93 |
|
int numCutoffGroups; |
94 |
|
CutoffGroup* myCutoffGroup; |
95 |
|
vector<CutoffGroup*>::iterator iterCutoff; |
96 |
< |
double com[3]; |
96 |
> |
Vector3d com; |
97 |
|
vector<double> rcGroup; |
98 |
|
|
99 |
|
short int passedCalcPot = (short int)calcPot; |
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(); |