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 ){ |