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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/ForceFields.hpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/ForceFields.hpp (file contents):
Revision 270 by mmeineke, Fri Feb 14 17:08:46 2003 UTC vs.
Revision 290 by chuckv, Thu Feb 27 21:25:47 2003 UTC

# Line 120 | Line 120 | class LJ_FF : public ForceFields{ (public)
120    void setLJfortran( void (*fortranSub)( double* positionArray,
121                                           double* forceArray,
122                                           double* potentialEnergy,
123 <                                         short int* doPotentialCalc ) ){
123 >                                         double* tau,
124 >                                         short int* doPotentialCalc,
125 >                                         int* isError ) ){
126      doLJfortran = fortranSub;
127    }
128    void doForces( int );
# Line 134 | Line 136 | class LJ_FF : public ForceFields{ (public)
136    void (*doLJfortran)( double* positionArray,
137                         double* forceArray,
138                         double* potentialEnergy,
139 <                       short int* doPotentialCalc );
139 >                       double* tau,
140 >                       short int* doPotentialCalc,
141 >                       int* isError );
142    void initFortran( void );
143   };
144  
145 + 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   #endif

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