[gmx-developers] rvec structure
hessb at mpip-mainz.mpg.de
Thu Jul 7 15:46:31 CEST 2005
Nathan Moore wrote:
>I'm looking into the move_x and move_f functions.
>Do I understand the rvec structure properly: Atom i is described by rvec
>(x[i],v[i],f[i]), and the cartesian components are accessible with the
>printf("atom i=%d is at X=(%f, %f, %f)\n",
> i, x[i], x[i], x[i]);
I suppose you meant x[i], x[i], x[i].
But as David said before, you can pass the whole array using x
to an MPI function which expects a real *, no conversion is required.
More information about the gromacs.org_gmx-developers