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 |
|
|