| # | Line 657 | Line 657 | double DUFF::getAtomTypeMass (char* atomType) { | |
|---|---|---|
| 657 | initFortran( entry_plug->useReactionField ); | |
| 658 | } | |
| 659 | ||
| 660 | – | double DUFF::getAtomTypeMass (char* atomType) { |
| 660 | ||
| 662 | – | currentAtomType = headAtomType->find( atomType ); |
| 663 | – | if( currentAtomType == NULL ){ |
| 664 | – | sprintf( painCave.errMsg, |
| 665 | – | "AtomType error, %s not found in force file.\n", |
| 666 | – | atomType ); |
| 667 | – | painCave.isFatal = 1; |
| 668 | – | simError(); |
| 669 | – | } |
| 670 | – | |
| 671 | – | return currentAtomType->mass; |
| 672 | – | } |
| 673 | – | |
| 661 | void DUFF::readParams( void ){ | |
| 662 | ||
| 663 | int identNum, isError; | |
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