# $Id: au-iso.vmd,v 1.2 2004/05/21 15:50:29 akohlmey Exp $
# Display settings
display projection   Orthographic
display nearclip set 0.000000
display farclip  set 10.000000
display depthcue   off
# store the molecule id for later use
set updmol [mol new {au-dens-0.cube} type cube waitfor all]
mol addfile {au-dens-1.cube} type cube waitfor all
mol addfile {au-dens-2.cube} type cube waitfor all
mol addfile {au-dens-3.cube} type cube waitfor all
mol addfile {au-dens-4.cube} type cube waitfor all
mol addfile {au-dens-5.cube} type cube waitfor all
mol addfile {au-dens-6.cube} type cube waitfor all
mol addfile {au-dens-7.cube} type cube waitfor all
mol addfile {au-dens-8.cube} type cube waitfor all
mol addfile {au-dens-9.cube} type cube waitfor all
mol addfile {au-dens-10.cube} type cube waitfor all
mol addfile {au-dens-11.cube} type cube waitfor all
mol addfile {au-dens-12.cube} type cube waitfor all
mol addfile {au-dens-13.cube} type cube waitfor all
mol addfile {au-dens-14.cube} type cube waitfor all
mol addfile {au-dens-15.cube} type cube waitfor all
mol addfile {au-dens-16.cube} type cube waitfor all
mol addfile {au-dens-17.cube} type cube waitfor all
mol addfile {au-dens-18.cube} type cube waitfor all
mol addfile {au-dens-19.cube} type cube waitfor all
mol addfile {au-dens-20.cube} type cube waitfor all
mol addfile {au-dens-21.cube} type cube waitfor all
mol addfile {au-dens-22.cube} type cube waitfor all
mol addfile {au-dens-23.cube} type cube waitfor all
mol addfile {au-dens-24.cube} type cube waitfor all

mol delrep 0 top
mol representation CPK 1.700000 0.300000 20.000000 16.000000
mol color Name
mol selection {name H}
mol material Opaque
mol addrep top
mol color ColorID 5
mol representation VDW 0.600000 30.000000
mol selection {name Au}
mol addrep top
mol color Name
mol representation Isosurface 0.000000 3.000000 1.000000 1.000000
mol selection {all}
mol addrep top
mol representation Isosurface 0.04 0.0 0.0 0.0
mol color ColorID 15
mol selection {name Au}
# store name of the isosurface representation (id=3) for later use
mol addrep top
set updrep [mol repname top 3]
mol rename top {Golden Shot}

rotate z by -90
rotate x by -90
rotate x by 2
rotate y by 3
rotate x by 2

# use the volumetric data set for the isosurface corresponding to the frame.
# $updmol contains the id of the molecule and $updrep the (unique) name of 
# the isosurface representation
#
proc update_iso {args} { 
    global updmol
    global updrep

    # get representation id and return if invalid
    set repid [mol repindex $updmol $updrep]
    if {$repid < 0} { return }

    # update representation but replace the data set 
    # id with the current frame number.
    set frame [molinfo $updmol get frame]
    lassign [molinfo $updmol get "{rep $repid}"] rep
    mol representation [lreplace $rep 2 2 $frame]
    mol modrep $repid $updmol
}

trace variable vmd_frame($updmol) w update_iso
animate goto 0