OOPSE/libmdtools/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 "fForceField.h"
#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 readParams( void ) = 0;
  virtual void cleanMe( void ) = 0;
  

  virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
  virtual void initializeBonds( int nBonds, Bond** bondArray,
                                bond_pair* the_bonds ) = 0;
  virtual void initializeBends( int nBends, Bend** bendArray,
                                bend_set* the_bends ) = 0;
  virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
                                   torsion_set* the_torsions ) = 0;
  virtual void initForceField( int ljMixRule ) = 0;

  virtual void calcRcut( void );
  virtual void doForces( int calcPot, int calcStress );

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

protected:
  
  void initFortran( int ljMixPolicy, int useReactionField );
  void (*fortranForceLoop) doForceLoopList;

  FILE *frcFile;
  SimInfo* entry_plug;
  
  int lineNum;
  char readLine[500];
  char* eof_test;
  double bigSigma;

};


class DUFF : public ForceFields{

public:
  DUFF();
  virtual ~DUFF();

  void readParams();
  void cleanMe( void );

  void initializeAtoms( int nAtoms, Atom** atomArray );
  void initializeBonds( int nBonds, Bond** bondArray,
                        bond_pair* the_bonds );
  void initializeBends( int nBends, Bend** bendArray,
                        bend_set* the_bends );
  void initializeTorsions( int nTorsions, Torsion** torsionArray,
                           torsion_set* the_torsions );

  void initForceField( int ljMixRule );

private:
  
  void fastForward( char* stopText, char* searchOwner );
};

class LJFF : public ForceFields{

public:
  LJFF();
  virtual ~LJFF();
  

  void readParams();
  void cleanMe( void );

  void initializeAtoms( int nAtoms, Atom** atomArray );
  void initializeBonds( int nBonds, Bond** bondArray,
                        bond_pair* the_bonds );
  void initializeBends( int nBends, Bend** bendArray,
                        bend_set* the_bends );
  void initializeTorsions( int nTorsions, Torsion** torsionArray,
                           torsion_set* the_torsions );

  void initForceField( int ljMixRule );

private:

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

};

class EAM_FF : public ForceFields{

public:
  EAM_FF();
  virtual ~EAM_FF();
  

  void readParams();
  void cleanMe( void );

  void initializeAtoms( int nAtoms, Atom** atomArray );
  void initializeBonds( int nBonds, Bond** bondArray,
                        bond_pair* the_bonds );
  void initializeBends( int nBends, Bend** bendArray,
                        bend_set* the_bends );
  void initializeTorsions( int nTorsions, Torsion** torsionArray,
                           torsion_set* the_torsions );

  void initForceField( int ljMixRule );

  void calcRcut( void );
private:

  void fastForward( char* stopText, char* searchOwner );
  
  double eamRcut;
};

#endif

Revision:	657
Committed:	Wed Jul 30 21:17:01 2003 UTC (20 years, 11 months ago) by chuckv
File size:	3462 byte(s)
Log Message:	More bug fixes for eam.
#	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 "fForceField.h"
19	#include "fortranWrapDefines.hpp"
20
21	class bond_pair{
22	public:
23	bond_pair(){}
24	~bond_pair(){}
25
26	int a;
27	int b;
28	};
29
30	class bend_set{
31	public:
32	bend_set(){ isGhost = 0; }
33	~bend_set(){}
34
35	int ghost;
36	int isGhost;
37
38	int a;
39	int b;
40	int c;
41	};
42
43	class torsion_set{
44	public:
45	torsion_set(){}
46	~torsion_set(){}
47
48	int a;
49	int b;
50	int c;
51	int d;
52	};
53
54
55
56	class ForceFields{
57
58	public:
59	ForceFields(){ frcFile = NULL; entry_plug = NULL; }
60	virtual ~ForceFields(){}
61
62	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
63
64	virtual void readParams( void ) = 0;
65	virtual void cleanMe( void ) = 0;
66
67
68	virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
69	virtual void initializeBonds( int nBonds, Bond** bondArray,
70	bond_pair* the_bonds ) = 0;
71	virtual void initializeBends( int nBends, Bend** bendArray,
72	bend_set* the_bends ) = 0;
73	virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
74	torsion_set* the_torsions ) = 0;
75	virtual void initForceField( int ljMixRule ) = 0;
76
77	virtual void calcRcut( void );
78	virtual void doForces( int calcPot, int calcStress );
79
80	void setFortranForceLoop( void (*fsub) doForceLoopList ){
81	fortranForceLoop = fsub;
82	}
83
84	protected:
85
86	void initFortran( int ljMixPolicy, int useReactionField );
87	void (*fortranForceLoop) doForceLoopList;
88
89	FILE *frcFile;
90	SimInfo* entry_plug;
91
92	int lineNum;
93	char readLine[500];
94	char* eof_test;
95	double bigSigma;
96
97	};
98
99
100	class DUFF : public ForceFields{
101
102	public:
103	DUFF();
104	virtual ~DUFF();
105
106	void readParams();
107	void cleanMe( void );
108
109	void initializeAtoms( int nAtoms, Atom** atomArray );
110	void initializeBonds( int nBonds, Bond** bondArray,
111	bond_pair* the_bonds );
112	void initializeBends( int nBends, Bend** bendArray,
113	bend_set* the_bends );
114	void initializeTorsions( int nTorsions, Torsion** torsionArray,
115	torsion_set* the_torsions );
116
117	void initForceField( int ljMixRule );
118
119	private:
120
121	void fastForward( char* stopText, char* searchOwner );
122	};
123
124	class LJFF : public ForceFields{
125
126	public:
127	LJFF();
128	virtual ~LJFF();
129
130
131	void readParams();
132	void cleanMe( void );
133
134	void initializeAtoms( int nAtoms, Atom** atomArray );
135	void initializeBonds( int nBonds, Bond** bondArray,
136	bond_pair* the_bonds );
137	void initializeBends( int nBends, Bend** bendArray,
138	bend_set* the_bends );
139	void initializeTorsions( int nTorsions, Torsion** torsionArray,
140	torsion_set* the_torsions );
141
142	void initForceField( int ljMixRule );
143
144	private:
145
146	void fastForward( char* stopText, char* searchOwner );
147
148	};
149
150	class EAM_FF : public ForceFields{
151
152	public:
153	EAM_FF();
154	virtual ~EAM_FF();
155
156
157	void readParams();
158	void cleanMe( void );
159
160	void initializeAtoms( int nAtoms, Atom** atomArray );
161	void initializeBonds( int nBonds, Bond** bondArray,
162	bond_pair* the_bonds );
163	void initializeBends( int nBends, Bend** bendArray,
164	bend_set* the_bends );
165	void initializeTorsions( int nTorsions, Torsion** torsionArray,
166	torsion_set* the_torsions );
167
168	void initForceField( int ljMixRule );
169
170	void calcRcut( void );
171	private:
172
173	void fastForward( char* stopText, char* searchOwner );
174
175	double eamRcut;
176	};
177
178	#endif
179