653 |
|
} |
654 |
|
|
655 |
|
|
656 |
< |
void DUFF::initForceField( int ljMixRule ){ |
656 |
> |
void DUFF::initForceField(){ |
657 |
|
|
658 |
< |
initFortran( ljMixRule, entry_plug->useReactionField ); |
658 |
> |
initFortran( entry_plug->useReactionField ); |
659 |
|
} |
660 |
|
|
661 |
|
double DUFF::getAtomTypeMass (char* atomType) { |
801 |
|
if(currentAtomType->isDipole) entry_plug->useDipoles = 1; |
802 |
|
if(currentAtomType->isSSD) { |
803 |
|
entry_plug->useSticky = 1; |
804 |
< |
set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), |
805 |
< |
&(currentAtomType->v0p), |
806 |
< |
&(currentAtomType->rl), &(currentAtomType->ru), |
807 |
< |
&(currentAtomType->rlp), &(currentAtomType->rup)); |
804 |
> |
makeStickyType( &(currentAtomType->w0), &(currentAtomType->v0), |
805 |
> |
&(currentAtomType->v0p), |
806 |
> |
&(currentAtomType->rl), &(currentAtomType->ru), |
807 |
> |
&(currentAtomType->rlp), &(currentAtomType->rup)); |
808 |
|
} |
809 |
|
|
810 |
|
if( currentAtomType->name[0] != '\0' ){ |