--- trunk/OOPSE/libmdtools/Atom.cpp 2004/04/20 05:39:38 1126 +++ trunk/OOPSE/libmdtools/Atom.cpp 2004/04/27 16:26:44 1136 @@ -48,7 +48,9 @@ void Atom::setCoords(void){ &trq, &Amat, &mu, - &ul ); + &ul, + &rc, + &massRatio); } else{ sprintf( painCave.errMsg, @@ -183,3 +185,35 @@ void Atom::zeroForces( void ){ } } +void Atom::getRc(double theRc[3]){ + + if( hasCoords ){ + theRc[0] = rc[offsetX]; + theRc[1] = rc[offsetY]; + theRc[2] = rc[offsetZ]; + } + else{ + + sprintf( painCave.errMsg, + "Attempt to get rc for atom %d before coords set.\n", + index ); + painCave.isFatal = 1; + simError(); + } + +} + +void Atom::setRc(double theRc[3]){ + if( hasCoords ){ + rc[offsetX] = theRc[0] ; + rc[offsetY] = theRc[1]; + rc[offsetZ] = theRc[2]; + } + else{ + + sprintf( painCave.errMsg, + "Attempt to set rc for atom %d before coords set.\n", + index ); + painCave.isFatal = 1; + } +}