| 657 |
|
initFortran( entry_plug->useReactionField ); |
| 658 |
|
} |
| 659 |
|
|
| 660 |
– |
double DUFF::getAtomTypeMass (char* atomType) { |
| 660 |
|
|
| 662 |
– |
currentAtomType = headAtomType->find( atomType ); |
| 663 |
– |
if( currentAtomType == NULL ){ |
| 664 |
– |
sprintf( painCave.errMsg, |
| 665 |
– |
"AtomType error, %s not found in force file.\n", |
| 666 |
– |
atomType ); |
| 667 |
– |
painCave.isFatal = 1; |
| 668 |
– |
simError(); |
| 669 |
– |
} |
| 670 |
– |
|
| 671 |
– |
return currentAtomType->mass; |
| 672 |
– |
} |
| 673 |
– |
|
| 661 |
|
void DUFF::readParams( void ){ |
| 662 |
|
|
| 663 |
|
int identNum, isError; |
| 1096 |
|
|
| 1097 |
|
#endif // is_mpi |
| 1098 |
|
|
| 1099 |
< |
entry_plug->useLJ = 1; |
| 1099 |
> |
entry_plug->useLennardJones = 1; |
| 1100 |
|
} |
| 1101 |
|
|
| 1102 |
|
|
