138 |
|
void initFortran( void ); |
139 |
|
}; |
140 |
|
|
141 |
+ |
class LJ_FF : public ForceFields{ |
142 |
+ |
|
143 |
+ |
public: |
144 |
+ |
SSD_FF(); |
145 |
+ |
virtual ~SSD_FF(); |
146 |
+ |
|
147 |
+ |
void initializeAtoms( void ); |
148 |
+ |
void initializeBonds( bond_pair* the_bonds ); |
149 |
+ |
void initializeBends( bend_set* the_bends ); |
150 |
+ |
void initializeTorsions( torsion_set* the_torsions ); |
151 |
+ |
void setSSDfortran( void (*fortranSub)( double* positionArray, |
152 |
+ |
double* forceArray, |
153 |
+ |
double* potentialEnergy, |
154 |
+ |
short int* doPotentialCalc ) ){ |
155 |
+ |
doSSDfortran = fortranSub; |
156 |
+ |
} |
157 |
+ |
void doForces( int ); |
158 |
+ |
|
159 |
+ |
private: |
160 |
+ |
|
161 |
+ |
void fastForward( char* stopText, char* searchOwner ); |
162 |
+ |
|
163 |
+ |
// set our sister fortran module's function to be our own. |
164 |
+ |
void wrapMe( void ); |
165 |
+ |
void (*doSSDfortran)( double* positionArray, |
166 |
+ |
double* forceArray, |
167 |
+ |
double* potentialEnergy, |
168 |
+ |
short int* doPotentialCalc ); |
169 |
+ |
void initFortran( void ); |
170 |
+ |
}; |
171 |
+ |
|
172 |
|
#endif |