--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/10/28 16:03:37 829 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/10/29 20:41:39 843 @@ -514,34 +514,48 @@ void SimInfo::setRcut( double theRcut ){ void SimInfo::setRcut( double theRcut ){ - - if( !haveOrigRcut ){ - haveOrigRcut = 1; - origRcut = theRcut; - } rCut = theRcut; checkCutOffs(); } -void SimInfo::setEcr( double theEcr ){ +void SimInfo::setDefaultRcut( double theRcut ){ - if( !haveOrigEcr ){ - haveOrigEcr = 1; - origEcr = theEcr; - } + haveOrigRcut = 1; + origRcut = theRcut; + rCut = theRcut; + + notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); +} + +void SimInfo::setEcr( double theEcr ){ ecr = theEcr; checkCutOffs(); } +void SimInfo::setDefaultEcr( double theEcr ){ + + haveOrigEcr = 1; + origEcr = theEcr; + + ecr = theEcr; + notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); +} + void SimInfo::setEcr( double theEcr, double theEst ){ est = theEst; setEcr( theEcr ); } +void SimInfo::setDefaultEcr( double theEcr, double theEst ){ + est = theEst; + setDefaultEcr( theEcr ); +} + + void SimInfo::checkCutOffs( void ){ int cutChanged = 0;