--- trunk/OOPSE/libmdtools/do_Forces.F90 2003/07/01 22:39:53 571 +++ trunk/OOPSE/libmdtools/do_Forces.F90 2003/07/02 21:26:55 572 @@ -4,7 +4,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: do_Forces.F90,v 1.16 2003-07-01 22:39:53 gezelter Exp $, $Date: 2003-07-01 22:39:53 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ +!! @version $Id: do_Forces.F90,v 1.17 2003-07-02 21:26:55 mmeineke Exp $, $Date: 2003-07-02 21:26:55 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ module do_Forces use force_globals @@ -608,18 +608,17 @@ contains if( .not.boxIsOrthorhombic ) then ! calc the scaled coordinates. - scaled = matmul(d, HmatInv) + scaled = matmul(HmatInv, d) ! wrap the scaled coordinates - do i = 1, 3 - scaled(i) = scaled(i) - anint(scaled(i)) - enddo + scaled = scaled - anint(scaled) + ! calc the wrapped real coordinates from the wrapped scaled ! coordinates - d = matmul(scaled,Hmat) + d = matmul(Hmat,scaled) else ! calc the scaled coordinates.