17 |
|
#include "utils/simError.h" |
18 |
|
#include "UseTheForce/ForceFields.hpp" |
19 |
|
#include "primitives/Atom.hpp" |
20 |
< |
#include "UseTheForce/fortranWrappers.hpp" |
20 |
> |
#include "UseTheForce/doForces_interface.h" |
21 |
|
|
22 |
|
|
23 |
|
void ForceFields::calcRcut( void ){ |
168 |
|
startProfile(pro8); |
169 |
|
#endif |
170 |
|
|
171 |
< |
fortranForceLoop( pos, |
171 |
> |
doForceLoop( pos, |
172 |
|
rc, |
173 |
|
A, |
174 |
|
u_l, |
230 |
|
} |
231 |
|
|
232 |
|
|
233 |
< |
void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ |
233 |
> |
void ForceFields::initFortran(int useReactionField ){ |
234 |
|
|
235 |
|
int isError; |
236 |
|
|
237 |
|
isError = 0; |
238 |
< |
initFortranFF( &ljMixPolicy, &useReactionField, &isError ); |
238 |
> |
initFortranFF( &useReactionField, &isError ); |
239 |
|
|
240 |
|
if(isError){ |
241 |
|
sprintf( painCave.errMsg, |
243 |
|
painCave.isFatal = 1; |
244 |
|
simError(); |
245 |
|
} |
246 |
– |
|
246 |
|
|
247 |
+ |
|
248 |
|
#ifdef IS_MPI |
249 |
|
sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" ); |
250 |
|
MPIcheckPoint(); |