--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/11/10 21:50:36 859 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/11/21 19:31:05 872 @@ -20,6 +20,9 @@ inline double roundMe( double x ){ return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 ); } +inline double min( double a, double b ){ + return (a < b ) ? a : b; +} SimInfo* currentInfo; @@ -539,11 +542,10 @@ void SimInfo::setDefaultEcr( double theEcr ){ void SimInfo::setDefaultEcr( double theEcr ){ haveEcr = 1; + ecr = theEcr; ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; - ecr = theEcr; - notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); }