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root/group/trunk/mdtools/headers/ForceFields.hpp
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Comparing trunk/mdtools/headers/ForceFields.hpp (file contents):
Revision 151 by mmeineke, Mon Oct 21 22:02:53 2002 UTC vs.
Revision 240 by chuckv, Wed Jan 22 21:45:20 2003 UTC

# Line 65 | Line 65 | class ForceFields{ (public)
65    virtual void initializeBonds( bond_pair* the_bonds ) = 0;
66    virtual void initializeBends( bend_set* the_bends ) = 0;
67    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
68 +  virtual void doForces( void ) = 0;
69  
70   protected:
70 –
71 –  void ffError( char* errMsg ){
72 –
73 – #ifdef IS_MPI
74 –    ffInterfaceExit( errMsg );
75 – #else
76 –    fprintf( stderr, "%s\n", errMsg );
77 –    exit(0);
78 – #endif
79 –  }
80 –    
71    
72    FILE *frcFile;
73    SimInfo* entry_plug;
74 +  
75 +  int lineNum;
76 +  char readLine[500];
77 +  char* eof_test;
78  
79   };
80  
# Line 94 | Line 88 | class TraPPEFF : public ForceFields{ (public)
88    void initializeBonds( bond_pair* the_bonds );
89    void initializeBends( bend_set* the_bends );
90    void initializeTorsions( torsion_set* the_torsions );
91 +  void doForces( void ) {}
92   };
93  
94  
# Line 107 | Line 102 | class DipoleTestFF : public ForceFields{ (public)
102    void initializeBonds( bond_pair* the_bonds );
103    void initializeBends( bend_set* the_bends );
104    void initializeTorsions( torsion_set* the_torsions );
105 +  void doForces( void ) {}
106   };
107  
108   class TraPPE_ExFF : public ForceFields{
# Line 119 | Line 115 | class TraPPE_ExFF : public ForceFields{ (public)
115    void initializeBonds( bond_pair* the_bonds );
116    void initializeBends( bend_set* the_bends );
117    void initializeTorsions( torsion_set* the_torsions );
118 +  void doForces( void ) {}
119   };
120  
121 + class LJ_FF : public ForceFields{
122 +
123 + public:
124 +  LJ_FF();
125 +  virtual ~LJ_FF();
126 +  
127 +  void initializeAtoms( void );
128 +  void initializeBonds( bond_pair* the_bonds );
129 +  void initializeBends( bend_set* the_bends );
130 +  void initializeTorsions( torsion_set* the_torsions );
131 +  void setLJfortran( void (*fortranSub)( double* positionArray,
132 +                                         double* forceArray,
133 +                                         double* potentialEnergy,
134 +                                         short int* doPotentialCalc ) ){
135 +    doLJfortran = fortranSub;
136 +  }
137 +  void doForces( void );
138 +
139 + private:
140 +
141 +  void fastForward( char* stopText, char* searchOwner );
142 +  
143 +  // set our sister fortran module's function to be our own.
144 +  void wrapMe( void );
145 +  void (*doLJfortran)( double* positionArray,
146 +                       double* forceArray,
147 +                       double* potentialEnergy,
148 +                       short int* doPotentialCalc );
149 +  void initFortran( void );
150 + };
151 +
152   #endif

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