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root/group/trunk/mdtools/headers/ForceFields.hpp
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Comparing:
branches/mmeineke/mdtools/headers/ForceFields.hpp (file contents), Revision 10 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
trunk/mdtools/headers/ForceFields.hpp (file contents), Revision 233 by mmeineke, Fri Jan 10 21:55:45 2003 UTC

# Line 7 | Line 7
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 54 | Line 58 | class ForceFields{ (public)
58  
59   public:
60    ForceFields(){ frcFile = NULL; entry_plug = NULL; }
61 <  ~ForceFields(){}
61 >  virtual ~ForceFields(){}
62    
63    void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
64    virtual void initializeAtoms( void ) = 0;
# Line 66 | Line 70 | class ForceFields{ (public)
70    
71    FILE *frcFile;
72    SimInfo* entry_plug;
73 +  
74 +  int lineNum;
75 +  char readLine[500];
76 +  char* eof_test;
77  
78   };
79  
# Line 73 | Line 81 | class TraPPEFF : public ForceFields{ (public)
81  
82   public:
83    TraPPEFF();
84 <  ~TraPPEFF();
84 >  virtual ~TraPPEFF();
85    
86    void initializeAtoms( void );
87    void initializeBonds( bond_pair* the_bonds );
# Line 86 | Line 94 | class DipoleTestFF : public ForceFields{ (public)
94  
95   public:
96    DipoleTestFF();
97 <  ~DipoleTestFF();
97 >  virtual ~DipoleTestFF();
98    
99    void initializeAtoms( void );
100    void initializeBonds( bond_pair* the_bonds );
# Line 98 | Line 106 | class TraPPE_ExFF : public ForceFields{ (public)
106  
107   public:
108    TraPPE_ExFF();
109 <  ~TraPPE_ExFF();
109 >  virtual ~TraPPE_ExFF();
110    
111    void initializeAtoms( void );
112    void initializeBonds( bond_pair* the_bonds );
# Line 106 | Line 114 | class TraPPE_ExFF : public ForceFields{ (public)
114    void initializeTorsions( torsion_set* the_torsions );
115   };
116  
117 + class LJ_FF : public ForceFields{
118 +
119 + public:
120 +  LJ_FF();
121 +  virtual ~LJ_FF();
122 +  
123 +  void initializeAtoms( void );
124 +  void initializeBonds( bond_pair* the_bonds );
125 +  void initializeBends( bend_set* the_bends );
126 +  void initializeTorsions( torsion_set* the_torsions );
127 +  void setLJfortran( void (*fortranSub)( double* positionArray,
128 +                                         double* forceArray,
129 +                                         double* potentialEnergy,
130 +                                         short int* doPotentialCalc ) ){
131 +    doLJfortran = fortranSub;
132 +  }
133 +
134 +
135 + private:
136 +
137 +  void fastForward( char* stopText, char* searchOwner );
138 +  
139 +  // set our sister fortran module's function to be our own.
140 +  void wrapMe( void );
141 +  void (*doLJfortran)( double* positionArray,
142 +                       double* forceArray,
143 +                       double* potentialEnergy,
144 +                       short int* doPotentialCalc );
145 +
146 + };
147 +
148   #endif

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