14 |
|
#include "utils/simError.h" |
15 |
|
|
16 |
|
#include "UseTheForce/fortranWrappers.hpp" |
17 |
+ |
#include "UseTheForce/DarkSide/shapes_interface.h" |
18 |
|
|
19 |
|
#ifdef IS_MPI |
20 |
|
#include "UseTheForce/mpiForceField.h" |
128 |
|
} |
129 |
|
|
130 |
|
|
131 |
< |
void Shapes_FF::initForceField(int ljMixRule){ |
132 |
< |
initFortran(ljMixRule, 0); |
131 |
> |
void Shapes_FF::initForceField(){ |
132 |
> |
initFortran(0); |
133 |
|
} |
134 |
|
|
135 |
|
|
309 |
|
currentAtomType = currentAtomType->next; |
310 |
|
} |
311 |
|
|
312 |
< |
entry_plug->useLJ = 0; |
312 |
> |
entry_plug->useLennardJones = 0; |
313 |
|
entry_plug->useEAM = 1; |
314 |
|
// Walk down again and send out EAM type |
315 |
|
currentAtomType = headAtomType->next; |