TABLE OF CONTENTS


::pwtk::atmPosTo

SYNOPSIS

proc ::pwtk::atmPosTo {atmPos x0 y0 z0} {

PURPOSE

Shift atomic positions "atmPos" such that the barycenter is at "x0 y0 z0".

ARGUMENTS

RETURN VALUE

Shifted atomic positions

SOURCE

    lassign [barycenter $atmPos] mx my mz
    return [shiftAtmPos -$mx+$x0 -$my+$y0 -$mz+$z0 $atmPos]
}