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 ){ |