| 301 |
|
#endif // is_mpi |
| 302 |
|
|
| 303 |
|
} |
| 304 |
– |
|
| 305 |
– |
void TraPPE_ExFF::initFortran( void ){ |
| 306 |
– |
|
| 307 |
– |
int nLocal = entry_plug->n_atoms; |
| 308 |
– |
int *ident; |
| 309 |
– |
int isError; |
| 310 |
– |
int i; |
| 304 |
|
|
| 312 |
– |
ident = new int[nLocal]; |
| 305 |
|
|
| 314 |
– |
for(i=0; i<nLocal; i++){ |
| 315 |
– |
ident[i] = entry_plug->atoms[i]->getIdent(); |
| 316 |
– |
} |
| 317 |
– |
|
| 318 |
– |
isError = 0; |
| 319 |
– |
initfortran( &nLocal, ident, &isError ); |
| 320 |
– |
|
| 321 |
– |
if(isError){ |
| 322 |
– |
sprintf( painCave.errMsg, |
| 323 |
– |
"TraPPE_ExFF error: There was an error initializing the component list in fortran.\n" ); |
| 324 |
– |
painCave.isFatal = 1; |
| 325 |
– |
simError(); |
| 326 |
– |
} |
| 327 |
– |
|
| 328 |
– |
|
| 329 |
– |
#ifdef IS_MPI |
| 330 |
– |
sprintf( checkPointMsg, "TraPPE_ExFF successfully initialized the fortran component list.\n" ); |
| 331 |
– |
MPIcheckPoint(); |
| 332 |
– |
#endif // is_mpi |
| 333 |
– |
|
| 334 |
– |
delete[] ident; |
| 335 |
– |
|
| 336 |
– |
} |
| 337 |
– |
|
| 338 |
– |
|
| 339 |
– |
|
| 340 |
– |
|
| 306 |
|
void TraPPE_ExFF::initializeAtoms( void ){ |
| 307 |
|
|
| 308 |
|
class LinkedType { |
