--- trunk/OOPSE/libmdtools/DUFF.cpp 2003/07/17 19:25:51 631 +++ trunk/OOPSE/libmdtools/DUFF.cpp 2003/07/17 20:32:24 635 @@ -35,6 +35,11 @@ namespace DUFF_NS { // restrict the access of the fol double dipole; double w0; double v0; + double v0p; + double rl; + double ru; + double rlp; + double rup; int isSSD; int isDipole; int ident; @@ -138,6 +143,11 @@ namespace DUFF_NS { // restrict the access of the fol next->dipole = info.dipole; next->w0 = info.w0; next->v0 = info.v0; + next->v0p = info.v0p; + next->rl = info.rl; + next->ru = info.ru; + next->rlp = info.rlp; + next->rup = info.rup; next->ident = info.ident; } } @@ -154,6 +164,11 @@ namespace DUFF_NS { // restrict the access of the fol info.dipole = dipole; info.w0 = w0; info.v0 = v0; + info.v0p = v0p; + info.rl = rl; + info.ru = ru; + info.rlp = rlp; + info.rup = rup; info.ident = ident; info.last = 0; } @@ -170,6 +185,11 @@ namespace DUFF_NS { // restrict the access of the fol double dipole; double w0; double v0; + double v0p; + double rl; + double ru; + double rlp; + double rup; int ident; LinkedAtomType* next; }; @@ -774,7 +794,10 @@ void DUFF::readParams( void ){ if(currentAtomType->isDipole) entry_plug->useDipole = 1; if(currentAtomType->isSSD) { entry_plug->useSticky = 1; - set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0)); + set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), + &(currentAtomType->v0p), + &(currentAtomType->rl), &(currentAtomType->ru), + &(currentAtomType->rlp), &(currentAtomType->rup)); } if( currentAtomType->name[0] != '\0' ){ @@ -1496,8 +1519,52 @@ int DUFF_NS::parseAtom( char *lineBuffer, int lineNum, } info.v0 = atof( the_token ); + if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ + sprintf( painCave.errMsg, + "Error parseing AtomTypes: line %d\n", lineNum ); + painCave.isFatal = 1; + simError(); + } + + info.v0p = atof( the_token ); + + if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ + sprintf( painCave.errMsg, + "Error parseing AtomTypes: line %d\n", lineNum ); + painCave.isFatal = 1; + simError(); + } + + info.rl = atof( the_token ); + + if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ + sprintf( painCave.errMsg, + "Error parseing AtomTypes: line %d\n", lineNum ); + painCave.isFatal = 1; + simError(); + } + + info.ru = atof( the_token ); + + if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ + sprintf( painCave.errMsg, + "Error parseing AtomTypes: line %d\n", lineNum ); + painCave.isFatal = 1; + simError(); + } + + info.rlp = atof( the_token ); + + if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ + sprintf( painCave.errMsg, + "Error parseing AtomTypes: line %d\n", lineNum ); + painCave.isFatal = 1; + simError(); + } + + info.rup = atof( the_token ); } - else info.v0 = info.w0 = 0.0; + else info.v0 = info.w0 = info.v0p = info.rl = info.ru = info.rlp = info.rup = 0.0; return 1; }