| 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; |
| 396 |
|
#endif // is_mpi |
| 397 |
|
|
| 398 |
|
} |
| 396 |
– |
|
| 397 |
– |
double LJFF::getAtomTypeMass (char* atomType) { |
| 399 |
|
|
| 399 |
– |
currentAtomType = headAtomType->find( atomType ); |
| 400 |
– |
if( currentAtomType == NULL ){ |
| 401 |
– |
sprintf( painCave.errMsg, |
| 402 |
– |
"AtomType error, %s not found in force file.\n", |
| 403 |
– |
atomType ); |
| 404 |
– |
painCave.isFatal = 1; |
| 405 |
– |
simError(); |
| 406 |
– |
} |
| 407 |
– |
|
| 408 |
– |
return currentAtomType->mass; |
| 409 |
– |
} |
| 410 |
– |
|
| 400 |
|
void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
| 401 |
|
|
| 402 |
|
int i; |
