| 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 |
|
|
| 16 |
– |
#include "fortranWrappers.hpp" |
| 16 |
|
|
| 17 |
+ |
#include "UseTheForce/DarkSide/atype_interface.h" |
| 18 |
+ |
#include "UseTheForce/DarkSide/sticky_interface.h" |
| 19 |
+ |
|
| 20 |
|
#ifdef IS_MPI |
| 21 |
< |
#include "mpiForceField.h" |
| 21 |
> |
#include "UseTheForce/mpiForceField.h" |
| 22 |
|
#endif // is_mpi |
| 23 |
|
|
| 24 |
|
|
| 255 |
|
headDirectionalType = NULL; |
| 256 |
|
currentDirectionalType = NULL; |
| 257 |
|
|
| 256 |
– |
// do the funtion wrapping |
| 257 |
– |
wrapMeFF( this ); |
| 258 |
– |
|
| 258 |
|
#ifdef IS_MPI |
| 259 |
|
int i; |
| 260 |
|
|
| 391 |
|
} |
| 392 |
|
|
| 393 |
|
|
| 394 |
< |
void WATER::initForceField( int ljMixRule ){ |
| 394 |
> |
void WATER::initForceField(){ |
| 395 |
|
|
| 396 |
< |
initFortran( ljMixRule, entry_plug->useReactionField ); |
| 396 |
> |
initFortran(entry_plug->useReactionField ); |
| 397 |
|
} |
| 398 |
|
|
| 399 |
|
|
| 568 |
|
if ( currentDirectionalType->isDipole ) entry_plug->useDipoles = 1; |
| 569 |
|
if ( currentDirectionalType->isSticky ) { |
| 570 |
|
entry_plug->useSticky = 1; |
| 571 |
< |
set_sticky_params( &(currentDirectionalType->w0), |
| 571 |
> |
makeStickyType( &(currentDirectionalType->w0), |
| 572 |
|
&(currentDirectionalType->v0), |
| 573 |
|
&(currentDirectionalType->v0p), |
| 574 |
|
&(currentDirectionalType->rl), |
