| # | Line 418 | Line 418 | void LJFF::initializeAtoms( int nAtoms, Atom** the_ato | |
|---|---|---|
| 418 | } | |
| 419 | ||
| 420 | the_atoms[i]->setMass( currentAtomType->mass ); | |
| 421 | – | the_atoms[i]->setEpslon( currentAtomType->epslon ); |
| 422 | – | the_atoms[i]->setSigma( currentAtomType->sigma ); |
| 421 | the_atoms[i]->setIdent( currentAtomType->ident ); | |
| 424 | – | the_atoms[i]->setLJ(); |
| 422 | ||
| 423 | if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; | |
| 424 | } | |
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