceFields{
135
136	public:
137	LJ_FF();
138	virtual ~LJ_FF();
139
140	void initializeAtoms( void );
141	void initializeBonds( bond_pair* the_bonds );
142	void initializeBends( bend_set* the_bends );
143	void initializeTorsions( torsion_set* the_torsions );
144	void setLJfortran( void (fortranSub)( double positionArray,
145	double* forceArray,
146	double* potentialEnergy,
147	double* tau,
148	short int* doPotentialCalc,
149	int* isError ) ){
150	doLJfortran = fortranSub;
151	}
152	void doForces( int );
153
154	private:
155
156	void fastForward( char* stopText, char* searchOwner );
157
158	// set our sister fortran module's function to be our own.
159	void wrapMe( void );
160	void (doLJfortran)( double positionArray,
161	double* forceArray,
162	double* potentialEnergy,
163	double* tau,
164	short int* doPotentialCalc,
165	int* isError );
166	void initFortran( void );
167	};
168
169	// class SSD_FF : public ForceFields{
170
171	// public:
172	// SSD_FF();
173	// virtual ~SSD_FF();
174
175	// void initializeAtoms( void );
176	// void initializeBonds( bond_pair* the_bonds );
177	// void initializeBends( bend_set* the_bends );
178	// void initializeTorsions( torsion_set* the_torsions );
179	// void setSSDfortran( void (fortranSub)( double positionArray,
180	// double* forceArray,
181	// double* potentialEnergy,
182	// short int* doPotentialCalc ) ){
183	// doSSDfortran = fortranSub;
184	// }
185	// void doForces( int );
186
187	// private:
188
189	// void fastForward( char* stopText, char* searchOwner );
190
191	// // set our sister fortran module's function to be our own.
192	// void wrapMe( void );
193	// void (doSSDfortran)( double positionArray,
194	// double* forceArray,
195	// double* potentialEnergy,
196	// short int* doPotentialCalc );
197	// void initFortran( void );
198	// };
199
200	#endif