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 { |