--- trunk/OOPSE/libmdtools/DUFF.cpp 2003/10/28 16:03:37 829 +++ trunk/OOPSE/libmdtools/DUFF.cpp 2004/01/13 23:01:43 941 @@ -32,6 +32,7 @@ namespace DUFF_NS { // restrict the access of the fol double mass; double epslon; double sigma; + double charge; double dipole; double w0; double v0; @@ -41,6 +42,7 @@ namespace DUFF_NS { // restrict the access of the fol double rlp; double rup; int isSSD; + int isCharge; int isDipole; int ident; int last; // 0 -> default @@ -779,11 +781,13 @@ void DUFF::readParams( void ){ int isGB = 0; int isLJ = 1; int isEAM =0; + int isCharge = 0; + double charge=0.0; currentAtomType = headAtomType->next;; while( currentAtomType != NULL ){ - if(currentAtomType->isDipole) entry_plug->useDipole = 1; + if(currentAtomType->isDipole) entry_plug->useDipoles = 1; if(currentAtomType->isSSD) { entry_plug->useSticky = 1; set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), @@ -800,8 +804,10 @@ void DUFF::readParams( void ){ &(currentAtomType->isDipole), &isGB, &isEAM, + &isCharge, &(currentAtomType->epslon), &(currentAtomType->sigma), + &charge, &(currentAtomType->dipole), &isError ); if( isError ){