--- trunk/OOPSE/libmdtools/notifyCutoffs.F90 2003/07/25 20:00:17 653 +++ trunk/OOPSE/libmdtools/notifyCutoffs.F90 2004/01/15 01:14:55 945 @@ -2,6 +2,7 @@ module notifyCutoffs use definitions use do_Forces, only: setRlistDF + use charge_charge, only: setCutoffsCharge use dipole_dipole, only: setCutoffsDipole use reaction_field, only: setCutoffsRF use lj, only: setCutoffLJ @@ -20,18 +21,22 @@ module notifyCutoffs real(kind=dp) :: rtaper, rcut, rlist, ecr integer :: localError - - + rcut = this_rcut rlist = this_rlist ecr = this_ecr rtaper = this_ecr - this_est + if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then + write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr + endif call setRlistDF( rlist ) + call setCutoffsCharge( ecr, rtaper ) call setCutoffsDipole( ecr, rtaper ) call setCutoffsRF( ecr, rtaper ) call setCutoffLJ( rcut, localError ) + call setCutoffEAM(rcut,localError) end subroutine cutoffNotify