mdtools/libmdCode/ForceFields.hpp

#ifndef __FORCEFIELDS_H__
#define __FORCEFIELDS_H__

#include <cstdio>
#include <cstdlib>

#include "Atom.hpp"
#include "SimInfo.hpp"

#ifdef IS_MPI
#include "mpiForceField.h"
#endif

class bond_pair{
public:
  bond_pair(){}
  ~bond_pair(){}

  int a;
  int b;
};

class bend_set{
public:
  bend_set(){}
  ~bend_set(){}

  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 initializeAtoms( void ) = 0;
  virtual void initializeBonds( bond_pair* the_bonds ) = 0;
  virtual void initializeBends( bend_set* the_bends ) = 0;
  virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
  virtual void doForces( int calcPot ) = 0;

protected:
  
  FILE *frcFile;
  SimInfo* entry_plug;
  
  int lineNum;
  char readLine[500];
  char* eof_test;

};

class TraPPEFF : public ForceFields{

public:
  TraPPEFF();
  virtual ~TraPPEFF();
  
  void initializeAtoms( void );
  void initializeBonds( bond_pair* the_bonds );
  void initializeBends( bend_set* the_bends );
  void initializeTorsions( torsion_set* the_torsions );
  void doForces( int ) {}
};


class DipoleTestFF : public ForceFields{

public:
  DipoleTestFF();
  virtual ~DipoleTestFF();
  
  void initializeAtoms( void );
  void initializeBonds( bond_pair* the_bonds );
  void initializeBends( bend_set* the_bends );
  void initializeTorsions( torsion_set* the_torsions );
  void doForces( int ) {}
};

class TraPPE_ExFF : public ForceFields{

public:
  TraPPE_ExFF();
  virtual ~TraPPE_ExFF();
  
  void initializeAtoms( void );
  void initializeBonds( bond_pair* the_bonds );
  void initializeBends( bend_set* the_bends );
  void initializeTorsions( torsion_set* the_torsions );
  void doForces( int ) {}
};

class LJ_FF : public ForceFields{

public:
  LJ_FF();
  virtual ~LJ_FF();
  
  void initializeAtoms( void );
  void initializeBonds( bond_pair* the_bonds );
  void initializeBends( bend_set* the_bends );
  void initializeTorsions( torsion_set* the_torsions );
  void setLJfortran( void (*fortranSub)( double* positionArray,
                                         double* forceArray,
                                         double* potentialEnergy,
                                         double* tau,
                                         short int* doPotentialCalc,
                                         int* isError ) ){
    doLJfortran = fortranSub;
  }
  void doForces( int );

private:

  void fastForward( char* stopText, char* searchOwner );
  
  // set our sister fortran module's function to be our own.
  void wrapMe( void );
  void (*doLJfortran)( double* positionArray,
                       double* forceArray,
                       double* potentialEnergy,
                       double* tau,
                       short int* doPotentialCalc,
                       int* isError );
  void initFortran( void );
};

class LJ_FF : public ForceFields{

public:
  SSD_FF();
  virtual ~SSD_FF();
  
  void initializeAtoms( void );
  void initializeBonds( bond_pair* the_bonds );
  void initializeBends( bend_set* the_bends );
  void initializeTorsions( torsion_set* the_torsions );
  void setSSDfortran( void (*fortranSub)( double* positionArray,
                                         double* forceArray,
                                         double* potentialEnergy,
                                         short int* doPotentialCalc ) ){
    doSSDfortran = fortranSub;
  }
  void doForces( int );

private:

  void fastForward( char* stopText, char* searchOwner );
  
  // set our sister fortran module's function to be our own.
  void wrapMe( void );
  void (*doSSDfortran)( double* positionArray,
                        double* forceArray,
                        double* potentialEnergy,
                        short int* doPotentialCalc );
  void initFortran( void );
};

