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 <math.h>

#include "Atom.hpp"
#include "SimInfo.hpp"
#include "StuntDouble.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; has_variant=0;}
  ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
  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 initRestraints();
  virtual void dumpzAngle();

  virtual void calcRcut( void );
  virtual void setRcut( double LJrcut );
  virtual void doForces( int calcPot, int calcStress );

  void setFortranForceLoop( doForceLoop_TD fsub ){
    fortranForceLoop = fsub;
  }

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

  FILE *frcFile;
  SimInfo* entry_plug;
  
  int lineNum;
  char readLine[500];
  char* eof_test;
  char variant[100];
  short int has_variant;
  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();
  EAM_FF(char* the_variant);
  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;
};

class WATER : public ForceFields{

public:
  WATER();
  virtual ~WATER();

  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 );
  void sectionSearch( char* secHead, char* stopText, char* searchOwner );

};

#endif

Revision:	1261
Committed:	Fri Jun 11 14:14:10 2004 UTC (21 years, 4 months ago) by gezelter
File size:	4429 byte(s)
Log Message:	Modified EAM to use forceFieldVariant
#	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 <stdio.h>
9	#include <stdlib.h>
10	#include <math.h>
11
12	#include "Atom.hpp"
13	#include "SimInfo.hpp"
14	#include "StuntDouble.hpp"
15
16	#ifdef IS_MPI
17	#include "mpiForceField.h"
18	#endif
19
20	#include "fForceField.h"
21	#include "fortranWrapDefines.hpp"
22
23	class bond_pair{
24	public:
25	bond_pair(){}
26	~bond_pair(){}
27
28	int a;
29	int b;
30	};
31
32	class bend_set{
33	public:
34	bend_set(){ isGhost = 0; }
35	~bend_set(){}
36
37	int ghost;
38	int isGhost;
39
40	int a;
41	int b;
42	int c;
43	};
44
45	class torsion_set{
46	public:
47	torsion_set(){}
48	~torsion_set(){}
49
50	int a;
51	int b;
52	int c;
53	int d;
54	};
55
56
57
58	class ForceFields{
59
60	public:
61	ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;}
62	ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
63	virtual ~ForceFields(){}
64
65	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
66
67	virtual void readParams( void ) = 0;
68
69	virtual void cleanMe( void ) = 0;
70
71
72	virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
73	virtual void initializeBonds( int nBonds, Bond** bondArray,
74	bond_pair* the_bonds ) = 0;
75	virtual void initializeBends( int nBends, Bend** bendArray,
76	bend_set* the_bends ) = 0;
77	virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
78	torsion_set* the_torsions ) = 0;
79	virtual void initForceField( int ljMixRule ) = 0;
80	virtual void initRestraints();
81	virtual void dumpzAngle();
82
83	virtual void calcRcut( void );
84	virtual void setRcut( double LJrcut );
85	virtual void doForces( int calcPot, int calcStress );
86
87	void setFortranForceLoop( doForceLoop_TD fsub ){
88	fortranForceLoop = fsub;
89	}
90
91	protected:
92
93	void initFortran( int ljMixPolicy, int useReactionField );
94	doForceLoop_TD fortranForceLoop;
95
96	FILE *frcFile;
97	SimInfo* entry_plug;
98
99	int lineNum;
100	char readLine[500];
101	char* eof_test;
102	char variant[100];
103	short int has_variant;
104	double bigSigma;
105
106	};
107
108
109	class DUFF : public ForceFields{
110
111	public:
112	DUFF();
113	virtual ~DUFF();
114
115	void readParams();
116	void cleanMe( void );
117
118	void initializeAtoms( int nAtoms, Atom** atomArray );
119	void initializeBonds( int nBonds, Bond** bondArray,
120	bond_pair* the_bonds );
121	void initializeBends( int nBends, Bend** bendArray,
122	bend_set* the_bends );
123	void initializeTorsions( int nTorsions, Torsion** torsionArray,
124	torsion_set* the_torsions );
125
126	void initForceField( int ljMixRule );
127
128	private:
129
130	void fastForward( char* stopText, char* searchOwner );
131	};
132
133	class LJFF : public ForceFields{
134
135	public:
136	LJFF();
137	virtual ~LJFF();
138
139
140	void readParams();
141	void cleanMe( void );
142
143	void initializeAtoms( int nAtoms, Atom** atomArray );
144	void initializeBonds( int nBonds, Bond** bondArray,
145	bond_pair* the_bonds );
146	void initializeBends( int nBends, Bend** bendArray,
147	bend_set* the_bends );
148	void initializeTorsions( int nTorsions, Torsion** torsionArray,
149	torsion_set* the_torsions );
150
151	void initForceField( int ljMixRule );
152
153	private:
154
155	void fastForward( char* stopText, char* searchOwner );
156
157	};
158
159	class EAM_FF : public ForceFields{
160
161	public:
162	EAM_FF();
163	EAM_FF(char* the_variant);
164	virtual ~EAM_FF();
165
166
167	void readParams();
168	void cleanMe( void );
169
170	void initializeAtoms( int nAtoms, Atom** atomArray );
171	void initializeBonds( int nBonds, Bond** bondArray,
172	bond_pair* the_bonds );
173	void initializeBends( int nBends, Bend** bendArray,
174	bend_set* the_bends );
175	void initializeTorsions( int nTorsions, Torsion** torsionArray,
176	torsion_set* the_torsions );
177
178	void initForceField( int ljMixRule );
179
180	void calcRcut( void );
181	private:
182
183	void fastForward( char* stopText, char* searchOwner );
184
185	double eamRcut;
186	};
187
188	class WATER : public ForceFields{
189
190	public:
191	WATER();
192	virtual ~WATER();
193
194	void readParams();
195	void cleanMe( void );
196	void initializeAtoms( int nAtoms, Atom** atomArray );
197	void initializeBonds( int nBonds, Bond** bondArray,
198	bond_pair* the_bonds );
199	void initializeBends( int nBends, Bend** bendArray,
200	bend_set* the_bends );
201	void initializeTorsions( int nTorsions, Torsion** torsionArray,
202	torsion_set* the_torsions );
203	void initForceField( int ljMixRule );
204
205	private:
206
207	void fastForward( char* stopText, char* searchOwner );
208	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
209
210	};
211
212	#endif
213