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
- atmPos -- atomic positions (atSym x y z [ix iy iz] per line)
- x0 y0 z0 -- point where to shift the barycenter to
RETURN VALUE
Shifted atomic positions
SOURCE
lassign [barycenter $atmPos] mx my mz return [shiftAtmPos -$mx+$x0 -$my+$y0 -$mz+$z0 $atmPos] }