| # | Line 658 | Line 658 | void DUFF::initForceField( int ljMixRule ){ | |
|---|---|---|
| 658 | initFortran( ljMixRule, entry_plug->useReactionField ); | |
| 659 | } | |
| 660 | ||
| 661 | + | double DUFF::getAtomTypeMass (char* atomType) { |
| 662 | ||
| 663 | + | currentAtomType = headAtomType->find( atomType ); |
| 664 | + | if( currentAtomType == NULL ){ |
| 665 | + | sprintf( painCave.errMsg, |
| 666 | + | "AtomType error, %s not found in force file.\n", |
| 667 | + | atomType ); |
| 668 | + | painCave.isFatal = 1; |
| 669 | + | simError(); |
| 670 | + | } |
| 671 | + | |
| 672 | + | return currentAtomType->mass; |
| 673 | + | } |
| 674 | + | |
| 675 | void DUFF::readParams( void ){ | |
| 676 | ||
| 677 | int identNum; | |
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