#endif
Revision:	290
Committed:	Thu Feb 27 21:25:47 2003 UTC (21 years, 6 months ago) by chuckv
File size:	3663 byte(s)
Log Message:	Made changes to lj_FF.cpp to pass stress tensor.
#	User	Rev	Content
1	mmeineke	270	#ifndef __FORCEFIELDS_H__
2			#define __FORCEFIELDS_H__
3
4			#include <cstdio>
5			#include <cstdlib>
6
7			#include "Atom.hpp"
8			#include "SimInfo.hpp"
9
10			#ifdef IS_MPI
11			#include "mpiForceField.h"
12			#endif
13
14			class bond_pair{
15			public:
16			bond_pair(){}
17			~bond_pair(){}
18
19			int a;
20			int b;
21			};
22
23			class bend_set{
24			public:
25			bend_set(){}
26			~bend_set(){}
27
28			int a;
29			int b;
30			int c;
31			};
32
33			class torsion_set{
34			public:
35			torsion_set(){}
36			~torsion_set(){}
37
38			int a;
39			int b;
40			int c;
41			int d;
42			};
43
44
45
46			class ForceFields{
47
48			public:
49			ForceFields(){ frcFile = NULL; entry_plug = NULL; }
50			virtual ~ForceFields(){}
51
52			void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
53			virtual void initializeAtoms( void ) = 0;
54			virtual void initializeBonds( bond_pair* the_bonds ) = 0;
55			virtual void initializeBends( bend_set* the_bends ) = 0;
56			virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
57			virtual void doForces( int calcPot ) = 0;
58
59			protected:
60
61			FILE *frcFile;
62			SimInfo* entry_plug;
63
64			int lineNum;
65			char readLine[500];
66			char* eof_test;
67
68			};
69
70			class TraPPEFF : public ForceFields{
71
72			public:
73			TraPPEFF();
74			virtual ~TraPPEFF();
75
76			void initializeAtoms( void );
77			void initializeBonds( bond_pair* the_bonds );
78			void initializeBends( bend_set* the_bends );
79			void initializeTorsions( torsion_set* the_torsions );
80			void doForces( int ) {}
81			};
82
83
84			class DipoleTestFF : public ForceFields{
85
86			public:
87			DipoleTestFF();
88			virtual ~DipoleTestFF();
89
90			void initializeAtoms( void );
91			void initializeBonds( bond_pair* the_bonds );
92			void initializeBends( bend_set* the_bends );
93			void initializeTorsions( torsion_set* the_torsions );
94			void doForces( int ) {}
95			};
96
97			class TraPPE_ExFF : public ForceFields{
98
99			public:
100			TraPPE_ExFF();
101			virtual ~TraPPE_ExFF();
102
103			void initializeAtoms( void );
104			void initializeBonds( bond_pair* the_bonds );
105			void initializeBends( bend_set* the_bends );
106			void initializeTorsions( torsion_set* the_torsions );
107			void doForces( int ) {}
108			};
109
110			class LJ_FF : public ForceFields{
111
112			public:
113			LJ_FF();
114			virtual ~LJ_FF();
115
116			void initializeAtoms( void );
117			void initializeBonds( bond_pair* the_bonds );
118			void initializeBends( bend_set* the_bends );
119			void initializeTorsions( torsion_set* the_torsions );
120			void setLJfortran( void (fortranSub)( double positionArray,
121			double* forceArray,
122			double* potentialEnergy,
123	chuckv	290	double* tau,
124			short int* doPotentialCalc,
125			int* isError ) ){
126	mmeineke	270	doLJfortran = fortranSub;
127			}
128			void doForces( int );
129
130			private:
131
132			void fastForward( char* stopText, char* searchOwner );
133
134			// set our sister fortran module's function to be our own.
135			void wrapMe( void );
136			void (doLJfortran)( double positionArray,
137			double* forceArray,
138			double* potentialEnergy,
139	chuckv	290	double* tau,
140			short int* doPotentialCalc,
141			int* isError );
142	mmeineke	270	void initFortran( void );
143			};
144
145	mmeineke	287	class LJ_FF : public ForceFields{
146
147			public:
148			SSD_FF();
149			virtual ~SSD_FF();
150
151			void initializeAtoms( void );
152			void initializeBonds( bond_pair* the_bonds );
153			void initializeBends( bend_set* the_bends );
154			void initializeTorsions( torsion_set* the_torsions );
155			void setSSDfortran( void (fortranSub)( double positionArray,
156			double* forceArray,
157			double* potentialEnergy,
158			short int* doPotentialCalc ) ){
159			doSSDfortran = fortranSub;
160			}
161			void doForces( int );
162
163			private:
164
165			void fastForward( char* stopText, char* searchOwner );
166
167			// set our sister fortran module's function to be our own.
168			void wrapMe( void );
169			void (doSSDfortran)( double positionArray,
170			double* forceArray,
171			double* potentialEnergy,
172			short int* doPotentialCalc );
173			void initFortran( void );
174			};
175
176	mmeineke	270	#endif