| 394 |
|
"LJFF atom structures successfully sent to fortran\n" ); |
| 395 |
|
MPIcheckPoint(); |
| 396 |
|
#endif // is_mpi |
| 397 |
– |
|
| 398 |
– |
} |
| 399 |
– |
|
| 400 |
– |
double LJFF::getAtomTypeMass (char* atomType) { |
| 401 |
– |
|
| 402 |
– |
currentAtomType = headAtomType->find( atomType ); |
| 403 |
– |
if( currentAtomType == NULL ){ |
| 404 |
– |
sprintf( painCave.errMsg, |
| 405 |
– |
"AtomType error, %s not found in force file.\n", |
| 406 |
– |
atomType ); |
| 407 |
– |
painCave.isFatal = 1; |
| 408 |
– |
simError(); |
| 409 |
– |
} |
| 397 |
|
|
| 411 |
– |
return currentAtomType->mass; |
| 398 |
|
} |
| 399 |
|
|
| 400 |
|
void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
