| 9 |
|
#include <mpi.h> |
| 10 |
|
#endif //is_mpi |
| 11 |
|
|
| 12 |
< |
#include "ForceFields.hpp" |
| 13 |
< |
#include "SRI.hpp" |
| 14 |
< |
#include "simError.h" |
| 12 |
> |
#include "UseTheForce/ForceFields.hpp" |
| 13 |
> |
#include "primitives/SRI.hpp" |
| 14 |
> |
#include "utils/simError.h" |
| 15 |
> |
#include "UseTheForce/DarkSide/atype_interface.h" |
| 16 |
|
|
| 17 |
< |
#include "fortranWrappers.hpp" |
| 17 |
> |
//#include "UseTheForce/fortranWrappers.hpp" |
| 18 |
|
|
| 19 |
|
#ifdef IS_MPI |
| 20 |
< |
#include "mpiForceField.h" |
| 20 |
> |
#include "UseTheForce/mpiForceField.h" |
| 21 |
|
#endif // is_mpi |
| 22 |
|
|
| 23 |
|
|
| 129 |
|
currentAtomType = NULL; |
| 130 |
|
|
| 131 |
|
// do the funtion wrapping |
| 132 |
< |
wrapMeFF( this ); |
| 132 |
> |
// wrapMeFF( this ); |
| 133 |
|
|
| 134 |
|
#ifdef IS_MPI |
| 135 |
|
int i; |
| 225 |
|
#endif // is_mpi |
| 226 |
|
} |
| 227 |
|
|
| 228 |
< |
void LJFF::initForceField( int ljMixRule ){ |
| 228 |
> |
void LJFF::initForceField(){ |
| 229 |
|
|
| 230 |
< |
initFortran( ljMixRule, 0 ); |
| 230 |
> |
initFortran(0); |
| 231 |
|
} |
| 232 |
|
|
| 233 |
|
void LJFF::cleanMe( void ){ |
