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root/group/trunk/mdtools/headers/ForceFields.hpp
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Comparing trunk/mdtools/headers/ForceFields.hpp (file contents):
Revision 11 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
Revision 248 by chuckv, Mon Jan 27 19:28:21 2003 UTC

# Line 1 | Line 1
1 < #ifndef __FORCEFIELDS_H__
1 > \#ifndef __FORCEFIELDS_H__
2   #define __FORCEFIELDS_H__
3  
4   #include <cstdio>
# Line 7 | Line 7 | class bond_pair{
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(){}
# Line 37 | Line 41 | class torsion_set{ (public)
41    int d;
42   };
43  
40 – // typedef struct{
41 – //   int a, b;
42 – // } bond_pair;
44  
44 – // typedef struct{
45 – //   int a, b, c;
46 – // } bend_set;
45  
48 – // typedef struct{
49 – //   int a, b, c, d;
50 – // } torsion_set;
51 –
52 –
46   class ForceFields{
47  
48   public:
49    ForceFields(){ frcFile = NULL; entry_plug = NULL; }
50 <  ~ForceFields(){}
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( void ) = 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  
# Line 73 | Line 71 | class TraPPEFF : public ForceFields{ (public)
71  
72   public:
73    TraPPEFF();
74 <  ~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( void ) {}
81   };
82  
83  
# Line 86 | Line 85 | class DipoleTestFF : public ForceFields{ (public)
85  
86   public:
87    DipoleTestFF();
88 <  ~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( void ) {}
95   };
96  
97   class TraPPE_ExFF : public ForceFields{
98  
99   public:
100    TraPPE_ExFF();
101 <  ~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( void ) {}
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 +                                         short int* doPotentialCalc ) ){
124 +    doLJfortran = fortranSub;
125 +  }
126 +  void doForces( void );
127 +
128 + private:
129 +
130 +  void fastForward( char* stopText, char* searchOwner );
131 +  
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 +  void initFortran( void );
139 + };
140 +
141   #endif

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