mdtools/headers/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,
                                         short int* doPotentialCalc ) ){
    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,
                       short int* doPotentialCalc );
  void initFortran( void );
};

#endif
Revision:	253
Committed:	Thu Jan 30 15:20:21 2003 UTC (21 years, 5 months ago) by chuckv
File size:	2780 byte(s)
Log Message:	Added a generic util code directory and moved Linux_ifc_machdep to it. MPI changes to compile MPI modules.
#	User	Rev	Content
1	chuckv	249	#ifndef __FORCEFIELDS_H__
2	mmeineke	10	#define __FORCEFIELDS_H__
3
4			#include <cstdio>
5			#include <cstdlib>
6
7			#include "Atom.hpp"
8			#include "SimInfo.hpp"
9
10	mmeineke	151	#ifdef IS_MPI
11			#include "mpiForceField.h"
12			#endif
13
14	mmeineke	10	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	mmeineke	117	virtual ~ForceFields(){}
51	mmeineke	10
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	chuckv	253	virtual void doForces( int calcPot ) = 0;
58	mmeineke	10
59			protected:
60
61			FILE *frcFile;
62			SimInfo* entry_plug;
63	mmeineke	225
64			int lineNum;
65			char readLine[500];
66			char* eof_test;
67	mmeineke	10
68			};
69
70			class TraPPEFF : public ForceFields{
71
72			public:
73			TraPPEFF();
74	mmeineke	117	virtual ~TraPPEFF();
75	mmeineke	10
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	chuckv	253	void doForces( int ) {}
81	mmeineke	10	};
82
83
84			class DipoleTestFF : public ForceFields{
85
86			public:
87			DipoleTestFF();
88	mmeineke	117	virtual ~DipoleTestFF();
89	mmeineke	10
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	chuckv	253	void doForces( int ) {}
95	mmeineke	10	};
96
97			class TraPPE_ExFF : public ForceFields{
98
99			public:
100			TraPPE_ExFF();
101	mmeineke	117	virtual ~TraPPE_ExFF();
102	mmeineke	10
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	chuckv	253	void doForces( int ) {}
108	mmeineke	10	};
109
110	chuckv	215	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	mmeineke	233	void setLJfortran( void (fortranSub)( double positionArray,
121			double* forceArray,
122			double* potentialEnergy,
123			short int* doPotentialCalc ) ){
124			doLJfortran = fortranSub;
125			}
126	chuckv	253	void doForces( int );
127	mmeineke	225
128			private:
129
130			void fastForward( char* stopText, char* searchOwner );
131	mmeineke	233
132			// set our sister fortran module's function to be our own.
133			void wrapMe( void );
134			void (doLJfortran)( double positionArray,
135			double* forceArray,
136			double* potentialEnergy,
137			short int* doPotentialCalc );
138	chuckv	240	void initFortran( void );
139	chuckv	215	};
140
141	mmeineke	10	#endif