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; }
  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;
  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:	1187
Committed:	Sat May 22 18:16:18 2004 UTC (20 years, 1 month ago) by chrisfen
File size:	4221 byte(s)
Log Message:	Fixed Thermodynamic integration code.
#	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	chrisfen	1180	#include <math.h>
11	mmeineke	377
12			#include "Atom.hpp"
13			#include "SimInfo.hpp"
14	chrisfen	1180	#include "StuntDouble.hpp"
15	mmeineke	377
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; }
62			virtual ~ForceFields(){}
63
64			void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
65	mmeineke	420
66			virtual void readParams( void ) = 0;
67			virtual void cleanMe( void ) = 0;
68
69
70			virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
71			virtual void initializeBonds( int nBonds, Bond** bondArray,
72			bond_pair* the_bonds ) = 0;
73			virtual void initializeBends( int nBends, Bend** bendArray,
74			bend_set* the_bends ) = 0;
75			virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
76			torsion_set* the_torsions ) = 0;
77	mmeineke	377	virtual void initForceField( int ljMixRule ) = 0;
78	chrisfen	1180	virtual void initRestraints();
79			virtual void dumpzAngle();
80	mmeineke	420
81			virtual void calcRcut( void );
82	gezelter	1097	virtual void setRcut( double LJrcut );
83	mmeineke	377	virtual void doForces( int calcPot, int calcStress );
84
85	mmeineke	836	void setFortranForceLoop( doForceLoop_TD fsub ){
86	mmeineke	377	fortranForceLoop = fsub;
87			}
88
89			protected:
90
91			void initFortran( int ljMixPolicy, int useReactionField );
92	mmeineke	836	doForceLoop_TD fortranForceLoop;
93	mmeineke	377
94			FILE *frcFile;
95			SimInfo* entry_plug;
96
97			int lineNum;
98			char readLine[500];
99			char* eof_test;
100	mmeineke	420	double bigSigma;
101	mmeineke	377
102			};
103
104
105	mmeineke	559	class DUFF : public ForceFields{
106	mmeineke	377
107			public:
108	mmeineke	559	DUFF();
109			virtual ~DUFF();
110	mmeineke	377
111	mmeineke	420	void readParams();
112			void cleanMe( void );
113
114			void initializeAtoms( int nAtoms, Atom** atomArray );
115			void initializeBonds( int nBonds, Bond** bondArray,
116			bond_pair* the_bonds );
117			void initializeBends( int nBends, Bend** bendArray,
118			bend_set* the_bends );
119			void initializeTorsions( int nTorsions, Torsion** torsionArray,
120			torsion_set* the_torsions );
121
122	mmeineke	424	void initForceField( int ljMixRule );
123
124	mmeineke	377	private:
125
126			void fastForward( char* stopText, char* searchOwner );
127			};
128
129	mmeineke	559	class LJFF : public ForceFields{
130	mmeineke	377
131			public:
132	mmeineke	559	LJFF();
133			virtual ~LJFF();
134	mmeineke	377
135
136	mmeineke	420	void readParams();
137			void cleanMe( void );
138
139			void initializeAtoms( int nAtoms, Atom** atomArray );
140			void initializeBonds( int nBonds, Bond** bondArray,
141			bond_pair* the_bonds );
142			void initializeBends( int nBends, Bend** bendArray,
143			bend_set* the_bends );
144			void initializeTorsions( int nTorsions, Torsion** torsionArray,
145			torsion_set* the_torsions );
146	mmeineke	424
147			void initForceField( int ljMixRule );
148
149	mmeineke	377	private:
150
151			void fastForward( char* stopText, char* searchOwner );
152	mmeineke	420
153	mmeineke	377	};
154	mmeineke	559
155	chuckv	500	class EAM_FF : public ForceFields{
156	mmeineke	377
157	chuckv	500	public:
158			EAM_FF();
159			virtual ~EAM_FF();
160
161
162			void readParams();
163			void cleanMe( void );
164
165			void initializeAtoms( int nAtoms, Atom** atomArray );
166			void initializeBonds( int nBonds, Bond** bondArray,
167			bond_pair* the_bonds );
168			void initializeBends( int nBends, Bend** bendArray,
169			bend_set* the_bends );
170			void initializeTorsions( int nTorsions, Torsion** torsionArray,
171			torsion_set* the_torsions );
172
173			void initForceField( int ljMixRule );
174
175	chuckv	657	void calcRcut( void );
176	chuckv	500	private:
177
178			void fastForward( char* stopText, char* searchOwner );
179	chuckv	657
180			double eamRcut;
181	chuckv	500	};
182
183	chrisfen	976	class WATER : public ForceFields{
184
185			public:
186			WATER();
187			virtual ~WATER();
188
189			void readParams();
190			void cleanMe( void );
191			void initializeAtoms( int nAtoms, Atom** atomArray );
192			void initializeBonds( int nBonds, Bond** bondArray,
193			bond_pair* the_bonds );
194			void initializeBends( int nBends, Bend** bendArray,
195			bend_set* the_bends );
196			void initializeTorsions( int nTorsions, Torsion** torsionArray,
197			torsion_set* the_torsions );
198			void initForceField( int ljMixRule );
199
200			private:
201
202			void fastForward( char* stopText, char* searchOwner );
203	chrisfen	999	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
204
205	chrisfen	976	};
206
207	mmeineke	377	#endif
208