--- trunk/OOPSE/libmdtools/Atom.cpp 2004/04/19 22:13:01 1125 +++ trunk/OOPSE/libmdtools/Atom.cpp 2004/08/23 15:11:36 1452 @@ -48,7 +48,8 @@ void Atom::setCoords(void){ &trq, &Amat, &mu, - &ul ); + &ul, + &quat); } else{ sprintf( painCave.errMsg, @@ -148,6 +149,23 @@ void Atom::getFrc( double theF[3] ){ } } +void Atom::setFrc( double theF[3] ){ + + if( hasCoords ){ + frc[offsetX] = theF[0]; + frc[offsetY] = theF[1]; + frc[offsetZ] = theF[2]; + } + else{ + + sprintf( painCave.errMsg, + "Attempt to set frc for atom %d before coords set.\n", + index ); + painCave.isFatal = 1; + simError(); + } +} + void Atom::addFrc( double theF[3] ){ if( hasCoords ){ @@ -183,7 +201,3 @@ void Atom::zeroForces( void ){ } } -void Atom::accept(BaseVisitor* v){ - v->visit(this); -} -