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 <stdio.h>
#include <stdlib.h>

#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:	829
Committed:	Tue Oct 28 16:03:37 2003 UTC (22 years ago) by gezelter
Original Path:	*trunk/OOPSE/libmdtools/ForceFields.hpp*
File size:	3464 byte(s)
Log Message:	replace c++ header stuff with more portable c header stuff Also, mod file fixes and portability changes Some fortran changes will need to be reversed.
#	User	Rev	Content
1	mmeineke	377	#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	gezelter	829	#include <stdio.h>
9			#include <stdlib.h>
10	mmeineke	377
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	mmeineke	420
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	mmeineke	377	virtual void initForceField( int ljMixRule ) = 0;
76	mmeineke	420
77			virtual void calcRcut( void );
78	mmeineke	377	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	mmeineke	420	double bigSigma;
96	mmeineke	377
97			};
98
99
100	mmeineke	559	class DUFF : public ForceFields{
101	mmeineke	377
102			public:
103	mmeineke	559	DUFF();
104			virtual ~DUFF();
105	mmeineke	377
106	mmeineke	420	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	mmeineke	424	void initForceField( int ljMixRule );
118
119	mmeineke	377	private:
120
121			void fastForward( char* stopText, char* searchOwner );
122			};
123
124	mmeineke	559	class LJFF : public ForceFields{
125	mmeineke	377
126			public:
127	mmeineke	559	LJFF();
128			virtual ~LJFF();
129	mmeineke	377
130
131	mmeineke	420	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	mmeineke	424
142			void initForceField( int ljMixRule );
143
144	mmeineke	377	private:
145
146			void fastForward( char* stopText, char* searchOwner );
147	mmeineke	420
148	mmeineke	377	};
149	mmeineke	559
150	chuckv	500	class EAM_FF : public ForceFields{
151	mmeineke	377
152	chuckv	500	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	chuckv	657	void calcRcut( void );
171	chuckv	500	private:
172
173			void fastForward( char* stopText, char* searchOwner );
174	chuckv	657
175			double eamRcut;
176	chuckv	500	};
177
178	mmeineke	377	#endif
179