--- trunk/OOPSE/libmdtools/WATER.cpp 2004/04/12 20:32:20 1097 +++ trunk/OOPSE/libmdtools/WATER.cpp 2004/04/15 16:18:26 1113 @@ -660,6 +660,8 @@ void WATER::initializeAtoms( int nAtoms, Atom** the_at the_atoms[i]->setIdent( currentAtomType->ident ); if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; + + the_atoms[i]->setHasCharge(currentAtomType->isCharge); if( currentAtomType->isDirectional ){ currentDirectionalType = @@ -692,14 +694,6 @@ void WATER::initializeAtoms( int nAtoms, Atom** the_at dAtom->setI( inertialMat ); entry_plug->n_dipoles++; - } - else{ - sprintf( painCave.errMsg, - "WATER error: Atom \"%s\" is directional, yet no standard" - " orientation was specifed in the BASS file.\n", - currentAtomType->name ); - painCave.isFatal = 1; - simError(); } } }