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 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;
  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;
};

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:	1097
Committed:	Mon Apr 12 20:32:20 2004 UTC (20 years, 2 months ago) by gezelter
File size:	4114 byte(s)
Log Message:	Changes for RigidBody dynamics (Somewhat extensive)
#	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
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 setRcut( double LJrcut );
79	virtual void doForces( int calcPot, int calcStress );
80
81	void setFortranForceLoop( doForceLoop_TD fsub ){
82	fortranForceLoop = fsub;
83	}
84
85	protected:
86
87	void initFortran( int ljMixPolicy, int useReactionField );
88	doForceLoop_TD fortranForceLoop;
89
90	FILE *frcFile;
91	SimInfo* entry_plug;
92
93	int lineNum;
94	char readLine[500];
95	char* eof_test;
96	double bigSigma;
97
98	};
99
100
101	class DUFF : public ForceFields{
102
103	public:
104	DUFF();
105	virtual ~DUFF();
106
107	void readParams();
108	void cleanMe( void );
109
110	void initializeAtoms( int nAtoms, Atom** atomArray );
111	void initializeBonds( int nBonds, Bond** bondArray,
112	bond_pair* the_bonds );
113	void initializeBends( int nBends, Bend** bendArray,
114	bend_set* the_bends );
115	void initializeTorsions( int nTorsions, Torsion** torsionArray,
116	torsion_set* the_torsions );
117
118	void initForceField( int ljMixRule );
119
120	private:
121
122	void fastForward( char* stopText, char* searchOwner );
123	};
124
125	class LJFF : public ForceFields{
126
127	public:
128	LJFF();
129	virtual ~LJFF();
130
131
132	void readParams();
133	void cleanMe( void );
134
135	void initializeAtoms( int nAtoms, Atom** atomArray );
136	void initializeBonds( int nBonds, Bond** bondArray,
137	bond_pair* the_bonds );
138	void initializeBends( int nBends, Bend** bendArray,
139	bend_set* the_bends );
140	void initializeTorsions( int nTorsions, Torsion** torsionArray,
141	torsion_set* the_torsions );
142
143	void initForceField( int ljMixRule );
144
145	private:
146
147	void fastForward( char* stopText, char* searchOwner );
148
149	};
150
151	class EAM_FF : public ForceFields{
152
153	public:
154	EAM_FF();
155	virtual ~EAM_FF();
156
157
158	void readParams();
159	void cleanMe( void );
160
161	void initializeAtoms( int nAtoms, Atom** atomArray );
162	void initializeBonds( int nBonds, Bond** bondArray,
163	bond_pair* the_bonds );
164	void initializeBends( int nBends, Bend** bendArray,
165	bend_set* the_bends );
166	void initializeTorsions( int nTorsions, Torsion** torsionArray,
167	torsion_set* the_torsions );
168
169	void initForceField( int ljMixRule );
170
171	void calcRcut( void );
172	private:
173
174	void fastForward( char* stopText, char* searchOwner );
175
176	double eamRcut;
177	};
178
179	class WATER : public ForceFields{
180
181	public:
182	WATER();
183	virtual ~WATER();
184
185	void readParams();
186	void cleanMe( void );
187	void initializeAtoms( int nAtoms, Atom** atomArray );
188	void initializeBonds( int nBonds, Bond** bondArray,
189	bond_pair* the_bonds );
190	void initializeBends( int nBends, Bend** bendArray,
191	bend_set* the_bends );
192	void initializeTorsions( int nTorsions, Torsion** torsionArray,
193	torsion_set* the_torsions );
194	void initForceField( int ljMixRule );
195
196	private:
197
198	void fastForward( char* stopText, char* searchOwner );
199	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
200
201	};
202
203	#endif
204