9 |
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#include <mpi.h> |
10 |
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#endif //is_mpi |
11 |
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|
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 |
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|
16 |
– |
#include "fortranWrappers.hpp" |
16 |
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|
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 |
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|
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), |