# | 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 ){ |
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