| # | Line 505 | Line 505 | void TraPPE_ExFF::initializeAtoms( void ){ | |
|---|---|---|
| 505 | currentAtomType = headAtomType; | |
| 506 | while( currentAtomType != NULL ){ | |
| 507 | ||
| 508 | – | if(currentAtomType->isDipole) entry_plug->useReactionField = 1; |
| 508 | if(currentAtomType->isDipole) entry_plug->useDipole = 1; | |
| 509 | if(currentAtomType->isSSD) entry_plug->useSticky = 1; | |
| 510 | ||
| # | Line 552 | Line 551 | void TraPPE_ExFF::initializeAtoms( void ){ | |
| 551 | DirectionalAtom* dAtom; | |
| 552 | ||
| 553 | for( i=0; i<nAtoms; i++ ){ | |
| 554 | + | |
| 555 | ||
| 556 | currentAtomType = headAtomType->find( the_atoms[i]->getType() ); | |
| 557 | if( currentAtomType == NULL ){ | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |