| # | Line 754 | Line 754 | void TraPPE_ExFF::readParams( void ){ | |
|---|---|---|
| 754 | ||
| 755 | int isGB = 0; | |
| 756 | int isLJ = 1; | |
| 757 | + | int isEAM = 0; |
| 758 | + | int isCharge = 0; |
| 759 | double GB_dummy = 0.0; | |
| 760 | + | double charge = 0.0; |
| 761 | ||
| 762 | ||
| 763 | currentAtomType = headAtomType->next;; | |
| # | Line 773 | Line 776 | void TraPPE_ExFF::readParams( void ){ | |
| 776 | &(currentAtomType->isSSD), | |
| 777 | &(currentAtomType->isDipole), | |
| 778 | &isGB, | |
| 779 | + | &isEAM, |
| 780 | + | &isCharge, |
| 781 | &(currentAtomType->epslon), | |
| 782 | &(currentAtomType->sigma), | |
| 783 | + | &charge, |
| 784 | &(currentAtomType->dipole), | |
| 785 | &isError ); | |
| 786 | if( isError ){ | |
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