| 356 |
|
|
| 357 |
|
AtomType* at = new AtomType(); |
| 358 |
|
at->setIdent(currentAtomType->ident); |
| 359 |
+ |
printf ("currentName = %s\n", currentAtomType->name); |
| 360 |
|
at->setName(currentAtomType->name); |
| 361 |
+ |
printf("Did setName\n"); |
| 362 |
|
at->setLennardJones(); |
| 363 |
+ |
printf("Did setLennardJones\n"); |
| 364 |
|
at->complete(); |
| 365 |
+ |
printf("Did complete\n"); |
| 366 |
|
|
| 367 |
|
} |
| 368 |
|
currentAtomType = currentAtomType->next; |
| 387 |
|
currentAtomType = currentAtomType->next; |
| 388 |
|
} |
| 389 |
|
|
| 390 |
< |
entry_plug->useLJ = 1; |
| 390 |
> |
entry_plug->useLennardJones = 1; |
| 391 |
|
|
| 392 |
|
#ifdef IS_MPI |
| 393 |
|
sprintf( checkPointMsg, |
| 394 |
|
"LJFF atom structures successfully sent to fortran\n" ); |
| 395 |
|
MPIcheckPoint(); |
| 396 |
|
#endif // is_mpi |
| 393 |
– |
|
| 394 |
– |
} |
| 395 |
– |
|
| 396 |
– |
double LJFF::getAtomTypeMass (char* atomType) { |
| 397 |
– |
|
| 398 |
– |
currentAtomType = headAtomType->find( atomType ); |
| 399 |
– |
if( currentAtomType == NULL ){ |
| 400 |
– |
sprintf( painCave.errMsg, |
| 401 |
– |
"AtomType error, %s not found in force file.\n", |
| 402 |
– |
atomType ); |
| 403 |
– |
painCave.isFatal = 1; |
| 404 |
– |
simError(); |
| 405 |
– |
} |
| 397 |
|
|
| 407 |
– |
return currentAtomType->mass; |
| 398 |
|
} |
| 399 |
|
|
| 400 |
|
void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
