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 |
|
|